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Excited and ionized states of the ozone molecule with full triples coupled cluster methodsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Monika Musial, Stanislaw A. Kucharski, Piotr Zerzucha, Tomasz Kuś, and Rodney J. Bartlett The role of connected triple excitations in coupled cluster (CC) calculations of vertical excitation energies, ionization potentials, and the electron affinity of the ozone molecule is evaluated. The equation of motion (EOM) and Fock space (FS) multireference CC approaches with full triples have bee ... [J. Chem. Phys. 131, 194104 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Molecular cooperativity in the dynamics of glass-forming systems: A new insightEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
L. Hong, P. D. Gujrati, V. N. Novikov, and A. P. Sokolov The mechanism behind the steep slowing down of molecular motions upon approaching the glass transition remains a great puzzle. Most of the theories relate this mechanism to the cooperativity in molecular motion. In this work, we estimate the length scale of molecular cooperativity xi for many glass- ... [J. Chem. Phys. 131, 194511 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

On nonadiabatic coupling vectors in time-dependent density functional theoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Ivano Tavernelli, Basile F. E. Curchod, and Ursula Rothlisberger In this note, we show that the development for the calculation of nonadiabatic coupling vectors in the framework of TDDFT introduced by the authors in the series of recent publications [E. Tapavicza et al., Phys. Rev. Lett.98, 023001 (2007); I. Tavernelli et al., J. Chem. Phys.130, 124107 (2009)] is ... [J. Chem. Phys. 131, 196101 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Oscillator strengths and line widths of dipole-allowed transitions in N between 86.0 and 89.7 nmEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A. N. Heays, B. R. Lewis, G. Stark, K. Yoshino, Peter L. Smith et al. Oscillator strengths of 23 electric-dipole-allowed bands of N in the 86.089.7 nm (111 480116 280 cm) region are reported from synchrotron-based photoabsorption measurements at an instrumental resolution of 6.5 x 10 nm (0.7 cm) full width at half maximum. The absorption spectrum comprises transit ... [J. Chem. Phys. 131, 194308 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis setsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
J. Grant Hill, Kirk A. Peterson, Gerald Knizia, and Hans-Joachim Werner Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficie ... [J. Chem. Phys. 131, 194105 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Manipulating stimulated coherent anti-Stokes Raman spectroscopy signals by broad-band and narrow-band pulsesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Saar Rahav, Oleksiy Roslyak, and Shaul Mukamel A transition-amplitude based representation of heterodyne detected coherent anti-Stokes Raman signals is used to separate them into a parametric component that involves no change in the material and dissipative processes associated with various transitions between states. Qualitatively different con ... [J. Chem. Phys. 131, 194510 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Electronic photodissociation spectra and decay pathways of gas-phase IrBrEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We report photodissociation action spectra for the dianion IrBr in the range of 1.085.6 eV. The photoproducts observed are IrBr, IrBr, IrBr and Br. Comparison of the action spectra to the aqueous absorption spectrum of KIrBr leads to the determination of solvatochromic shifts of between 0.02 and 0.1 ... [J. Chem. Phys. 131, 194309 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Photochemistry of 3-hydroxyflavone inside superfluid helium nanodropletsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
R. Lehnig, D. Pentlehner, A. Vdovin, B. Dick, and A. Slenczka 3-hydroxyflavone is a prototype system for excited state intramolecular proton transfer which is one step of a closed loop photocycle. It was intensively studied for the bare molecule and for the influence of solvents. In the present paper this photocycle is investigated for 3-hydroxyflavone and som ... [J. Chem. Phys. 131, 194307 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Deliquescence and efflorescence of small particlesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Robert McGraw and Ernie R. Lewis We examine size-dependent deliquescence/efflorescence phase transformation for particles down to several nanometers in size. Thermodynamic properties of inorganic salt particles, coated with aqueous solution layers of varying thickness and surrounded by vapor, are analyzed. A thin layer criterion (T ... [J. Chem. Phys. 131, 194705 (2009)] published Fri Nov 20, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 21, 2009 Category: Physics Source Type: journals

