Journal of Chemical Physics via MedWorm.com MedWorm.com provides a medical RSS filtering service. Over 6000 RSS medical sources are combined and output via different filters. This feed contains the latest items from the 'Journal of Chemical Physics' source. Thu, 09 Feb 2012 20:29:21 +0100 Search for a small hole in a cavity wall by intermittent bulk and surface diffusion http://www.medworm.com/index.php?rid=5674481&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054115%2F1%26agg%3Drss Alexander M. Berezhkovskii and Alexander V. Barzykin We study the search of a small round hole in the wall of a spherical cavity by a diffusing particle, which can reversibly bind to the cavity wall and diffuse on the surface being in the bound state. There are two channels for the particle first passage to the hole, through the bulk, and through the ... [J. Chem. Phys. 136, 054115 (2012)] published Tue Feb 7, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674481 Fri, 10 Feb 2012 01:13:15 +0100 5674481 Quadrupole-bound anions: Efficacy of positive versus negative quadrupole moments http://www.medworm.com/index.php?rid=5674480&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054116%2F1%26agg%3Drss W. R. Garrett A pseudopotential method is utilized to study the critical stability of model anions formed by long-range quadrupolar molecular potentials. Results indicate that critical quadrupole moments of simple point-charge triads do not serve well as predictors of real quadrupole-bound anions of systems with ... [J. Chem. Phys. 136, 054116 (2012)] published Tue Feb 7, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674480 Fri, 10 Feb 2012 01:13:15 +0100 5674480 Ultrafast resonance-enhanced multiphoton ionization in the azabenzenes: Pyridine, pyridazine, pyrimidine, and pyrazine http://www.medworm.com/index.php?rid=5674479&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054309%2F1%26agg%3Drss We report on the ultrafast photoionization of pyridine, pyridazine, pyrimidine, and pyrazine. These four molecules represent a systematic series of perturbations into the structure of a benzene ring which explores the substitution of a CH entity with a nitrogen atom, creating a heterocyclic structur ... [J. Chem. Phys. 136, 054309 (2012)] published Tue Feb 7, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674479 Fri, 10 Feb 2012 01:13:15 +0100 5674479 A model for codependent reversible/irreversible growth processes http://www.medworm.com/index.php?rid=5674478&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054705%2F1%26agg%3Drss Sagi Eppel A model for codependent growth that combines reversible and irreversible bond formation is developed. The system is composed of two processes: A reversible process which is fast but does not lead to a stable growth by itself, while the irreversible process is stable but is too slow to occur by itsel ... [J. Chem. Phys. 136, 054705 (2012)] published Tue Feb 7, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674478 Fri, 10 Feb 2012 01:13:15 +0100 5674478 Revised self-consistent continuum solvation in electronic-structure calculations http://www.medworm.com/index.php?rid=5674477&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064102%2F1%26agg%3Drss Oliviero Andreussi, Ismaila Dabo, and Nicola Marzari The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of ind ... [J. Chem. Phys. 136, 064102 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674477 Fri, 10 Feb 2012 01:13:15 +0100 5674477 Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics http://www.medworm.com/index.php?rid=5674476&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064501%2F1%26agg%3Drss Florian Goltl and Jurgen Hafner The structural and energetic properties of purely siliceous, proton-, and Cu- and Co-exchanged chabazite have been studied using periodic density-functional (DFT) calculations with both conventional gradient-corrected exchange-correlation functionals and hybrid functionals mixing exact (i.e., Hartre ... [J. Chem. Phys. 136, 064501 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674476 Fri, 10 Feb 2012 01:13:15 +0100 5674476 The role of structure in the nonlinear mechanics of cross-linked semiflexible polymer networks http://www.medworm.com/index.php?rid=5674475&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F065101%2F1%26agg%3Drss We present a 3D network model of realistic, cross-linked semiflexible fibers to study strain-stiffening and the effect of fiber volume-occupancy. We identify two structural parameters, namely, ... [J. Chem. Phys. 136, 065101 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674475 Fri, 10 Feb 2012 01:13:15 +0100 5674475 The role of surface defects in multi-exciton generation of lead selenide and silicon semiconductor quantum dots http://www.medworm.com/index.php?rid=5674474&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064701%2F1%26agg%3Drss Heather M. Jaeger, Sean Fischer, and Oleg V. Prezhdo Multi-exciton generation (MEG), the creation of more than one electron-hole pair per photon absorbed, occurs for excitation energies greater than twice the bandgap (E). Imperfections on the surface of quantum dots, in the form of atomic vacancies or incomplete surface passivation, lead to less than ... [J. Chem. Phys. 136, 064701 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674474 Fri, 10 Feb 2012 01:13:15 +0100 5674474 Mesoscopic analysis of Gibbs' criterion for sessile nanodroplets on trapezoidal substrates http://www.medworm.com/index.php?rid=5674473&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064702%2F1%26agg%3Drss F. Dutka, M. Napiorkowski, and S. Dietrich By taking into account precursor films accompanying nanodroplets on trapezoidal substrates we show that on a mesoscopic level of description one does not observe the phenomenon of liquid-gas-substrate contact line pinning at substrate edges. This phenomenon is present in a macroscopic description an ... [J. Chem. Phys. 136, 064702 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674473 Fri, 10 Feb 2012 01:13:15 +0100 5674473 Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra http://www.medworm.com/index.php?rid=5674472&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064502%2F1%26agg%3Drss Florian Goltl and Jurgen Hafner The influence of the choice of the exchange-correlation functional (semilocal gradient corrected or hybrid functionals) on the electronic properties of metal-exchanged zeolites has been investigated for Cu- and Co-exchanged chabazite. The admixture of exact exchange in hybrid functionals increases t ... [J. Chem. Phys. 136, 064502 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674472 Fri, 10 Feb 2012 01:13:15 +0100 5674472 Selective probe of the morphology and local vibrations at carbon nanoasperities http://www.medworm.com/index.php?rid=5674471&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064505%2F1%26agg%3Drss Toshihiko Fujimori (藤森&#x 5229;彦), Koki Urita (瓜田&#x 5E78;幾), David Tomanek, Tomonori Ohba (大場&#x 53CB;則), Isamu Moriguchi (森口&#x 52C7;) et al. We introduce a way to selectively probe local vibration modes at nanostructured asperities such as tips of carbon nanohorns. Our observations benefit from signal amplification in surface-enhanced Raman scattering (SERS) at sites near a silver surface. We observe nanohorn tip vibration modes in the r ... [J. Chem. Phys. 136, 064505 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674471 Fri, 10 Feb 2012 01:13:15 +0100 5674471 First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH http://www.medworm.com/index.php?rid=5674470&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064507%2F1%26agg%3Drss Huashan Li, Zhibin Lin, Zhigang Wu, and Mark T. Lusk Transition state analyses have been carried out within a density functional theory setting to explain and quantify the distinctly different ways in which hydrogen and methyl terminations serve to protect silicon surfaces from the earliest onset of oxidation. We find that oxidation occurs via direct ... [J. Chem. Phys. 136, 064507 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674470 Fri, 10 Feb 2012 01:13:15 +0100 5674470 Activation of water on the TiO (110) surface: The case of Ti adatoms http://www.medworm.com/index.php?rid=5674469&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064703%2F1%26agg%3Drss Meng Miao, Yingchun Liu, Qi Wang, Tao Wu, Liping Huang et al. Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to acti ... [J. Chem. Phys. 136, 064703 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674469 Fri, 10 Feb 2012 01:13:15 +0100 5674469 Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates http://www.medworm.com/index.php?rid=5674468&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064503%2F1%26agg%3Drss Florian Goltl and Jurgen Hafner The influence of the exchange-correlation functional (semilocal gradient corrected or hybrid functional) on density-functional studies of the adsorption of CO and NO in Cu- and Co-exchanged chabazite has been investigated, extending the studies of the structural and electronic properties of these ma ... [J. Chem. Phys. 136, 064503 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674468 Fri, 10 Feb 2012 01:13:15 +0100 5674468 Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems http://www.medworm.com/index.php?rid=5674467&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064101%2F1%26agg%3Drss Lee M. J. Huntington, Andreas Hansen, Frank Neese, and Marcel Nooijen We have recently introduced a parameterized coupled-cluster singles and doubles model (pCCSD(alpha, beta)) that consists of a bivariate parameterization of the CCSD equations and is inspired by the coupled electron pair approximations. In our previous work, it was demonstrated that the pCCSD(1, 1) m ... [J. Chem. Phys. 136, 064101 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674467 Fri, 10 Feb 2012 01:13:15 +0100 5674467 Analysis of time resolved femtosecond and femtosecond/picosecond coherent anti-Stokes Raman spectroscopy: Application to toluene and Rhodamine 6G http://www.medworm.com/index.php?rid=5674466&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064504%2F1%26agg%3Drss Kai Niu and Soo-Y. Lee The third-order polarization for coherent anti-Stokes Raman scattering (CARS) from a pure state is described by 48 terms in perturbation theory, but only 4 terms satisfy the rotating wave approximation. They are represented by Feynman dual time-line diagrams and four-wave mixing energy level diagram ... [J. Chem. Phys. 136, 064504 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674466 Fri, 10 Feb 2012 01:13:15 +0100 5674466 Elucidation of spin echo small angle neutron scattering correlation functions through model studies http://www.medworm.com/index.php?rid=5674465&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064506%2F1%26agg%3Drss Chwen-Yang Shew and Wei-Ren Chen Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length ... [J. Chem. Phys. 136, 064506 (2012)] published Wed Feb 8, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674465 Fri, 10 Feb 2012 01:13:15 +0100 5674465 A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges http://www.medworm.com/index.php?rid=5674464&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064103%2F1%26agg%3Drss Tobias Morawietz, Vikas Sharma, and Jorg Behler Understanding the unique properties of water still represents a significant challenge for theory and experiment. Computer simulations by molecular dynamics require a reliable description of the atomic interactions, and in recent decades countless water potentials have been reported in the literature ... [J. Chem. Phys. 136, 064103 (2012)] published Thu Feb 9, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674464 Fri, 10 Feb 2012 01:13:15 +0100 5674464 Folding of small origamis http://www.medworm.com/index.php?rid=5674463&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F065102%2F1%26agg%3Drss Jean Michel Arbona, Jean-Pierre Aime, and Juan Elezgaray A model that preserves the known thermodynamic properties of double stranded DNA is introduced to study the formation of more complex DNA constructions, such as small origamis or Holliday junctions. We show that the thermodynamic behaviour of these complex DNA constructions is not only given by thei ... [J. Chem. Phys. 136, 065102 (2012)] published Thu Feb 9, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674463 Fri, 10 Feb 2012 01:13:15 +0100 5674463 Gas-phase structures of neutral silicon clusters http://www.medworm.com/index.php?rid=5674462&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064301%2F1%26agg%3Drss