Journal of Chemical Theory and Computation 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 Theory and Computation' source. Thu, 09 Feb 2012 13:01:44 +0100 Force and Stress along Simulated Dissociation Pathways of Cucurbituril–Guest Systems http://www.medworm.com/index.php?rid=5673116&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FUT-wsJh_AMA%2Fct2006902 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2006902 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5673116 Tue, 07 Feb 2012 12:08:17 +0100 5673116 Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS http://www.medworm.com/index.php?rid=5663662&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F6mQbObXIu44%2Fct200706f Journal of Chemical Theory and ComputationDOI: 10.1021/ct200706f (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663662 Fri, 03 Feb 2012 21:39:19 +0100 5663662 Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases http://www.medworm.com/index.php?rid=5663663&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F7x0cDfFZuB0%2Fct200866d Journal of Chemical Theory and ComputationDOI: 10.1021/ct200866d (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663663 Fri, 03 Feb 2012 20:51:27 +0100 5663663 Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors http://www.medworm.com/index.php?rid=5663664&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fr3CJEPPtzis%2Fct200750p Journal of Chemical Theory and ComputationDOI: 10.1021/ct200750p (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663664 Fri, 03 Feb 2012 20:50:28 +0100 5663664 Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets http://www.medworm.com/index.php?rid=5663665&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FxeSEr1MlnXw%2Fct200856f Journal of Chemical Theory and ComputationDOI: 10.1021/ct200856f (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663665 Fri, 03 Feb 2012 19:38:54 +0100 5663665 Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450 http://www.medworm.com/index.php?rid=5663666&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FpsCJ5-uQEsk%2Fct2006693 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2006693 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663666 Fri, 03 Feb 2012 16:24:22 +0100 5663666 Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method http://www.medworm.com/index.php?rid=5663667&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FJRFenlI4XkU%2Fct200529b Journal of Chemical Theory and ComputationDOI: 10.1021/ct200529b (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663667 Fri, 03 Feb 2012 15:02:21 +0100 5663667 Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation http://www.medworm.com/index.php?rid=5663668&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F-lOiiMuba8E%2Fct200709h Journal of Chemical Theory and ComputationDOI: 10.1021/ct200709h (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5663668 Fri, 03 Feb 2012 14:34:27 +0100 5663668 Improving Upon String Methods for Transition State Discovery http://www.medworm.com/index.php?rid=5655600&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fd925CeuM4Ro%2Fct200639w Journal of Chemical Theory and ComputationDOI: 10.1021/ct200639w (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5655600 Wed, 01 Feb 2012 18:27:57 +0100 5655600 Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism http://www.medworm.com/index.php?rid=5655601&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FAnaj5HodOew%2Fct200809m Journal of Chemical Theory and ComputationDOI: 10.1021/ct200809m (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5655601 Wed, 01 Feb 2012 14:16:16 +0100 5655601 HIV-1 Protease and Substrate Coevolution Validates the Substrate Envelope As the Substrate Recognition Pattern http://www.medworm.com/index.php?rid=5655602&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fdmbc2gFXsrw%2Fct200668a Journal of Chemical Theory and ComputationDOI: 10.1021/ct200668a (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5655602 Tue, 31 Jan 2012 19:15:24 +0100 5655602 On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension http://www.medworm.com/index.php?rid=5655603&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F7aWB28V6YiQ%2Fct2007204 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2007204 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5655603 Tue, 31 Jan 2012 19:00:22 +0100 5655603 Internal Diffusion-Controlled Enzyme Reaction: The Acetylcholinesterase Kinetics http://www.medworm.com/index.php?rid=5655604&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FdYp-VDUuUxE%2Fct2006727 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2006727 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5655604 Tue, 31 Jan 2012 18:59:38 +0100 5655604 Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields http://www.medworm.com/index.php?rid=5643244&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FpSMW50G6NuY%2Fct2007692 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2007692 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5643244 Mon, 30 Jan 2012 16:56:50 +0100 5643244 Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts http://www.medworm.com/index.php?rid=5643245&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FSpYENPzcqOg%2Fct2008507 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2008507 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5643245 Fri, 27 Jan 2012 18:01:56 +0100 5643245 Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters http://www.medworm.com/index.php?rid=5643246&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FaK-ZvsLyFZw%2Fct200846a Journal of Chemical Theory and ComputationDOI: 10.1021/ct200846a (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5643246 Fri, 27 Jan 2012 16:19:59 +0100 5643246 Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model