Reactions of simple aromatic heterocycles with niobium cluster ions (nEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Britta Pfeffer, Stephanie Jaberg, and Gereon Niedner-Schatteburg Prior work on benzene activation by size selected niobium cluster cations and anions of up to 30 atoms is extended systematically through studying aromatic poly- and heterocyclic molecules such as naphthalene, pyridine, thiophene, pyrrole, furan, and benzofuran. Naphthalene is found to act much like ... [J. Chem. Phys. 131, 194305 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Kinetics and morphology of cluster growth in a model of short-range attractive colloidsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We present results from detailed three-dimensional Brownian dynamics simulations of the self-assembly process in quenched short-range attractive colloids. Clusters obtained in the simulations range from dense faceted crystals to fractal aggregates which show ramified morphology on large length scale ... [J. Chem. Phys. 131, 194908 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Stochastic bimodalities in deterministically monostable reversible chemical networks due to network topology reductionEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Maxim N. Artyomov, Manikandan Mathur, Michael S. Samoilov, and Arup K. Chakraborty Recently, stochastic simulations of networks of chemical reactions have shown distributions of steady states that are inconsistent with the steady state solutions of the corresponding deterministic ordinary differential equations. One such class of systems is comprised of networks that have irrevers ... [J. Chem. Phys. 131, 195103 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Publisher's Note: Transition state analysis of solid-solid transformations in nanocrystals [J. Chem. Phys. 131, 164116 (2009)]Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Michael Grunwald and Christoph Dellago Abstract not available. [J. Chem. Phys. 131, 199901 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Localized soft modes and the supercooled liquid's irreversible passage through its configuration spaceEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Asaph Widmer-Cooper, Heidi Perry, Peter Harrowell, and David R. Reichman Using computer simulations, we show that the localized low frequency normal modes of a configuration in a supercooled liquid are strongly correlated with the irreversible structural reorganization of the particles within that configuration. Establishing this correlation constitutes the identificatio ... [J. Chem. Phys. 131, 194508 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the npi stateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Yusuke Ootani, Kiminori Satoh, Akira Nakayama, Takeshi Noro, and Tetsuya Taketsugu Photoisomerization mechanism of azobenzene in the lowest excited state S(npi) is investigated by ab initio molecular dynamics (AIMD) simulation with the RATTLE algorithm, based on the state-averaged complete active space self-consistent field method. AIMD simulations show that cis to trans isomeriza ... [J. Chem. Phys. 131, 194306 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Swelling and collapse of polyelectrolyte gels in equilibrium with monovalent and divalent electrolyte solutionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
De-Wei Yin, Monica Olvera de la Cruz, and Juan J. de Pablo The swelling of polyelectrolyte (PE) gels by 1:1 and 2:1 salts is studied via osmotic ensemble Monte Carlo simulations at constant osmotic pressure and electrolyte chemical potential of a reservoir phase in equilibrium with a model PE network. Large molecular weight gels exhibit a remarkable swellin ... [J. Chem. Phys. 131, 194907 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Publisher's Note: On the kinetics of the Al+Cl reaction: Cluster degradation in consecutive steps [J. Chem. Phys. 131, 174304 (2009)]Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Matthias Olzmann, Ralf Burgert, and Hansgeorg Schnockel Abstract not available. [J. Chem. Phys. 131, 199902 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Spin-locking of half-integer quadrupolar nuclei in nuclear magnetic resonance of solids: Second-order quadrupolar and resonance offset effectsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Sharon E. Ashbrook and Stephen Wimperis Spin-locking of spin I=3/2 and I=5/2 nuclei in the presence of small resonance offset and second-order quadrupolar interactions has been investigated using both exact and approximate theoretical and experimental nuclear magnetic resonance (NMR) approaches. In the presence of second-order quadrupolar ... [J. Chem. Phys. 131, 194509 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