Marko Haertelt, Jonathan T. Lyon, Pieterjan Claes, Jorg de Haeck, Peter Lievens et al. Vibrational spectra of neutral silicon clusters Si, in the size range of n = 610 and for n = 15, have been measured in the gas phase by two fundamentally different IR spectroscopic methods. Silicon clusters composed of 8, 9, and 15 atoms have been studied by IR multiple photon dissociation spectrosc ... [J. Chem. Phys. 136, 064301 (2012)] published Thu Feb 9, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674462 Fri, 10 Feb 2012 01:13:15 +0100 5674462 Time-resolved simultaneous polarized and depolarized light scattering system with high sensitivity to optical anisotropy: Application to phase separation of an optically isotropic liquid mixture http://www.medworm.com/index.php?rid=5674461&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064509%2F1%26agg%3Drss Takehito Koyama and Hajime Tanaka Depolarized light scattering is widely used to probe the spatial correlation of optical anisotropy in crystals, liquid crystals, and viscoelastic materials under stress, and a powerful means to study a non-equilibrium pattern evolution process of such a system. To follow the temporal change in the d ... [J. Chem. Phys. 136, 064509 (2012)] published Thu Feb 9, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674461 Fri, 10 Feb 2012 01:13:15 +0100 5674461 Communication: Angle-resolved thermal dissociative sticking of CH on Pt(111): Further indication that rotation is a spectator to the gas-surface reaction dynamics http://www.medworm.com/index.php?rid=5674460&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F061101%2F1%26agg%3Drss J. K. Navin, S. B. Donald, D. G. Tinney, G. W. Cushing, and I. Harrison Effusive molecular beam measurements of angle-resolved thermal dissociative sticking coefficients for CH impinging on a Pt(111) surface, at a temperature of 700 K, are reported and compared to theoretical predictions. The reactivity falls off steeply as the molecular angle of incidence increases awa ... [J. Chem. Phys. 136, 061101 (2012)] published Thu Feb 9, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674460 Fri, 10 Feb 2012 01:13:15 +0100 5674460 Dynamics and efficiency of a self-propelled, diffusiophoretic swimmer http://www.medworm.com/index.php?rid=5674459&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F064508%2F1%26agg%3Drss Benedikt Sabass and Udo Seifert Active diffusiophoresisswimming through interaction with a self-generated, neutral, solute gradientis a paradigm for autonomous motion at the micrometer scale. We study this propulsion mechanism within a linear response theory. First, we consider several aspects relating to the dynamics of the swimm ... [J. Chem. Phys. 136, 064508 (2012)] published Thu Feb 9, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5674459 Fri, 10 Feb 2012 01:13:15 +0100 5674459 Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics http://www.medworm.com/index.php?rid=5664598&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054109%2F1%26agg%3Drss Scott Habershon We propose an approach to modelling multidimensional quantum systems which uses direct-dynamics trajectories to guide wavefunction propagation. First, trajectory simulations are used to generate a sample of dynamically relevant configurations on the potential energy surface (PES). Second, the sample ... [J. Chem. Phys. 136, 054109 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664598 Tue, 07 Feb 2012 01:08:27 +0100 5664598 The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method http://www.medworm.com/index.php?rid=5664597&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054110%2F1%26agg%3Drss J. S. Spencer, N. S. Blunt, and W. M.C. Foulkes The recently proposed full configuration interaction quantum Monte Carlo method allows access to essentially exact ground-state energies of systems of interacting fermions substantially larger than previously tractable without knowledge of the nodal structure of the ground-state wave function. We in ... [J. Chem. Phys. 136, 054110 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664597 Tue, 07 Feb 2012 01:08:27 +0100 5664597 The multi-configuration electron-nuclear dynamics method applied to LiH http://www.medworm.com/index.php?rid=5664596&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054112%2F1%26agg%3Drss Inga S. Ulusoy and Mathias Nest The multi-configuration electron-nuclear dynamics (MCEND) method is a nonadiabatic quantum dynamics approach to the description of molecular processes. MCEND is a combination of the multi-configuration time-dependent Hartree (MCTDH) method for atoms and its antisymmetrized equivalent MCTDHF for elec ... [J. Chem. Phys. 136, 054112 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664596 Tue, 07 Feb 2012 01:08:27 +0100 5664596 Quasi-variational coupled cluster theory http://www.medworm.com/index.php?rid=5664595&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054114%2F1%26agg%3Drss James B. Robinson and Peter J. Knowles We extend our previous work on the construction of new approximations of the variational coupled cluster method. By combining several linked pair functional transformations in such a way as to give appropriately balanced infinite-order contributions, in order to approximate well at all orders, we f ... [J. Chem. Phys. 136, 054114 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664595 Tue, 07 Feb 2012 01:08:27 +0100 5664595 Stochastic mapping of the Michaelis-Menten mechanism http://www.medworm.com/index.php?rid=5664594&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054111%2F1%26agg%3Drss Eva Doka and Gabor Lente The Michaelis-Menten mechanism is an extremely important tool for understanding enzyme-catalyzed transformation of substrates into final products. In this work, a computationally viable, full stochastic description of the Michaelis-Menten kinetic scheme is introduced based on a stochastic equivalent ... [J. Chem. Phys. 136, 054111 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664594 Tue, 07 Feb 2012 01:08:27 +0100 5664594 Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method http://www.medworm.com/index.php?rid=5664593&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054113%2F1%26agg%3Drss Westin Kurlancheek, Rohini Lochan, Keith Lawler, and Martin Head-Gordon Theory and implementation of the analytical nuclear gradient is presented for orbital optimized scaled opposite-spin perturbation theory (O2). Evaluation of the O2 analytical gradient scales with the 4th power of molecular size, like the O2 energy. Since the O2 method permits optimization of the orb ... [J. Chem. Phys. 136, 054113 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664593 Tue, 07 Feb 2012 01:08:27 +0100 5664593 The electronic spectrum of the C-CH radical http://www.medworm.com/index.php?rid=5664592&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054307%2F1%26agg%3Drss Dongfeng Zhao (赵东锋), Harold Linnartz, and Wim Ubachs The electronic gas-phase absorption spectrum of the bent carbon-chain radical, HCCHCH with C symmetry, is recorded in the 595 nm region by cavity ring-down spectroscopy through an expanding hydrogen plasma. An unambiguous spectroscopic identification becomes possible from a systematic deuterium labe ... [J. Chem. Phys. 136, 054307 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664592 Tue, 07 Feb 2012 01:08:27 +0100 5664592 Surface area controlled heterogeneous nucleation http://www.medworm.com/index.php?rid=5664591&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054704%2F1%26agg%3Drss Brian Steer, Boris Gorbunov, Jonathan Rowles, and David Green Heterogeneous nucleation of liquid from a gas phase on nanoparticles has been studied under various saturation ratios and nuclei size. The probability of liquid droplet nucleation, especially at a low degree of deviation from equilibrium, was measured for both atmospheric aerosol particles and engin ... [J. Chem. Phys. 136, 054704 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664591 Tue, 07 Feb 2012 01:08:27 +0100 5664591 Nonadiabatic dynamics of O(D) + N(XSigma)-->O(P) + N(XSigma) on three coupled potential surfaces: Symmetry, Coriolis, spin-orbit, and Renner-Teller effects http://www.medworm.com/index.php?rid=5664590&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054308%2F1%26agg%3Drss We present the spin-orbit (SO) and Renner-Teller (RT) quantum dynamics of the spin-forbidden quenching O(D) + N(XSigma)-->O(P) + N(XSigma) on the NO X-tildeA, aA, and b-tildeA coupled PESs. We use the permutation-inversion symmetry, propagate coupled-channel (CC) real wavepackets, and compute initia ... [J. Chem. Phys. 136, 054308 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664590 Tue, 07 Feb 2012 01:08:27 +0100 5664590 Mobility matrix of a spherical particle translating and rotating in a viscous fluid confined in a spherical cell, and the rate of escape from the cell http://www.medworm.com/index.php?rid=5664589&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054703%2F1%26agg%3Drss B. U. Felderhof and A. Sellier The mobility matrix of a spherical particle moving in a spherical cavity, filled with a viscous incompressible fluid, and with no-slip boundary condition at the wall of the cavity, is evaluated from the Oseen tensor for the cavity by the method used by Lorentz for a particle near a planar wall. For ... [J. Chem. Phys. 136, 054703 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664589 Tue, 07 Feb 2012 01:08:27 +0100 5664589 Correlated intermolecular coupling fluctuations in photosynthetic complexes http://www.medworm.com/index.php?rid=5664588&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F055102%2F1%26agg%3Drss Sebastiaan M. Vlaming and Robert J. Silbey The functioning and efficiency of natural photosynthetic complexes is strongly influenced by their embedding in a noisy protein environment, which can even serve to enhance the transport efficiency. Interactions with the environment induce fluctuations of the transition energies and couplings betwee ... [J. Chem. Phys. 136, 055102 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664588 Tue, 07 Feb 2012 01:08:27 +0100 5664588 Effects of particles on stability of flow-induced precursors http://www.medworm.com/index.php?rid=5664587&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054903%2F1%26agg%3Drss Peng-Wei Zhu, Andrew W. Phillips, and Graham Edward The effect of two colorant particles with different surface geometries on the stability of shear-induced precursors in isotactic polypropylene was studied after the cessation of shear flow at 140 degrees C. In the absence of particles, the shear-induced precursors survived for at least 100 s after ... [J. Chem. Phys. 136, 054903 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664587 Tue, 07 Feb 2012 01:08:27 +0100 5664587 Methyl group rotation, H spin-lattice relaxation in an organic solid, and the analysis of nonexponential relaxation http://www.medworm.com/index.php?rid=5664586&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054508%2F1%26agg%3Drss We report H spin-lattice relaxation measurements in polycrystalline 4,4-dimethoxybiphenyl at temperatures between 80 and 300 K at NMR frequencies of omega/2pi = 8.50, 22.5, and 53.0 MHz. The data are interpreted in terms of the simplest possible Bloch-Wangsness-Redfield methyl group hopping model. D ... [J. Chem. Phys. 136, 054508 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664586 Tue, 07 Feb 2012 01:08:27 +0100 5664586 Formation of dodecagonal quasicrystals in two-dimensional systems of patchy particles http://www.medworm.com/index.php?rid=5664585&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054904%2F1%26agg%3Drss Marjolein N. van der Linden, Jonathan P. K. Doye, and Ard A. Louis The behaviour of two-dimensional patchy particles with five and seven regularly arranged patches is investigated by computer simulation. For higher pressures and wider patch widths, hexagonal crystals have the lowest enthalpy, whereas at lower pressures and for narrower patches, lower density crysta ... [J. Chem. Phys. 136, 054904 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664585 Tue, 07 Feb 2012 01:08:27 +0100 5664585 Conformational properties of macromolecular pyramoids and their potential use as nano-containers http://www.medworm.com/index.php?rid=5664584&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054905%2F1%26agg%3Drss M. Kosmas and P. Efthymiopoulos We study the macroscopic behavior of a pyramid-like nano-construct made of linear macromolecular chains. The average mean square end-to-end distances of the six edges of the pyramoid are evaluated by means of the Gaussian chain model and are found smaller than those of free chains because of archite ... [J. Chem. Phys. 136, 054905 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664584 Tue, 07 Feb 2012 01:08:27 +0100 5664584 Cold collisions of complex polyatomic molecules http://www.medworm.com/index.php?rid=5664583&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054306%2F1%26agg%3Drss Zhiying Li and Eric J. Heller We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. We investigate the formation of molecule-helium complexes in buffer-gas cooling experiments at a temperature of 6.5 K for molecules as large as naphthalene. Our ... [J. Chem. Phys. 136, 054306 (2012)] published Mon Feb 6, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5664583 Tue, 07 Feb 2012 01:08:27 +0100 5664583 Mg impurity in helium droplets http://www.medworm.com/index.php?rid=5657133&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054301%2F1%26agg%3Drss J. Navarro, D. Mateo, M. Barranco, and A. Sarsa Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure He clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition fro ... [J. Chem. Phys. 136, 054301 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657133 Sat, 04 Feb 2012 01:22:34 +0100 5657133 Quantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation study http://www.medworm.com/index.php?rid=5657132&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054101%2F1%26agg%3Drss R. Potestio and L. Delle Site Parahydrogen is the spin-zero singlet state of molecular hydrogen, which at low temperature (between 14 and 25 K) is in a fluid state. A classical treatment of the system leads to unphysical freezing, and the inclusion of quantum delocalization of the molecule is then required to obtain a realistic ... [J. Chem. Phys. 136, 054101 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657132 Sat, 04 Feb 2012 01:22:34 +0100 5657132 Free energy landscapes for homogeneous nucleation of ice for a monatomic water model http://www.medworm.com/index.php?rid=5657131&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054501%2F1%26agg%3Drss Aleks Reinhardt and Jonathan P. K. Doye We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs e ... [J. Chem. Phys. 136, 054501 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657131 Sat, 04 Feb 2012 01:22:34 +0100 5657131 Combined depletion and electrostatic forces in polymer-induced membrane adhesion: A theoretical model http://www.medworm.com/index.php?rid=5657130&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F055101%2F1%26agg%3Drss Antonio Raudino, Martina Pannuzzo, and Mikko Karttunen We develop a semi-quantitative analytical theory to describe adhesion between two identical planar charged surfaces embedded in a polymer-containing electrolyte solution. Polymer chains are uncharged and differ from the solvent by their lower dielectric permittivity. The solution mimics physiologica ... [J. Chem. Phys. 136, 055101 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657130 Sat, 04 Feb 2012 01:22:34 +0100 5657130 Non-equilibrium umbrella sampling applied to force spectroscopy of soft matter http://www.medworm.com/index.php?rid=5657129&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054902%2F1%26agg%3Drss Y. X. Gao, G. M. Wang, D. R. M. Williams, Stephen R. Williams, Denis J. Evans et al. Physical systems often respond on a timescale which is longer than that of the measurement. This is particularly true in soft matter where direct experimental measurement, for example in force spectroscopy, drives the soft system out of equilibrium and provides a non-equilibrium measure. Here we dem ... [J. Chem. Phys. 136, 054902 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657129 Sat, 04 Feb 2012 01:22:34 +0100 5657129 Cage occupancies in the high pressure structure H methane hydrate: A neutron diffraction study http://www.medworm.com/index.php?rid=5657128&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054502%2F1%26agg%3Drss C. A. Tulk, D. D. Klug, A. M. dos Santos, G. Karotis, M. Guthrie et al. A neutron diffraction study was performed on the CD : DO structure H clathrate hydrate to refine its CD fractional cage occupancies. Samples of ice VII and hexagonal (sH) methane hydrate were produced in a ParisEdinburgh press and in situ neutron diffraction data collected. The data were analyzed wi ... [J. Chem. Phys. 136, 054502 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657128 Sat, 04 Feb 2012 01:22:34 +0100 5657128 Low energy collisions of CN(XSigma) with He in magnetic fields http://www.medworm.com/index.php?rid=5657127&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054302%2F1%26agg%3Drss Eryin Feng, Xi Shao, Chunhua Yu, Chunyan Sun, and Wuying Huang A theoretical investigation of the HeCN(Sigma) complex is presented. We perform ab initio calculations of the interaction potential energy surface and carry out accurate calculations of bound energy levels of the complex including the molecular fine structure. We find the potential has a shallow min ... [J. Chem. Phys. 136, 054302 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657127 Sat, 04 Feb 2012 01:22:34 +0100 5657127 Effect of the range of repulsions on the existence of a stable liquid phase http://www.medworm.com/index.php?rid=5657126&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054901%2F1%26agg%3Drss Ryan J. Larsen and Charles F. Zukoski Experimental and theoretical results have established that the range of the attraction plays a critical role in determining whether a particle system exhibits a stable liquid phase. Changes to the range of the repulsions can similarly affect the existence of a stable liquid phase; however, these eff ... [J. Chem. Phys. 136, 054901 (2012)] published Wed Feb 1, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657126 Sat, 04 Feb 2012 01:22:34 +0100 5657126 Dynamics of H + CO at E = 30 eV http://www.medworm.com/index.php?rid=5657125&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054304%2F1%26agg%3Drss Christopher Stopera, Buddhadev Maiti, Thomas V. Grimes, Patrick M. McLaurin, and Jorge A. Morales The astrophysically relevant system H + CO (v = 0) --> H + CO (v) at E = 30 eV is studied with the simplest-level electron nuclear dynamics (SLEND) method. This investigation follows previous successful SLEND studies of H + H and H + N at E = 30 eV [J. Morales, A. Diz, E. Deumens, and Y. Ohrn, J. Ch ... [J. Chem. Phys. 136, 054304 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657125 Sat, 04 Feb 2012 01:22:34 +0100 5657125 Investigation of intermolecular interactions in perylene films on Au(111) by infrared spectroscopy http://www.medworm.com/index.php?rid=5657124&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054503%2F1%26agg%3Drss Li Ding, Philip Schulz, Azadeh Farahzadi, Kostiantyn V. Shportko, and Matthias Wuttig Intermolecular interactions in crystalline perylene films on Au(111) have been investigated by Fourier transform infrared spectroscopy. Dimer modes of vibrations are observed in the crystalline film, in contrast to the monomer modes found for isolated perylene molecules. These dimers are formed via ... [J. Chem. Phys. 136, 054503 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657124 Sat, 04 Feb 2012 01:22:34 +0100 5657124 Nuclear signatures on the molecular harmonic emission and the attosecond pulse generation http://www.medworm.com/index.php?rid=5657123&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054102%2F1%26agg%3Drss Liqiang Feng and Tianshu Chu In this paper, we theoretically investigate the nuclear signatures effects, i.e., the initial vibrational state and the isotopic effects on the generations of the molecular high-order harmonics and the attosecond pulses when the model H/D ions are exposed to a 5 fs/800 nm chirp pulse. The numerical ... [J. Chem. Phys. 136, 054102 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657123 Sat, 04 Feb 2012 01:22:34 +0100 5657123 Dressed adiabatic and diabatic potentials to study conical intersections for F + H http://www.medworm.com/index.php?rid=5657122&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054104%2F1%26agg%3Drss Anita Das, Tapas Sahoo, Debasis Mukhopadhyay, Satrajit Adhikari, and Michael Baer We follow a suggestion by Lipoff and Herschbach [Mol. Phys. 108, 1133 (2010)] and compare dressed and bare adiabatic potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case, we are interested to study the effect of ... [J. Chem. Phys. 136, 054104 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657122 Sat, 04 Feb 2012 01:22:34 +0100 5657122 Photoluminescence spectroscopy of pure pentacene, perfluoropentacene, and mixed thin films http://www.medworm.com/index.php?rid=5657121&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054701%2F1%26agg%3Drss We report detailed temperature dependent photoluminescence (PL) spectra of pentacene (PEN), perfluoropentacene (PFP), and PEN:PFP mixed thin films grown on SiO. PEN and PFP are particularly suitable for this study, since they are structurally compatible for good intermixing and form a model donor/ac ... [J. Chem. Phys. 136, 054701 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657121 Sat, 04 Feb 2012 01:22:34 +0100 5657121 Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field http://www.medworm.com/index.php?rid=5657120&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054103%2F1%26agg%3Drss Jonas Sala, Elvira Guardia, Jordi Marti, Daniel Spangberg, and Marco Masia In the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows to improve the matching procedure by first optimizing the weighting exponents pr ... [J. Chem. Phys. 136, 054103 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657120 Sat, 04 Feb 2012 01:22:34 +0100 5657120 Coupled-cluster, Moller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: Water and pentane http://www.medworm.com/index.php?rid=5657119&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054305%2F1%26agg%3Drss Yasaman Ghadar and Aurora E. Clark The interaction potentials between immiscible polar and non-polar solvents are a major driving force behind the formation of liquid:liquid interfaces. In this work, the interaction energy of waterpentane dimer has been determined using coupled-cluster theory with single double (triple) excitations [ ... [J. Chem. Phys. 136, 054305 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657119 Sat, 04 Feb 2012 01:22:34 +0100 5657119 Ultrafast ring opening in 1,3-cyclohexadiene investigated by simplex-based spectral unmixing http://www.medworm.com/index.php?rid=5657118&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054303%2F1%26agg%3Drss J. L. White, J. Kim, V. S. Petrovic, and P. H. Bucksbaum We use spectral unmixing to determine the number of transient photoproducts and to track their evolution following the photo-excitation of 1,3-cyclohexadiene (CHD) to form 1,3,5-hexatriene (HT) in the gas phase. The ring opening is initiated with a 266 nm ultraviolet laser pulse and probed via fragm ... [J. Chem. Phys. 136, 054303 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657118 Sat, 04 Feb 2012 01:22:34 +0100 5657118 Finite-difference time-domain simulation of light induced charge dynamics in silver nanoparticles http://www.medworm.com/index.php?rid=5657117&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054504%2F1%26agg%3Drss Zixuan Hu, Mark A. Ratner, and Tamar Seideman We use a finite-difference time-domain (FDTD) approach to describe and control light-induced charge dynamics via two constructs consisting of nanoscale silver cylinders. The charge dynamics is found to be significantly different from the energy dynamics intensively studied in the past in similar sys ... [J. Chem. Phys. 136, 054504 (2012)] published Thu Feb 2, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657117 Sat, 04 Feb 2012 01:22:34 +0100 5657117 Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde http://www.medworm.com/index.php?rid=5657116&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054105%2F1%26agg%3Drss Thorsten Hammer and Uwe Manthe An iterative block Lanczos-type diagonalization scheme utilizing the state-averaged multi-configurational time-dependent Hartree (MCTDH) approach is introduced. Combining propagation in real and imaginary time and using a set of initial seed wavefunctions corresponding to excitations via the differe ... [J. Chem. Phys. 136, 054105 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657116 Sat, 04 Feb 2012 01:22:34 +0100 5657116 Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101) http://www.medworm.com/index.php?rid=5657115&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054702%2F1%26agg%3Drss Abbin Antony, Can Hakanoglu, Aravind Asthagiri, and Jason F. Weaver We investigated the molecular binding of n-alkanes on Pd(111) and PdO(101) using conventional density functional theory (DFT) and the dispersion-corrected DFT-D3 method. In agreement with experimental findings, DFT-D3 predicts that the n-alkane desorption energies scale linearly with the molecule ch ... [J. Chem. Phys. 136, 054702 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657115 Sat, 04 Feb 2012 01:22:34 +0100 5657115 Angle-resolved metastable fragment yields spectra of N and CO in K-edge excitation energy region http://www.medworm.com/index.php?rid=5657114&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054201%2F1%26agg%3Drss Tatsuo Gejo, Takashi Tamura, Kenji Honma, Eiji Shigemasa, Yasumasa Hikosaka et al. Angle-resolved metastable fragments yields spectra have been measured in the N 1s ionization region of the N and C 1s ionization region of CO. These spectra are compared with zero kinetic energy electron and photoelectron spectra. It has been shown that an isotropic metastable fragments yields spect ... [J. Chem. Phys. 136, 054201 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657114 Sat, 04 Feb 2012 01:22:34 +0100 5657114 Structurally determined directionality identifies the boundary between mobile and immobile domains in a disordered material http://www.medworm.com/index.php?rid=5657113&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054507%2F1%26agg%3Drss Vanessa K. de Souza and Peter Harrowell The structure and available degrees of freedom of an amorphous configuration can determine the location of dynamic heterogeneities. In the same way, these features can also determine the directionality of the particle motion. In this paper we propose that directionality can be attributed to those pa ... [J. Chem. Phys. 136, 054507 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657113 Sat, 04 Feb 2012 01:22:34 +0100 5657113 Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices http://www.medworm.com/index.php?rid=5657112&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054506%2F1%26agg%3Drss Akira Nakayama, Keisuke Niimi, Yuriko Ono, and Tetsuya Taketsugu We investigate the vibrational shift of beryllium oxide (BeO) in Xe matrix as well as in Ar matrix environments by mixed quantum-classical simulation and examine the origin of spectral shift in details. BeO is known to form strong chemical complex with single rare gas atom, and it is predicted from ... [J. Chem. Phys. 136, 054506 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657112 Sat, 04 Feb 2012 01:22:34 +0100 5657112 Effect of dimensionality on the continuum percolation of overlapping hyperspheres and hypercubes http://www.medworm.com/index.php?rid=5657111&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054106%2F1%26agg%3Drss S. Torquato We show analytically that the [0, 1], [1, 1], and [2, 1] Pade approximants of the mean cluster number S for both overlapping hyperspheres and overlapping oriented hypercubes are upper bounds on this quantity in any Euclidean dimension d. These results lead to lower bounds on the percolation threshol ... [J. Chem. Phys. 136, 054106 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657111 Sat, 04 Feb 2012 01:22:34 +0100 5657111 Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol http://www.medworm.com/index.php?rid=5657110&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054505%2F1%26agg%3Drss Jane R. Allison, Sereina Riniker, and Wilfred F. van Gunsteren The time- and length-scale accessible to molecular dynamics simulations of biomolecular systems using atomic-level (AL) models is most limited by the calculation of the solvent-solvent interactions, which comprise the majority of the interactions and yet are seldom of specific interest. Coarse-grain ... [J. Chem. Phys. 136, 054505 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657110 Sat, 04 Feb 2012 01:22:34 +0100 5657110 When does the non-variational nature of second-order Moller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br http://www.medworm.com/index.php?rid=5657109&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054107%2F1%26agg%3Drss Shane P. McCarthy and Ajit J. Thakkar All-electron correlation energies E are not very well known for open-shell atoms with more than 18 electrons. The complete basis-set (CBS) limits of second-order Moller-Plesset (MP2) perturbation theory energies are obtained for open-shell atoms by computations in large basis sets combined with a kn ... [J. Chem. Phys. 136, 054107 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657109 Sat, 04 Feb 2012 01:22:34 +0100 5657109 Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters http://www.medworm.com/index.php?rid=5657108&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F054108%2F1%26agg%3Drss Tammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, Adrian E. Roitberg, and Sergei Tretiak Nonadiabatic molecular dynamics simulations, involving multiple Born-Oppenheimer potential energy surfaces, often require a large number of independent trajectories in order to achieve the desired convergence of the results, and simulation relies on different parameters that should be tested and com ... [J. Chem. Phys. 136, 054108 (2012)] published Fri Feb 3, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5657108 Sat, 04 Feb 2012 01:22:34 +0100 5657108 New view of the ICN A continuum using photoelectron spectroscopy of ICN http://www.medworm.com/index.php?rid=5644199&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044313%2F1%26agg%3Drss Elisa M. Miller, Leonid Sheps, Yu-Ju Lu, Amanda S. Case, Anne B. McCoy et al. Negative-ion photoelectron spectroscopy of ICN (X-tilde Sigma) reveals transitions to the ground electronic state (X-tilde Sigma) of ICN as well as the first five excited states (Pi, Pi, Pi, Pi, and Pi) that make up the ICN A continuum. By starting from the equilibrium geometry of the anion, photo ... [J. Chem. Phys. 136, 044313 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644199 Tue, 31 Jan 2012 19:51:00 +0100 5644199 Tungsten monocarbide, WC: Pure rotational spectrum and C hyperfine interaction http://www.medworm.com/index.php?rid=5644198&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044312%2F1%26agg%3Drss Fang Wang and Timothy C. Steimle The J = 1 --> 2 pure rotational transitions in the XDelta(v = 0) state of WC and WC were recorded using a pump/probe microwave optical double resonance (PPMODR) technique and analyzed to give fine structure parameters. The field-free [17.6]2 (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644198 Tue, 31 Jan 2012 19:51:00 +0100 5644198 Semiclassical glory analyses in the time domain for the H + D(v = 0, j = 0) --> HD(v = 3, j = 0) + D reaction http://www.medworm.com/index.php?rid=5644197&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044315%2F1%26agg%3Drss Xiao Shan and J. N. L. Connor We make the first application of semiclassical (SC) techniques to the plane-wavepacket formulation of time-domain (T-domain) scattering. The angular scattering of the state-to-state reaction, H + D(v = 0, j = 0) --> HD(v = 3, j = 0) + D, is analysed, where v and j are vibrational and rotational quan ... [J. Chem. Phys. 136, 044315 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644197 Tue, 31 Jan 2012 19:51:00 +0100 5644197 The electric double layer structure around charged spherical interfaces http://www.medworm.com/index.php?rid=5644196&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044106%2F1%26agg%3Drss Zhenwei Yao, Mark J. Bowick, and Xu Ma We derive a formally simple approximate analytical solution to the Poisson-Boltzmann equation for the spherical system via a geometric mapping. Its regime of applicability in the parameter space of the spherical radius and the surface potential is determined, and its superiority over the linearized ... [J. Chem. Phys. 136, 044106 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644196 Tue, 31 Jan 2012 19:51:00 +0100 5644196 Coherently controlled molecular junctions http://www.medworm.com/index.php?rid=5644195&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044107%2F1%26agg%3Drss Uri Peskin and Michael Galperin Within a generic model, we discuss the possibility of coherent control of charge fluxes in unbiased molecular junctions. The control is induced by resonances between the Rabi frequency due to a pumping laser field and internal characteristic frequencies of pre-designed molecular donor-bridge-accepto ... [J. Chem. Phys. 136, 044107 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644195 Tue, 31 Jan 2012 19:51:00 +0100 5644195 Product angular distributions in the ultraviolet photodissociation of NO http://www.medworm.com/index.php?rid=5644194&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044314%2F1%26agg%3Drss George C. McBane and Reinhard Schinke The angular distribution of products from the ultraviolet photodissociation of nitrous oxide yielding O(D) and N(X Sigma) was investigated using classical trajectory calculations. The calculations modeled absorption only to the 2 A electronic state but used surface-hopping techniques to model nonad ... [J. Chem. Phys. 136, 044314 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644194 Tue, 31 Jan 2012 19:51:00 +0100 5644194 Growth of a Pt film on non-reduced ceria: A density functional theory study http://www.medworm.com/index.php?rid=5644193&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044705%2F1%26agg%3Drss David Loffreda and Francoise Delbecq The growth of platinum on non-reduced CeO (111) surface is studied by means of calculations based on the density functional theory. Particles of increasing size are formed on the oxide surface by incorporating the platinum atoms one by one until multilayer films are obtained. The main conclusion is ... [J. Chem. Phys. 136, 044705 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644193 Tue, 31 Jan 2012 19:51:00 +0100 5644193 Transport properties of the rough hard sphere fluid http://www.medworm.com/index.php?rid=5644192&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044520%2F1%26agg%3Drss Olga Kravchenko and Mark Thachuk Results are presented of a systematic study of the transport properties of the rough hard sphere fluid. The rough hard sphere fluid is a simple model consisting of spherical particles that exchange linear and angular momenta, and energy upon collision. This allows a study of the sole effect of parti ... [J. Chem. Phys. 136, 044520 (2012)] published Mon Jan 30, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644192 Tue, 31 Jan 2012 19:51:00 +0100 5644192 Robust interpolation between weak- and strong-correlation regimes of quantum systems http://www.medworm.com/index.php?rid=5644191&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044109%2F1%26agg%3Drss Jerzy Cioslowski A robust interpolation between the weak- and strong-correlation regimes of quantum systems is presented. It affords approximants to the function E(omega) describing the dependence of the total energy (or other observable) on the coupling parameter omega that measures the correlation strength. The ap ... [J. Chem. Phys. 136, 044109 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644191 Tue, 31 Jan 2012 19:51:00 +0100 5644191 Interaction-induced dipoles of hydrogen molecules colliding with helium atoms: A new ab initio dipole surface for high-temperature applications http://www.medworm.com/index.php?rid=5644190&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044320%2F1%26agg%3Drss We report new ab initio results for the interaction-induced dipole moments Delta[mu] of hydrogen molecules colliding with helium atoms. These results are needed in order to calculate collision-induced absorption spectra at high temperatures; applications include modeling the radiative profiles of ve ... [J. Chem. Phys. 136, 044320 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644190 Tue, 31 Jan 2012 19:51:00 +0100 5644190 Infrared absorption by collisional HHe complexes at temperatures up to 9000 K and frequencies from 0 to 20 000 cm http://www.medworm.com/index.php?rid=5644189&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044319%2F1%26agg%3Drss Martin Abel, Lothar Frommhold, Xiaoping Li, and Katharine L. C. Hunt Quantum chemical methods have been used elsewhere to obtain the potential energy surface (PES) and the induced dipole surface (IDS) of HHe collisional complexes at eight different HH