A molecular dynamics study of the influence of ionic charge distribution on the dynamics of a molten saltEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We present the results of molecular dynamics simulations on a model molten salt system and show that changes in the dis ... [J. Chem. Phys. 131, 194507 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

All-atom ab initio native structure prediction of a mixed fold (1FME): A comparison of structural and folding characteristics of various betabetaalpha miniproteinsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Eunae Kim, Soonmin Jang, and Youngshang Pak We performed an all-atom ab initio native structure prediction of 1FME, which is one of the computationally challenging mixed fold betabetaalpha miniproteins, by combining a novel conformational search algorithm (multiplexed Q-replica exchange molecular dynamics scheme) with a well-balanced all-atom ... [J. Chem. Phys. 131, 195102 (2009)] published Thu Nov 19, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 20, 2009 Category: Physics Source Type: journals

Efficient calculation of the polarization induced by N coherent laser pulsesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Maxim F. Gelin, Dassia Egorova, and Wolfgang Domcke We have developed a novel method, the equation-of-motion phase-matching approach (EOM-PMA), for the calculation of the response of a quantum system to N coherent laser fields. The N-pulse EOM-PMA is limited to weak fields (its domain of validity is equivalent to the traditional nonlinear response fu ... [J. Chem. Phys. 131, 194103 (2009)] published Wed Nov 18, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 19, 2009 Category: Physics Source Type: journals

Effects of methanol on nanoparticle self-assembly at liquid-liquid interfaces: A molecular dynamics approachEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Mingxiang Luo, Yanmei Song, and Lenore L. Dai Molecular dynamics simulations have been performed to study the influence of methanol on the self-assembly of nanoparticles at liquid-liquid interfaces. The simulation shows that the methanol molecules, at low volume fraction, stay in the aqueous phase but with a preference of the water-trichloroeth ... [J. Chem. Phys. 131, 194703 (2009)] published Wed Nov 18, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 19, 2009 Category: Physics Source Type: journals

Unimolecular decomposition of tetrazine-N-oxide based high nitrogen content energetic materials from excited electronic statesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A. Bhattacharya, Y. Q. Guo, and E. R. Bernstein Unimolecular excited electronic state decomposition of novel high nitrogen content energetic molecules, such as 3,3-azobis(6-amino-1,2,4,5-tetrazine)-mixed N-oxides (DAATO), 3-amino-6-chloro-1,2,4,5-tetrazine-2,4-dioxide (ACTO), and 3,6-diamino-1,2,4,5-tetrazine-1,4-dioxde (DATO), is investigated. A ... [J. Chem. Phys. 131, 194304 (2009)] published Wed Nov 18, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 19, 2009 Category: Physics Source Type: journals

Emergence of complex behavior in gelling systems starting from simple behavior of single clustersEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A. Fierro, T. Abete, and A. Coniglio A theoretical and numerically study of dynamical properties in the sol-gel transition is presented. In particular, the complex phenomenology observed experimentally and numerically in gelling systems is reproduced in the framework of percolation theory, under simple assumptions on the relaxation of ... [J. Chem. Phys. 131, 194906 (2009)] published Wed Nov 18, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 19, 2009 Category: Physics Source Type: journals

Interfering pathways in benzene: An analytical treatmentEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Thorsten Hansen, Gemma C. Solomon, David Q. Andrews, and Mark A. Ratner The mechanism for off-resonant electron transport through small organic molecules in metallic junctions is predominantly coherent tunneling. Thus, new device functionalities based on quantum interference could be developed in the field of molecular electronics. We invoke a partitioning technique to ... [J. Chem. Phys. 131, 194704 (2009)] published Wed Nov 18, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 19, 2009 Category: Physics Source Type: journals