bond distances, fifteen atom-molecule separations, and 19 angular orientations each [X. Li, A. Mandal, E. Miliordos, ... [J. Chem. Phys. 136, 044319 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644189 Tue, 31 Jan 2012 19:51:00 +0100 5644189 A theoretical study of the CXN radicals (X = F, Cl, Br): The effect of halogen substitution on structure, isomerization, and energetics http://www.medworm.com/index.php?rid=5644188&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044316%2F1%26agg%3Drss Cristina Puzzarini Structural isomers of the CXN radicals, where X = F, Cl, and Br, have been investigated at high level of theory, i.e., using the coupled-cluster method in conjunction with correlation-consistent basis sets ranging in size from triple- to sextuple-zeta. Extrapolation to the complete basis-set limit a ... [J. Chem. Phys. 136, 044316 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644188 Tue, 31 Jan 2012 19:51:00 +0100 5644188 Low-energy rotational inelastic collisions of H + CO system http://www.medworm.com/index.php?rid=5644187&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044317%2F1%26agg%3Drss T. J. Dhilip Kumar and Sanjay Kumar The quantum mechanical state-to-state rotational excitation cross sections have been computed using the ab initio ground electronic state potential energy surface of the system [M. Mladenovic and S. Schmatz, J. Chem. Phys. 109, 4456 (1998)] computed at coupled-cluster single and double and triple pe ... [J. Chem. Phys. 136, 044317 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644187 Tue, 31 Jan 2012 19:51:00 +0100 5644187 High energy transmission of AlO doped with light transition metals http://www.medworm.com/index.php?rid=5644186&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044522%2F1%26agg%3Drss C. Schuster, J. Klimke, and U. Schwingenschlogl The transmission of transparent colored ceramics based on AlO doped with light transition metals is measured in the visible and infrared range. To clarify the role of the dopands we perform ab initiocalculations. We discuss the electronic structure and present optical spectra obtained in the indepen ... [J. Chem. Phys. 136, 044522 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644186 Tue, 31 Jan 2012 19:51:00 +0100 5644186 A laser-induced fluorescence study of the jet-cooled nitrous oxide cation (NO) http://www.medworm.com/index.php?rid=5644185&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044318%2F1%26agg%3Drss Mohammed A. Gharaibeh and Dennis J. Clouthier Laser-induced fluorescence and wavelength resolved emission spectra of the A Sigma X-tilde Pi electronic transition of the jet-cooled nitrous oxide cation have been recorded. The ions were produced in a pulsed electric discharge at the exit of a supersonic expansion using a precursor mixture of NO ... [J. Chem. Phys. 136, 044318 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644185 Tue, 31 Jan 2012 19:51:00 +0100 5644185 Parallel density matrix propagation in spin dynamics simulations http://www.medworm.com/index.php?rid=5644184&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044108%2F1%26agg%3Drss Luke J. Edwards and Ilya Kuprov Several methods for density matrix propagation in parallel computing environments are proposed and evaluated. It is demonstrated that the large communication overhead associated with each propagation step (two-sided multiplication of the density matrix by an exponential propagator and its conjugate) ... [J. Chem. Phys. 136, 044108 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644184 Tue, 31 Jan 2012 19:51:00 +0100 5644184 Melting and superheating of sI methane hydrate: Molecular dynamics study http://www.medworm.com/index.php?rid=5644183&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044523%2F1%26agg%3Drss Grigory S. Smirnov and Vladimir V. Stegailov Melting and decay of the superheated sI methane structure are studied using molecular dynamics simulation. The melting curve is calculated by the direct coexistence simulations in a wide range of pressures up to 5000 bar for the SPC/E, TIP4P/2005 and TIP4P/Ice water models and the united-atom model ... [J. Chem. Phys. 136, 044523 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644183 Tue, 31 Jan 2012 19:51:00 +0100 5644183 Solution-phase photochemistry of a [FeFe]hydrogenase model compound: Evidence of photoinduced isomerisation http://www.medworm.com/index.php?rid=5644182&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044521%2F1%26agg%3Drss Rafal Kania, Pim W. J. M. Frederix, Joseph A. Wright, Rein V. Ulijn, Christopher J. Pickett et al. The solution-phase photochemistry of the [FeFe] hydrogenase subsite model ([mu]-S(CH)S)Fe(CO)(PMe) has been studied using ultrafast time-resolved infrared spectroscopy supported by density functional theory calculations. In three different solvents, n-heptane, methanol, and acetonitrile, relaxation ... [J. Chem. Phys. 136, 044521 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644182 Tue, 31 Jan 2012 19:51:00 +0100 5644182 Dynamics of fibers in a wide microchannel http://www.medworm.com/index.php?rid=5644181&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044904%2F1%26agg%3Drss Agnieszka M. Slowicka, Maria L. Ekiel-Jezewska, Krzysztof Sadlej, and Eligiusz Wajnryb Dynamics of single flexible non-Brownian fibers, tumbling in a Poiseuille flow between two parallel solid plane walls, is studied with the use of the HYDROMULTIPOLE numerical code, based on the multipole expansion of the Stokes equations, corrected for lubrication. Fibers, which are closer to a wall ... [J. Chem. Phys. 136, 044904 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644181 Tue, 31 Jan 2012 19:51:00 +0100 5644181 Consequences of local inter-strand dehybridization for large-amplitude bending fluctuations of double-stranded DNA http://www.medworm.com/index.php?rid=5644180&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F045102%2F1%26agg%3Drss David A. Sivak and Phillip L. Geissler The wormlike chain model of DNA bending accurately reproduces single-molecule force-extension profiles of long (kilobase) chains. These bending statistics over large scales do not, however, establish a unique microscopic model for elasticity at the 110 basepair (bp) scale, which holds particular int ... [J. Chem. Phys. 136, 045102 (2012)] published Tue Jan 31, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5644180 Tue, 31 Jan 2012 19:51:00 +0100 5644180 Monte Carlo predictions of phase equilibria and structure for dimethyl ether + sulfur dioxide and dimethyl ether + carbon dioxide http://www.medworm.com/index.php?rid=5635910&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044514%2F1%26agg%3Drss Ganesh Kamath, MaryBeth Ketko, Gary A. Baker, and Jeffrey J. Potoff A new force field for dimethyl ether (DME) based on the Lennard-Jones (LJ) 12-6 plus point charge functional form is presented in this work. This force field reproduces experimental saturated liquid and vapor densities, vapor pressures, heats of vaporization, and critical properties to within the st ... [J. Chem. Phys. 136, 044514 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635910 Sat, 28 Jan 2012 01:37:37 +0100 5635910 Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model http://www.medworm.com/index.php?rid=5635909&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044513%2F1%26agg%3Drss Damien Laage and Ward H. Thompson The reorientation dynamics of water confined within nanoscale, hydrophilic silica pores are investigated using molecular dynamics simulations. The effect of surface hydrogen-bonding and electrostatic interactions are examined by comparing with both a silica pore with no charges (representing hydroph ... [J. Chem. Phys. 136, 044513 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635909 Sat, 28 Jan 2012 01:37:37 +0100 5635909 On the influence of a patterned substrate on crystallization in suspensions of hard spheres http://www.medworm.com/index.php?rid=5635908&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044702%2F1%26agg%3Drss We present a computer simulation study on crystal nucleation and growth in supersaturated suspensions of mono-disperse hard spheres induced by a triangular lattice substrate. The main result is that compressed substrates are wet by the crystalline phase (the crystalline phase directly appears withou ... [J. Chem. Phys. 136, 044702 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635908 Sat, 28 Jan 2012 01:37:37 +0100 5635908 Modeling simple amphiphilic solutes in a Jagla solvent http://www.medworm.com/index.php?rid=5635907&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044511%2F1%26agg%3Drss Zhiqiang Su, Sergey V. Buldyrev, Pablo G. Debenedetti, Peter J. Rossky, and H. Eugene Stanley Methanol is an amphiphilic solute whose aqueous solutions exhibit distinctive physical properties. The volume change upon mixing, for example, is negative across the entire composition range, indicating strong association. We explore the corresponding behavior of a Jagla solvent, which has been prev ... [J. Chem. Phys. 136, 044511 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635907 Sat, 28 Jan 2012 01:37:37 +0100 5635907 Surface structure and phase transition of K adsorption on Au(111): By ab initio atomistic thermodynamics http://www.medworm.com/index.php?rid=5635906&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044510%2F1%26agg%3Drss Li-Yong Gan, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao We studied the interactions between atomic potassium (K) and Au(111) at a range of coverage (i.e., Theta = 0.110.5 monolayer (ML)) by ab initio atomic thermodynamics. For K on-surface adsorption, we found that K energetically favors the three-fold hollow sites (fcc or hcp), while the most significan ... [J. Chem. Phys. 136, 044510 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635906 Sat, 28 Jan 2012 01:37:37 +0100 5635906 Potential of mean force between hydrophobic solutes in the Jagla model of water and implications for cold denaturation of proteins http://www.medworm.com/index.php?rid=5635905&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044512%2F1%26agg%3Drss Moumita Maiti, Saul Weiner, Sergey V. Buldyrev, H. Eugene Stanley, and Srikanth Sastry Using the Jagla model potential we calculate the potential of mean force (PMF) between hard sphere solutes immersed in a liquid displaying water-like properties. Consistent estimates of the PMF are obtained by (a) umbrella sampling, (b) calculating the work done by the mean force acting on the hard ... [J. Chem. Phys. 136, 044512 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635905 Sat, 28 Jan 2012 01:37:37 +0100 5635905 Note: Percolation in two-dimensional flexible chains systems http://www.medworm.com/index.php?rid=5635904&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F046101%2F1%26agg%3Drss Monika Pawlowska, Szymon Zerko, and Andrzej Sikorski The structure of a two-dimensional film formed by adsorbed polymer chains was studied by means of Monte Carlo simulations. The polymer chains were represented by linear sequences of lattice beads and positions of these beads were restricted to vertices of a two-dimensional square lattice. Two differ ... [J. Chem. Phys. 136, 046101 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635904 Sat, 28 Jan 2012 01:37:37 +0100 5635904 Microwave, infrared and Raman spectra, r structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane http://www.medworm.com/index.php?rid=5635903&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044306%2F1%26agg%3Drss James R. Durig, Savitha S. Panikar, Daniel A. Obenchain, Brandon J. Bills, Patrick M. Lohan et al. The microwave spectrum (650018 500 MHz) of 1-fluoro-1-silacyclopentane, c-CHSiHF has been recorded and 87 transitions for the Si, Si, Si, and C isotopomers have been assigned for a single conformer. Infrared spectra (3050-350 cm) of the gas and solid and Raman spectrum (3100-40 cm) of the liquid hav ... [J. Chem. Phys. 136, 044306 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635903 Sat, 28 Jan 2012 01:37:37 +0100 5635903 Stabilization and growth of non-native nanocrystals at low and atmospheric pressures http://www.medworm.com/index.php?rid=5635902&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044703%2F1%26agg%3Drss Mohnish Pandey and Raj Ganesh S. Pala The stabilization and growth of nanocrystals in non-native structures is explored via density functional calculations. Non-native and native bulk structures differ in their discrete translational symmetry. Computations suggest that the lower surface energy of the non-native structures always facilit ... [J. Chem. Phys. 136, 044703 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635902 Sat, 28 Jan 2012 01:37:37 +0100 5635902 Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(P, P) + CH --> HCl + CH and H + CHCl reactions http://www.medworm.com/index.php?rid=5635901&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044307%2F1%26agg%3Drss We report a high-quality, ab initio, full-dimensional global potential energy surface (PES) for the Cl(P, P) + CH reaction, which describes both the abstraction (HCl + CH) and substitution (H + CHCl) channels. The analytical PES is a least-squares fit, using a basis of permutationally invariant poly ... [J. Chem. Phys. 136, 044307 (2012)] published Wed Jan 25, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635901 Sat, 28 Jan 2012 01:37:37 +0100 5635901 Influence of structure in heterodyne electrophoretic light scattering http://www.medworm.com/index.php?rid=5635900&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044201%2F1%26agg%3Drss Martin Medebach Heterodyne light scattering is employed to probe the electrophoretic flow behavior of a concentrated, deionized model colloidal suspension. Both for the fluid and crystalline regime, the power spectra are well described as velocity distributions, which let assume that the power spectra are dominated ... [J. Chem. Phys. 136, 044201 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635900 Sat, 28 Jan 2012 01:37:37 +0100 5635900 Ultraviolet photodissociation dynamics of the phenyl radical http://www.medworm.com/index.php?rid=5635899&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044308%2F1%26agg%3Drss Yu Song, Michael Lucas, Maria Alcaraz, Jingsong Zhang, and Christopher Brazier Ultraviolet (UV) photodissociation dynamics of jet-cooled phenyl radicals (CH and CD) are studied in the photolysis wavelength region of 215268 nm using high-n Rydberg atom time-of-flight and resonance enhanced multiphoton ionization techniques. The phenyl radicals are produced from 193-nm photolysi ... [J. Chem. Phys. 136, 044308 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635899 Sat, 28 Jan 2012 01:37:37 +0100 5635899 Communication: Correlation of the instantaneous and the intermediate-time elasticity with the structural relaxation in glassforming systems http://www.medworm.com/index.php?rid=5635898&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F041104%2F1%26agg%3Drss F. Puosi and D. Leporini The elastic models of the glass transition relate the increasing solidity of the glassforming systems with the huge slowing down of the structural relaxation and the viscous flow. The solidity is quantified in terms of the instantaneous shear modulus G, i.e., the immediate response to a step change ... [J. Chem. Phys. 136, 041104 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635898 Sat, 28 Jan 2012 01:37:37 +0100 5635898 The ultraviolet photodissociation of CS: The S(D) channel http://www.medworm.com/index.php?rid=5635897&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044310%2F1%26agg%3Drss M. Brouard, E. K. Campbell, R. Cireasa, A. J. Johnsen, and W.-H. Yuen The photodissociation of CS has been investigated using velocity-map ion imaging of the S(D) atomic photofragments following excitation at 193 nm and at longer wavelengths close to the S(D) channel threshold. The experiments probe regions both above and below the energetic barrier to linearity on t ... [J. Chem. Phys. 136, 044310 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635897 Sat, 28 Jan 2012 01:37:37 +0100 5635897 Unimolecular thermal decomposition of phenol and d-phenol: Direct observation of cyclopentadiene formation via cyclohexadienone http://www.medworm.com/index.php?rid=5635896&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044309%2F1%26agg%3Drss Adam M. Scheer, Calvin Mukarakate, David J. Robichaud, Mark R. Nimlos, Hans-Heinrich Carstensen et al. The pyrolyses of phenol and d-phenol (CHOH and CDOH) have been studied using a high temperature, microtubular ([mu]tubular) SiC reactor. Product detection is via both photon ionization (10.487 eV) time-of-flight mass spectrometry and matrix isolation infrared spectroscopy. Gas exiting the heated rea ... [J. Chem. Phys. 136, 044309 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635896 Sat, 28 Jan 2012 01:37:37 +0100 5635896 Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond http://www.medworm.com/index.php?rid=5635895&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044105%2F1%26agg%3Drss Prakash Verma and Rodney J. Bartlett Density functional theory (DFT) results are mistrusted at times due to the presence of an unknown exchange correlation functional, with no practical way to guarantee convergence to the right answer. The use of a known exchange correlation functional based on wave-function theory helps to alleviate s ... [J. Chem. Phys. 136, 044105 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635895 Sat, 28 Jan 2012 01:37:37 +0100 5635895 Polarization dependent resonant x-ray emission spectroscopy of DO and HO water: Assignment of the local molecular orbital symmetry http://www.medworm.com/index.php?rid=5635894&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044517%2F1%26agg%3Drss Takashi Tokushima (德島&#x 9AD8;), Yuka Horikawa (堀川&#x 88D5;加), Hidemi Arai (新井&#x 79C0;実), Yoshihisa Harada (原田&#x 6148;久), Osamu Takahashi (高橋&#x 4FEE;) et al. The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both DO and HO water. In contrast to predictions based on a narrow range of local water structures where the two peaks would be of ... [J. Chem. Phys. 136, 044517 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635894 Sat, 28 Jan 2012 01:37:37 +0100 5635894 Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains http://www.medworm.com/index.php?rid=5635893&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044901%2F1%26agg%3Drss Souvik Pal, Ganesh Balasubramanian, and Ishwar K. Puri If their thermal conductivity can be lowered, polyacetylene (PA) and polyaniline (PANI) offer examples of electrically conducting polymers that can have potential use as thermoelectrics. Thermal transport in such polymers is primarily influenced by bonded interactions and chain orientations relative ... [J. Chem. Phys. 136, 044901 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635893 Sat, 28 Jan 2012 01:37:37 +0100 5635893 Dynamics of solvent-free grafted nanoparticles http://www.medworm.com/index.php?rid=5635892&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044902%2F1%26agg%3Drss Alexandros Chremos, Athanassios Z. Panagiotopoulos, and Donald L. Koch The diffusivity and structural relaxation characteristics of oligomer-grafted nanoparticles have been investigated with simulations of a previously proposed coarse-grained model at atmospheric pressure. Solvent-free, polymer-grafted nanoparticles as well as grafted nanoparticles in a melt were compa ... [J. Chem. Phys. 136, 044902 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635892 Sat, 28 Jan 2012 01:37:37 +0100 5635892 Initial chemical events in shocked octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine: A new initiation decomposition mechanism http://www.medworm.com/index.php?rid=5635891&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044516%2F1%26agg%3Drss Weihua Zhu, Hui Huang, Hengjian Huang, and Heming Xiao We have performed ab initio molecular dynamics simulations in conjunction with the multiscale shock technique to study the initial chemical processes of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under shock wave loading. The results show that the initial decomposition of shocked HMX is ... [J. Chem. Phys. 136, 044516 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635891 Sat, 28 Jan 2012 01:37:37 +0100 5635891 Epitaxial oxide bilayer on Pt (001) nanofacets http://www.medworm.com/index.php?rid=5635890&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044704%2F1%26agg%3Drss Daniel Hennessy, Vladimir Komanicky, Hakim Iddir, Michael S. Pierce, Andreas Menzel et al. We observed an epitaxial, air-stable, partially registered (2 x 1) oxide bilayer on Pt (001) nanofacets [V. Komanicky, A. Menzel, K.-C. Chang, and H. You, J. Phys. Chem. 109, 23543 (2005)]. The bilayer is made of two half Pt layers; the top layer has four oxygen bonds and the second layer two. The ... [J. Chem. Phys. 136, 044704 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635890 Sat, 28 Jan 2012 01:37:37 +0100 5635890 Influence of monovalent ions on density fluctuations in hydrothermal aqueous solutions by small angle X-ray scattering http://www.medworm.com/index.php?rid=5635889&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044515%2F1%26agg%3Drss Cecile Da Silva - Cadoux, Jean-Louis Hazemann, Denis Testemale, Olivier Proux, and Cyrille Rochas Synchrotron small angle X-ray scattering measurements on water and alkaline bromine aqueous solutions (XBr, with X = Li, Rb, or Cs) were carried out from ambient to supercritical conditions. The temperature was increased from 300 to 750 K along several isobars between 24 and 35 MPa. The correlation ... [J. Chem. Phys. 136, 044515 (2012)] published Thu Jan 26, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5635889 Sat, 28 Jan 2012 01:37:37 +0100 5635889 Comment on Structure and thermodynamics of hard-core Yukawa fluids: Thermodynamic perturbation approaches [J. Chem. Phys, 135, 034505 (2011)] http://www.medworm.com/index.php?rid=5625178&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F047101%2F1%26agg%3Drss Mehrdad Khanpour We would like to show that what has been presented in the paper by Kim, Kim, and Seong [J. Chem. Phys, 135, 034505 (2011)] is nothing but an unnecessarily complicated version of (optimized) random phase approximation. ... [J. Chem. Phys. 136, 047101 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625178 Wed, 25 Jan 2012 02:29:07 +0100 5625178 Long-range orientation correlation in liquids http://www.medworm.com/index.php?rid=5625177&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044503%2F1%26agg%3Drss David P. Shelton Strong short-range intermolecular interactions result in position and orientation correlations between nearest neighbour molecules in isotropic liquids, and it is generally assumed that such correlations extend at most a few molecular diameters. This assumption is contradicted by results from second ... [J. Chem. Phys. 136, 044503 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625177 Wed, 25 Jan 2012 02:29:07 +0100 5625177 Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene http://www.medworm.com/index.php?rid=5625176&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044102%2F1%26agg%3Drss Adrian Bailey and Nicholas J. Mosey Mechanochemistry, the use of mechanical stresses to activate chemical reactions, has emerged as a topic of significant interest. The present study examines the use of an approximate model for the prediction of reaction barriers under mechanochemical conditions using the ring opening of 1,3-cyclohexa ... [J. Chem. Phys. 136, 044102 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625176 Wed, 25 Jan 2012 02:29:07 +0100 5625176 Vibrational energy relaxation of benzene dimer and trimer in the CH stretching region studied by picosecond time-resolved IR-UV pump-probe spectroscopy http://www.medworm.com/index.php?rid=5625175&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044304%2F1%26agg%3Drss Ryoji Kusaka, Yoshiya Inokuchi, and Takayuki Ebata Vibrational energy relaxation (VER) of the Fermi polyads in the CH stretching vibration of the benzene dimer (Bz) and trimer (Bz) has been investigated by picosecond (ps) time-resolved IR-UV pump-probe spectroscopy in a supersonic beam. The vibrational bands in the 30003100 cm region were excited by ... [J. Chem. Phys. 136, 044304 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625175 Wed, 25 Jan 2012 02:29:07 +0100 5625175 Phase-only shaped laser pulses in optimal control theory: Application to indirect photofragmentation dynamics in the weak-field limit http://www.medworm.com/index.php?rid=5625174&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044303%2F1%26agg%3Drss Chuan-Cun Shu and Niels E. Henriksen We implement phase-only shaped laser pulses within quantum optimal control theory for laser-molecule interaction. This approach is applied to the indirect photofragmentation dynamics of NaI in the weak-field limit. It is shown that optimized phase-modulated pulses with a fixed frequency distribution ... [J. Chem. Phys. 136, 044303 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625174 Wed, 25 Jan 2012 02:29:07 +0100 5625174 Experimental verification of strong rotational dependence of fluorescence and predissociation yield in the b Pi(v = 1) level of N http://www.medworm.com/index.php?rid=5625173&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044301%2F1%26agg%3Drss C. Y. Robert Wu, D. L. Judge, M.