A new generic model potential for mesogenic systems: Square well line potential of variable rangeEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Szabolcs Varga and Franz J. Vesely A single-site pair potential is derived to approximate the linear n-site square well interaction. The resulting square well line (SWL) potential is analytical, fairly smooth, and reproduces the distance and orientation dependence of the multisite pair energy. It contains only three control parameter ... [J. Chem. Phys. 131, 194506 (2009)] published Wed Nov 18, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 19, 2009 Category: Physics Source Type: journals

An optimized full-configuration-interaction nuclear orbital approach to a hard-core interaction problem: Application to (He)Cl(B) clusters (NEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
M. P. de Lara-Castells, P. Villarreal, G. Delgado-Barrio, and A. O. Mitrushchenkov An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited solvent energies and wave functions in small doped DeltaE clusters (N (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Theory for the three-dimensional Mercedes-Benz model of waterEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Alan Bizjak, Tomaz Urbic, Vojko Vlachy, and Ken A. Dill The two-dimensional Mercedes-Benz (MB) model of water has been widely studied, both by Monte Carlo simulations and by integral equation methods. Here, we study the three-dimensional (3D) MB model. We treat water as spheres that interact through Lennard-Jones potentials and through a tetrahedral Gaus ... [J. Chem. Phys. 131, 194504 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

X-ray absorption spectroscopy of biomimetic dye molecules for solar cellsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Peter L. Cook, Xiaosong Liu, Wanli Yang, and F. J. Himpsel Dye-sensitized solar cells are potentially inexpensive alternatives to traditional semiconductor solar cells. In order to optimize dyes for solar cells we systematically investigate the electronic structure of a variety of porphyrins and phthalocyanines. As a biological model system we use the heme ... [J. Chem. Phys. 131, 194701 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion termEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
C. Feng, C. S. Lin, W. Fan, R. Q. Zhang, and M. A. Van Hove The interlayer pi-pi interaction between finite-size models of graphene sheets was investigated by using a density functional theory method, augmented with an empirical R term for the description of long-range dispersive interaction; these were calibrated by studying the pi-pi interaction between va ... [J. Chem. Phys. 131, 194702 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: The example of YO:BiEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Florent Real, Belen Ordejon, Valerie Vallet, Jean-Pierre Flament, and Joel Schamps New ab initio embedded-cluster calculations devoted to simulating the electronic spectroscopy of Bi impurities in YO sesquioxide for substitutions in either S or C cationic sites have been carried out taking special care of the quality of the environment. A considerable quantitative improvement with ... [J. Chem. Phys. 131, 194501 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