-H. Tsai, Y.-C. Lin, T.-S. Yih et al. New, rotationally resolved fluorescence-excitation spectra confirm coupled-channel Schrodinger-equation predictions of strong rotational dependence of the fluorescence and predissociation yields in the b(v = 1) level of N. ... [J. Chem. Phys. 136, 044301 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625173 Wed, 25 Jan 2012 02:29:07 +0100 5625173 The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals http://www.medworm.com/index.php?rid=5625172&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044101%2F1%26agg%3Drss Jun Shen, Zhuangfei Kou, Enhua Xu, and Shuhua Li We have proposed a simple strategy for splitting the virtual orbitals with a large basis set into two subgroups (active and inactive) by taking a smaller basis set as an auxiliary basis set. With the split virtual orbitals (SVOs), triple or higher excitations can be partitioned into active and inact ... [J. Chem. Phys. 136, 044101 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625172 Wed, 25 Jan 2012 02:29:07 +0100 5625172 Generalized essential energy space random walks to more effectively accelerate solute sampling in aqueous environment http://www.medworm.com/index.php?rid=5625171&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044103%2F1%26agg%3Drss Chao Lv, Lianqing Zheng, and Wei Yang Molecular dynamics sampling can be enhanced via the promoting of potential energy fluctuations, for instance, based on a Hamiltonian modified with the addition of a potential-energy-dependent biasing term. To overcome the diffusion sampling issue, which reveals the fact that enlargement of event-irr ... [J. Chem. Phys. 136, 044103 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625171 Wed, 25 Jan 2012 02:29:07 +0100 5625171 Effects of static and temporally fluctuating tensions on semiflexible polymer looping http://www.medworm.com/index.php?rid=5625170&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F045101%2F1%26agg%3Drss Jaeoh Shin and Wokyung Sung Biopolymer looping is a dynamic process that occurs ubiquitously in cells for gene regulation, protein folding, etc. In cellular environments, biopolymers are often subject to tensions which are either static or temporally fluctuating far away from equilibrium. We study the dynamics of semiflexible ... [J. Chem. Phys. 136, 045101 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625170 Wed, 25 Jan 2012 02:29:07 +0100 5625170 Model-free nuclear magnetic resonance study of intermolecular free energy landscapes in liquids with paramagnetic Ln spotlights: Theory and application to Arg-Gly-Asp http://www.medworm.com/index.php?rid=5625169&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044504%2F1%26agg%3Drss Pascal H. Fries We propose an easily applicable method for investigating the pair distribution function of a lanthanide Ln complex LnL (L = ligand) with respect to any solvent or solute molecule A carrying observable nuclear spins. Let r be the distance of Ln to the observed nuclear spin I. We derive a simple expre ... [J. Chem. Phys. 136, 044504 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625169 Wed, 25 Jan 2012 02:29:07 +0100 5625169 Fragility of supercooled liquids from differential scanning calorimetry traces: Theory and experiment http://www.medworm.com/index.php?rid=5625168&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044502%2F1%26agg%3Drss J. Fivez, S. Longuemart, and C. Glorieux Starting from the Debye model for frequency-dependent specific heat and the Vogel-Fulcher-Tammann (VFT) model for its relaxation time, an analytic expression is presented for the heat capacity versus temperature trace for differential scanning calorimetry (DSC) of glass transitions, suggesting a nov ... [J. Chem. Phys. 136, 044502 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625168 Wed, 25 Jan 2012 02:29:07 +0100 5625168 Gas-phase photodissociation of CHCOCN at 308 nm by time-resolved Fourier-transform infrared emission spectroscopy http://www.medworm.com/index.php?rid=5625167&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044302%2F1%26agg%3Drss Yu-Ying Yeh, Meng-Hsuan Chao, Po-Yu Tsai, Yuan-Bin Chang, Ming-Tsang Tsai et al. By using time-resolved Fourier-transform infrared emission spectroscopy, the fragments of HCN(v = 1, 2) and CO(v = 13) are detected in one-photon dissociation of acetyl cyanide (CHCOCN) at 308 nm. The S(A), (n, pi) state at 308 nm has a radiative lifetime of 0.46 0.01 [mu]s, long enough to allow fo ... [J. Chem. Phys. 136, 044302 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625167 Wed, 25 Jan 2012 02:29:07 +0100 5625167 Communication: Improving the density functional theory+U description of CeO by including the contribution of the O 2p electrons http://www.medworm.com/index.php?rid=5625166&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F041101%2F1%26agg%3Drss Jose J. Plata, Antonio M. Marquez, and Javier Fdez. Sanz Density functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation frameworks fail to predict the correct electron localization in strongly correlated systems due to the lack of cancellation of the Coulomb self-interaction. This problem migh ... [J. Chem. Phys. 136, 041101 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625166 Wed, 25 Jan 2012 02:29:07 +0100 5625166 Mechanisms for thermal conduction in hydrogen hydrate http://www.medworm.com/index.php?rid=5625165&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044501%2F1%26agg%3Drss Niall J. English, Paul D. Gorman, and J. M. D. MacElroy Extensive equilibrium molecular dynamics simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, for both lightly filled H hydrates (1s4l) and for more densely filled H systems (2s ... [J. Chem. Phys. 136, 044501 (2012)] published Mon Jan 23, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625165 Wed, 25 Jan 2012 02:29:07 +0100 5625165 Molecular vibrations of methane molecules in the structure I clathrate hydrate from ab initio molecular dynamics simulation http://www.medworm.com/index.php?rid=5625164&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044508%2F1%26agg%3Drss Masaki Hiratsuka, Ryo Ohmura, Amadeu K. Sum, and Kenji Yasuoka Vibrational frequencies of guest molecules in clathrate hydrates reflect the molecular environment and dynamical behavior of molecules. A detailed understanding of the mechanism for the vibrational frequency changes of the guest molecules in the clathrate hydrate cages is still incomplete. In this s ... [J. Chem. Phys. 136, 044508 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625164 Wed, 25 Jan 2012 02:29:07 +0100 5625164 Communication: Crystallite nucleation in supercooled glycerol near the glass transition http://www.medworm.com/index.php?rid=5625163&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F041102%2F1%26agg%3Drss Hai-Feng Yuan, Ted Xia, Marie Plazanet, Bruno Deme, and Michel Orrit Heterogeneity and solid-like structures found near the glass transition provide a key to a better understanding of supercooled liquids and of the glass transition. However, the formation of solid-like structures and its effect on spatial heterogeneity in supercooled liquids is neither well documente ... [J. Chem. Phys. 136, 041102 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625163 Wed, 25 Jan 2012 02:29:07 +0100 5625163 Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F, Cl, and Br http://www.medworm.com/index.php?rid=5625162&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044509%2F1%26agg%3Drss Michael Trumm, Yansel Omar Guerrero Martinez, Florent Real, Michel Masella, Valerie Vallet et al. In this work, we investigate the hydration of the halide ions fluoride, chloride, and bromide using classical molecular dynamics simulations at the 10 ns scale and based on a polarizable force-field approach, which treats explicitly the cooperative bond character of strong hydrogen bond networks. We ... [J. Chem. Phys. 136, 044509 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625162 Wed, 25 Jan 2012 02:29:07 +0100 5625162 A note on the nucleation with multiple steps: Parallel and series nucleation http://www.medworm.com/index.php?rid=5625161&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044701%2F1%26agg%3Drss Masao Iwamatsu Parallel and series nucleation are the basic elements of the complex nucleation process when two saddle points exist on the free-energy landscape. It is pointed out that the nucleation rates follow formulas similar to those of parallel and series connection of resistors or conductors in an electric ... [J. Chem. Phys. 136, 044701 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625161 Wed, 25 Jan 2012 02:29:07 +0100 5625161 Communication: A chemically accurate global potential energy surface for the HO + CO --> H + CO reaction http://www.medworm.com/index.php?rid=5625160&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F041103%2F1%26agg%3Drss We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at ~35 000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated ... [J. Chem. Phys. 136, 041103 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625160 Wed, 25 Jan 2012 02:29:07 +0100 5625160 Transport coefficients of the TIP4P-2005 water model http://www.medworm.com/index.php?rid=5625159&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044507%2F1%26agg%3Drss Dmitri Rozmanov and Peter G. Kusalik A detailed understanding of the dynamics of liquid water at molecular level is of fundamental importance as well as have applications in many branches of science and technology. In this work, the diffusion of the TIP4P-2005 model of water is systematically investigated in liquid phase in the tempera ... [J. Chem. Phys. 136, 044507 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625159 Wed, 25 Jan 2012 02:29:07 +0100 5625159 Mid-infrared spectroscopy of molecular ions in helium nanodroplets http://www.medworm.com/index.php?rid=5625158&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044305%2F1%26agg%3Drss Xiaohang Zhang, Nils B. Brauer, Giel Berden, Anouk M. Rijs, and Marcel Drabbels High resolution IR spectra of aniline, styrene, and 1,1-diphenylethylene cations embedded in superfluid helium nanodroplets have been recorded in the 3001700 cm range using a free-electron laser as radiation source. Comparison of the spectra with available gas phase data reveals that the helium envi ... [J. Chem. Phys. 136, 044305 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625158 Wed, 25 Jan 2012 02:29:07 +0100 5625158 Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates http://www.medworm.com/index.php?rid=5625157&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044506%2F1%26agg%3Drss Paul D. Gorman, Niall J. English, and J. M. D. MacElroy Classical equilibrium molecular dynamics simulations have been performed to investigate dynamical properties of cage radial breathing modes and intra- and inter-cage hydrogen migration in both pure hydrogen and mixed hydrogentetrahydrofuran sII hydrates at 0.05 kbar and up to 250 K. For the mixed HT ... [J. Chem. Phys. 136, 044506 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625157 Wed, 25 Jan 2012 02:29:07 +0100 5625157 Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation http://www.medworm.com/index.php?rid=5625156&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044505%2F1%26agg%3Drss Nobuyuki Matubayasi and Hideaki Takahashi The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its averag ... [J. Chem. Phys. 136, 044505 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625156 Wed, 25 Jan 2012 02:29:07 +0100 5625156 Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding http://www.medworm.com/index.php?rid=5625155&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F044104%2F1%26agg%3Drss Sebastian Hofener, Andre Severo Pereira Gomes, and Lucas Visscher In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 ... [J. Chem. Phys. 136, 044104 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625155 Wed, 25 Jan 2012 02:29:07 +0100 5625155 Erratum: Transition from dynamic to static disorder in one-dimensional organic semiconductors [J. Chem. Phys. 131, 014703 (2009)] http://www.medworm.com/index.php?rid=5625154&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F049901%2F1%26agg%3Drss Alessandro Troisi and David