The transition state transit time of WW domain folding is controlled by energy landscape roughnessEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Feng Liu, Marcelo Nakaema, and Martin Gruebele Protein folding barriers can be so low that a substantial protein population diffusing in the transition state region can be detected. The very fast kinetic phase contributed by transition state transit is the molecular phase. We detect the molecular phase of the beta-sheet protein FiP35 from 60 to ... [J. Chem. Phys. 131, 195101 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Dynamic rheology of sphere- and rod-based magnetorheological fluidsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
J. de Vicente, J. P. Segovia-Gutierrez, E. Andablo-Reyes, F. Vereda, and R. Hidalgo-Alvarez The effect of particle shape in the small amplitude oscillatory shear behavior of magnetorheological (MR) fluids is investigated from zero magnetic field strengths up to 800 kA/m. Two types of MR fluids are studied: the first system is prepared with spherical particles and a second system is prepare ... [J. Chem. Phys. 131, 194902 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Laser spectroscopy of NiI: New electronic states and hyperfine structureEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A. S.-C. Cheung, H. F. Pang, W. S. Tam, and J. W.-H. Leung Two new electronic transition systems, namely, the [14.0]Phi-X Delta and the [15.7]Phi-X Delta transitions were observed and analyzed using laser vaporization/reaction supersonic free jet expansion and high resolution laser induced fluorescence spectroscopy. In addition, the (v, 0) bands with v=610 ... [J. Chem. Phys. 131, 194301 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Multiplet splittings and intensities of fine structure components of the Q(0)H+S(0)N transition in a solid parahydrogen matrixEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Adya P. Mishra and Param Jeet Singh A comprehensive analysis of theoretical multiplet splittings and intensities of the fine structure components of the Q(0)H+S(0)N transition in a solid parahydrogen crystal is presented. The consideration of higher order anisotropic term responsible for splittings is essential to explain the observed ... [J. Chem. Phys. 131, 194503 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Numerical determination of the exponents controlling the relationship between time, length, and temperature in glass-forming liquidsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Chiara Cammarota, Andrea Cavagna, Giacomo Gradenigo, Tomas S. Grigera, and Paolo Verrocchio There is a certain consensus that the very fast growth of the relaxation time tau occurring in glass-forming liquids on lowering the temperature must be due to the thermally activated rearrangement of correlated regions of growing size. Even though measuring the size of these regions has defied scie ... [J. Chem. Phys. 131, 194901 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Pressure dependence of the large-scale structure of waterEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We report on small-angle x-ray scattering measurements on liquid water aimed at characterizing the pressure evolution of its large-scale structure. Diffraction profiles have been fitted assuming a Lorentzian dependence on the exchanged momentum. As a result, we observe an anomalous behavior of the d ... [J. Chem. Phys. 131, 194502 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Electronic relaxation dynamics in large anionic water clusters: (HO) and (DO) (n=25200)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Graham B. Griffin, Ryan M. Young, Oli T. Ehrler, and Daniel M. Neumark Electronic relaxation dynamics subsequent to s-->p excitation of the excess electron in large anionic water clusters, (HO) and (DO) with 25 (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

A theoretical basis for spontaneous polarization transfer in non-hydrogenative parahydrogen-induced polarizationEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Ralph W. Adams, Simon B. Duckett, Richard A. Green, David C. Williamson, and Gary G. R. Green When parahydrogen adds to a metal template containing a substrate of interest, the substrate and parahydrogen become coupled, and polarization is shared between the two without the incorporation of the parahydrogen into the substrate. A mechanism for this polarization transfer is presented in which ... [J. Chem. Phys. 131, 194505 (2009)] published Mon Nov 16, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Stability of binary mixtures in electric field gradientsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Sela Samin and Yoav Tsori We consider the influence of electric field gradients on the phase behavior of nonpolar binary mixtures. Small fields give rise to smooth composition profiles, whereas large enough fields lead to a phase-separation transition. The critical field for demixing as well as the equilibrium phase-separati ... [J. Chem. Phys. 131, 194102 (2009)] published Tue Nov 17, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Free energy landscape for the translocation of polymer through an interacting poreEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Li-Zhen Sun, Wei-Ping Cao, and Meng-Bo Luo Free energy landscapes for polymer chain translocating through an interacting pore are calculated by using exact enumeration method. A potential barrier exists at weak attractive or repulsive polymer-pore interaction and it changes to a potential well with the increase in the attraction. The result ... [J. Chem. Phys. 131, 194904 (2009)] published Tue Nov 17, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Multiconfiguration time-dependent Hartree and classical dynamics studies of the photodissociation of HF and HCl molecules adsorbed on ice: Extension to three dimensionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
S. Woittequand, C. Toubin, M. Monnerville, S. Briquez, B. Pouilly et al. The 3D photodissociation dynamics of HCl and HF molecules adsorbed on ice is studied by quantum and classical simulations. The quantum calculations are carried out with the multiconfiguration time-dependent Hartree (MCTDH) approach. Dynamical observables like angular distributions in the momentum sp ... [J. Chem. Phys. 131, 194303 (2009)] published Tue Nov 17, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Fluorescence depolarization in poly[2-methoxy-5-((2-ethylhexyl)oxy)-1,4-phenylenevinylene]: Sites versus eigenstates hoppingEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We report upon a theoretical study of singlet exciton migration and relaxation within a model conjugated polymer chain. Starting from poly[2-methoxy-5-((2-ethylhexyl)oxy)-1,4-phenylenevinylene] polymer chains, we assume that the pi-conjugation is disrupted by conformational disorder of the chain its ... [J. Chem. Phys. 131, 194905 (2009)] published Tue Nov 17, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Origin of translocation barriers for polyelectrolyte chainsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Rajeev Kumar and M. Muthukumar For single-file translocations of a charged macromolecule through a narrow pore, the crucial step of arrival of an end at the pore suffers from free energy barriers, arising from changes in intrachain electrostatic interaction, distribution of ionic clouds and solvent molecules, and conformational e ... [J. Chem. Phys. 131, 194903 (2009)] published Tue Nov 17, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 18, 2009 Category: Physics Source Type: journals

Thermodynamic consistency of energy and virial routes: An exact proof within the linearized DebyeHuckel theoryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Andres Santos, Riccardo Fantoni, and Achille Giacometti The linearized DebyeHuckel theory for liquid state is shown to provide thermodynamically consistent virial and energy routes for any potential and for any dimensionality. The importance of this result for bounded potentials is discussed. ... [J. Chem. Phys. 131, 181105 (2009)] published Fri Nov 13, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 14, 2009 Category: Physics Source Type: journals

The thermodynamic and ground state properties of the TIP4P water octamerEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
E. Asare, A-R. Musah, E. Curotto, David L. Freeman, and J. D. Doll Several stochastic simulations of the TIP4P [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)] water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusio ... [J. Chem. Phys. 131, 184508 (2009)] published Fri Nov 13, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 14, 2009 Category: Physics Source Type: journals

Evolution of excess wing and beta-process in simple glass formersEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Catalin Gainaru, Robert Kahlau, Ernst A. Rossler, and Roland Bohmer Dielectric loss spectra of glass forming liquids are analyzed, with emphasis on systems for which a peak due to a secondary relaxation is not immediately obvious. Thus, glass formers are considered for which the high-frequency flank of the alpha-relaxation peak appears to be dominated by a so-called ... [J. Chem. Phys. 131, 184510 (2009)] published Fri Nov 13, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 14, 2009 Category: Physics Source Type: journals

High sensitivity of O NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shieldingEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Daniel L. Pechkis, Eric J. Walter, and Henry Krakauer A first principles embedded cluster approach is used to calculate O chemical shielding tensors, sigma-hat, in prototypical transition metal oxide ABO perovskite crystals. Our principal findings are (1) a large anisotropy of sigma-hat between deshielded sigma~=sigma and shielded sigma components (z a ... [J. Chem. Phys. 131, 184511 (2009)] published Fri Nov 13, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 14, 2009 Category: Physics Source Type: journals

How to calculate H betterEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Michele Pavanello, Wei-Cheng Tung, and Ludwik Adamowicz Efficient optimization of the basis set is key to achieving a very high accuracy in variational calculations of molecular systems employing basis functions that are explicitly dependent on the interelectron distances. In this work we present a method for a systematic enlargement of basis sets of exp ... [J. Chem. Phys. 131, 184106 (2009)] published Fri Nov 13, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 14, 2009 Category: Physics Source Type: journals

Estimation of molar absorptivities and pigment sizes for eumelanin and pheomelanin using femtosecond transient absorption spectroscopyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Ivan R. Piletic, Thomas E. Matthews, and Warren S. Warren Fundamental optical and structural properties of melanins are not well understood due to their poor solubility characteristics and the chemical disorder present during biomolecular synthesis. We apply nonlinear transient absorption spectroscopy to quantify molar absorptivities for eumelanin and pheo ... [J. Chem. Phys. 131, 181106 (2009)] published Fri Nov 13, 2009. (Source: Journal of Chemical Physics)
Source: Journal of Chemical Physics - November 14, 2009 Category: Physics Source Type: journals