L. Cheung Abstract not available. [J. Chem. Phys. 136, 049901 (2012)] published Tue Jan 24, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5625154 Wed, 25 Jan 2012 02:29:07 +0100 5625154 Communication: Quantum mechanics without wavefunctions http://www.medworm.com/index.php?rid=5617437&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F031102%2F1%26agg%3Drss We present a self-contained formulation of spin-free non-relativistic quantum mechanics that makes no use of wavefunctions or complex amplitudes of any kind. Quantum states are represented as ensembles of real-valued quantum trajectories, obtained by extremizing an action and satisfying energy conse ... [J. Chem. Phys. 136, 031102 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617437 Sun, 22 Jan 2012 01:22:14 +0100 5617437 Intermolecular relaxation in glycerol as revealed by field cyclingH NMR relaxometry dilution experiments http://www.medworm.com/index.php?rid=5617436&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034508%2F1%26agg%3Drss R. Meier, D. Kruk, J. Gmeiner, and E. A. Rossler H spin-lattice relaxation rates R = 1/T have been measured for partly deuterated glycerol-h diluted in fully deuterated glycerol-h for progressively lower concentrations of glycerol-h. By means of the field cycling (FC) technique relaxation dispersion data, R(omega), have been collected for several ... [J. Chem. Phys. 136, 034508 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617436 Sun, 22 Jan 2012 01:22:14 +0100 5617436 Reduced density matrix hybrid approach: An efficient and accurate method for adiabatic and non-adiabatic quantum dynamics http://www.medworm.com/index.php?rid=5617435&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034113%2F1%26agg%3Drss We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into core and reservoir modes with the former to be treated quantum mechanically and the latter classically. The presented method only requires t ... [J. Chem. Phys. 136, 034113 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617435 Sun, 22 Jan 2012 01:22:14 +0100 5617435 Understanding hydrogen sorption in a polar metal-organic framework with constricted channels http://www.medworm.com/index.php?rid=5617434&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034705%2F1%26agg%3Drss Abraham C. Stern, Jonathan L. Belof, Mohamed Eddaoudi, and Brian Space A high fidelity molecular model is developed for a metal-organic framework (MOF) with narrow (approximately 7.3 A) nearly square channels. MOF potential models, both with and neglecting explicit polarization, are constructed. Atomic partial point charges for simulation are derived from both fragment ... [J. Chem. Phys. 136, 034705 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617434 Sun, 22 Jan 2012 01:22:14 +0100 5617434 Theoretical predictions of properties and gas-phase chromatography behaviour of bromides of group-5 elements Nb, Ta, and element 105, Db http://www.medworm.com/index.php?rid=5617433&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034308%2F1%26agg%3Drss V. Pershina and J. Anton Fully relativistic, four-component density functional theory electronic structure calculations were performed for MBr, MOBr, MBr, KMBr, and MBrCl of group-5 elements Nb, Ta, and element 105, Db, with the aim to predict adsorption behaviour of the bromides in gas-phase chromatography experiments. It ... [J. Chem. Phys. 136, 034308 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617433 Sun, 22 Jan 2012 01:22:14 +0100 5617433 Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene http://www.medworm.com/index.php?rid=5617432&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034112%2F1%26agg%3Drss Andrew M. Sand, Christine A. Schwerdtfeger, and David A. Mazziotti Recently, parameterization of the two-electron reduced density matrix (2-RDM) has made possible the determination of electronic energies with greater accuracy and lower cost than traditional electron-pair theories including coupled cluster with single and double excitations [D. A. Mazziotti, Phys. R ... [J. Chem. Phys. 136, 034112 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617432 Sun, 22 Jan 2012 01:22:14 +0100 5617432 Variation of radiative lifetimes of NH(AA) with rotational levels in the (0, 8, 0) and (0, 9, 0) vibration bands http://www.medworm.com/index.php?rid=5617431&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034307%2F1%26agg%3Drss Marc N'Doumi and Joshua B. Halpern Radiative lifetimes from the first electronically excited state of the amidogen free radical, NH(AA), are reported for rotational states in selected vibrational levels nu[prime] using laser-induced fluorescence. Thermal collision of argon, Ar(P, P) metastable atoms in a microwave discharge-flow syst ... [J. Chem. Phys. 136, 034307 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617431 Sun, 22 Jan 2012 01:22:14 +0100 5617431 A dynamical theory of nucleation for colloids and macromolecules http://www.medworm.com/index.php?rid=5617430&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034509%2F1%26agg%3Drss James F. Lutsko A general theory of nucleation for colloids and macromolecules in solution is formulated within the context of fluctuating hydrodynamics. A formalism for the determination of nucleation pathways is developed and stochastic differential equations for the evolution of order parameters are given. The c ... [J. Chem. Phys. 136, 034509 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617430 Sun, 22 Jan 2012 01:22:14 +0100 5617430 Dimensional scaling treatment with relativistic corrections for stable multiply charged atomic ions in high-frequency super-intense laser fields http://www.medworm.com/index.php?rid=5617429&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034114%2F1%26agg%3Drss We present a theoretical framework which describes multiply charged atomic ions, their stability within super-intense laser fields, and also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H, H, He, He, He, He ... [J. Chem. Phys. 136, 034114 (2012)] published Thu Jan 19, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617429 Sun, 22 Jan 2012 01:22:14 +0100 5617429 A pathwise derivative approach to the computation of parameter sensitivities in discrete stochastic chemical systems http://www.medworm.com/index.php?rid=5617428&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034115%2F1%26agg%3Drss Patrick W. Sheppard, Muruhan Rathinam, and Mustafa Khammash Characterizing the sensitivity to infinitesimally small perturbations in parameters is a powerful tool for the analysis, modeling, and design of chemical reaction networks. Sensitivity analysis of networks modeled using stochastic chemical kinetics, in which a probabilistic description is used to ch ... [J. Chem. Phys. 136, 034115 (2012)] published Fri Jan 20, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617428 Sun, 22 Jan 2012 01:22:14 +0100 5617428 Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(000[overline 1]) by ab initio calculations http://www.medworm.com/index.php?rid=5617427&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034706%2F1%26agg%3Drss Jorg Kossmann, Guido Rossmuller, and Christof Hattig We used ab initio density functional theory in combination with an embedded cluster approach to calculate vibrational spectra and formation enthalpies of possible intermediates and side products (spectator species) in the synthesis of methanol out of syngas on the ZnO(000[overline 1]) surface. Our i ... [J. Chem. Phys. 136, 034706 (2012)] published Fri Jan 20, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617427 Sun, 22 Jan 2012 01:22:14 +0100 5617427 Exploring quantum non-locality with de Broglie-Bohm trajectories http://www.medworm.com/index.php?rid=5617426&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034116%2F1%26agg%3Drss Ivan P. Christov Here in this paper, it is shown how the quantum nonlocality reshapes probability distributions of quantum trajectories in configuration space. By variationally minimizing the ground state energy of helium atom, we show that there exists an optimal nonlocal quantum correlation length which also minim ... [J. Chem. Phys. 136, 034116 (2012)] published Fri Jan 20, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617426 Sun, 22 Jan 2012 01:22:14 +0100 5617426 Effective interactions in lysozyme aqueous solutions: A small-angle neutron scattering and computer simulation study http://www.medworm.com/index.php?rid=5617425&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F035103%2F1%26agg%3Drss We report protein-protein structure factors of aqueous lysozyme solutions at different pH and ionic strengths, as determined by small-angle neutron scattering experiments. The observed upturn of the structure factor at small wavevectors, as the pH increases, marks a crossover between two different r ... [J. Chem. Phys. 136, 035103 (2012)] published Fri Jan 20, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617425 Sun, 22 Jan 2012 01:22:14 +0100 5617425 Estimating the conditions for polariton condensation in organic thin-film microcavities http://www.medworm.com/index.php?rid=5617424&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034510%2F1%26agg%3Drss Eric R. Bittner and Carlos Silva We examine the possibility of observing Bose condensation of a confined two-dimensional polariton gas in an organic quantum well. We deduce a suitable parameterization of a model polynomial Hamiltonian based upon the cavity geometry, the biexciton binding energy, and similar spectroscopic and struct ... [J. Chem. Phys. 136, 034510 (2012)] published Fri Jan 20, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5617424 Sun, 22 Jan 2012 01:22:14 +0100 5617424 A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments http://www.medworm.com/index.php?rid=5604464&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F024105%2F1%26agg%3Drss We present in this paper a comprehensive formulation of a spin-adapted size-extensive state-specific multi-reference second-order perturbation theory (SA-SSMRPT2) as a tool for applications to molecular states of arbitrary complexity and generality. The perturbative theory emerges in the development ... [J. Chem. Phys. 136, 024105 (2012)] published Wed Jan 11, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5604464 Thu, 19 Jan 2012 02:04:39 +0100 5604464 Reaction dynamics of Mo + O --> MoO + O studied by a crossed-beam velocity map imaging technique http://www.medworm.com/index.php?rid=5604463&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034301%2F1%26agg%3Drss Kenji Honma and Yoshiteru Matsumoto The oxidation reaction dynamics of gas-phase molybdenum atoms by oxygen molecules was studied under a crossed-beam condition. The product MoO was detected by a time-of-flight mass spectrometer combined with laser multi-photon ionization. An acceleration lens system designed for the ion-velocity mapp ... [J. Chem. Phys. 136, 034301 (2012)] published Tue Jan 17, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5604463 Thu, 19 Jan 2012 02:04:39 +0100 5604463 Hybrid modeling and simulation of stochastic effects on progression through the eukaryotic cell cycle http://www.medworm.com/index.php?rid=5604462&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034105%2F1%26agg%3Drss Zhen Liu, Yang Pu, Fei Li, Clifford A. Shaffer, Stefan Hoops et al. The eukaryotic cell cycle is regulated by a complicated chemical reaction network. Although many deterministic models have been proposed, stochastic models are desired to capture noise in the cell resulting from low numbers of critical species. However, converting a deterministic model into one that ... [J. Chem. Phys. 136, 034105 (2012)] published Tue Jan 17, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5604462 Thu, 19 Jan 2012 02:04:39 +0100 5604462 Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation http://www.medworm.com/index.php?rid=5604461&cid=s_37774_75_f&fid=37774&url=http%3A%2F%2Flink.aip.org%2Flink%2F%3FJCP%2F136%2F034102%2F1%26agg%3Drss Emil Proynov, Fenglai Liu, Yihan Shao, and Jing Kong In a recent letter [E. Proynov, Y. Shao, and J. Kong, Chem. Phys. Lett. 493, 381 (2010)], Becke's B05 model of nondynamic electron correlation in density functional theory was implemented self-consistently with computational efficiency (the SCF-RI-B05 scheme). Important modifications of the algorith ... [J. Chem. Phys. 136, 034102 (2012)] published Tue Jan 17, 2012. (Source: Journal of Chemical Physics) Journal of Chemical Physics journals http://www.medworm.com/rss/comments.php?id=5604461 Thu, 19 Jan 2012 02:04:39 +0100 5604461