http://www.medworm.com/index.php?rid=5643247&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FxZH_9vG5YTA%2Fct2008473 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2008473 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5643247 Fri, 27 Jan 2012 15:09:56 +0100 5643247 Kinetic Isotope Effects from QM/MM Subset Hessians: “Cut-Off” Analysis for SN2 Methyl Transfer in Solution http://www.medworm.com/index.php?rid=5634573&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FAJVj7_gHI_Y%2Fct200771t Journal of Chemical Theory and ComputationDOI: 10.1021/ct200771t (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5634573 Thu, 26 Jan 2012 14:50:43 +0100 5634573 Modification of Lipid Bilayer Structure by Diacylglycerol: A Comparative Study of Diacylglycerol and Cholesterol http://www.medworm.com/index.php?rid=5634574&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FQnv1A2T9rss%2Fct200790q Journal of Chemical Theory and ComputationDOI: 10.1021/ct200790q (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5634574 Tue, 24 Jan 2012 20:48:38 +0100 5634574 A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water http://www.medworm.com/index.php?rid=5634575&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F3mFZpyClCXU%2Fct200340x Journal of Chemical Theory and ComputationDOI: 10.1021/ct200340x (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5634575 Tue, 24 Jan 2012 16:25:09 +0100 5634575 Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization http://www.medworm.com/index.php?rid=5634576&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fy6nsycGcn-4%2Fct200773b Journal of Chemical Theory and ComputationDOI: 10.1021/ct200773b (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5634576 Tue, 24 Jan 2012 15:54:08 +0100 5634576 Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds http://www.medworm.com/index.php?rid=5624166&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FPk1mFmpIBYI%2Fct2007742 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2007742 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5624166 Mon, 23 Jan 2012 14:06:46 +0100 5624166 Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules http://www.medworm.com/index.php?rid=5624167&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FfepzA4rGwao%2Fct200783n Journal of Chemical Theory and ComputationDOI: 10.1021/ct200783n (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5624167 Mon, 23 Jan 2012 13:18:06 +0100 5624167 Work Function of Oxide Ultrathin Films on the Ag(100) Surface http://www.medworm.com/index.php?rid=5624168&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F8wQwWKHpdoQ%2Fct200861f Journal of Chemical Theory and ComputationDOI: 10.1021/ct200861f (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5624168 Mon, 23 Jan 2012 12:35:32 +0100 5624168 Structural and Thermodynamic Characteristics That Seed Aggregation of Amyloid-β Protein in Water http://www.medworm.com/index.php?rid=5624169&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fz-D0vpHw0eE%2Fct200757a Journal of Chemical Theory and ComputationDOI: 10.1021/ct200757a (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5624169 Mon, 23 Jan 2012 12:34:43 +0100 5624169 Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers http://www.medworm.com/index.php?rid=5616298&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FzgWHYPYJc70%2Fct2007956 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2007956 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616298 Fri, 20 Jan 2012 21:34:07 +0100 5616298 Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA http://www.medworm.com/index.php?rid=5616299&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F47F1nHpjS1k%2Fct2005769 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2005769 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616299 Fri, 20 Jan 2012 21:33:29 +0100 5616299 Unidirectional Mechanistic Valved Mechanisms for Ammonia Transport in GatCAB http://www.medworm.com/index.php?rid=5616300&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FKU8BkhRD7yc%2Fct200387u Journal of Chemical Theory and ComputationDOI: 10.1021/ct200387u (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616300 Fri, 20 Jan 2012 13:31:28 +0100 5616300 Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin http://www.medworm.com/index.php?rid=5616301&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FTloxTgzjaOk%2Fct200401q Journal of Chemical Theory and ComputationDOI: 10.1021/ct200401q (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616301 Fri, 20 Jan 2012 12:22:04 +0100 5616301 High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States http://www.medworm.com/index.php?rid=5616302&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F0Z3YO4qoC6w%2Fct200832u Journal of Chemical Theory and ComputationDOI: 10.1021/ct200832u (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616302 Wed, 18 Jan 2012 21:22:52 +0100 5616302 Subtle Monte Carlo Updates in Dense Molecular Systems http://www.medworm.com/index.php?rid=5616303&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fw40JHIgygRg%2Fct200641m Journal of Chemical Theory and ComputationDOI: 10.1021/ct200641m (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616303 Wed, 18 Jan 2012 13:59:23 +0100 5616303 Multireference Character for 3d Transition-Metal-Containing Molecules http://www.medworm.com/index.php?rid=5616304&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fafiv30oEVzg%2Fct2006852 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2006852 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616304 Wed, 18 Jan 2012 13:57:15 +0100 5616304 The Role of Atomic Polarization in the Thermodynamics of Chloroform Partitioning to Lipid Bilayers http://www.medworm.com/index.php?rid=5616305&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FRtmp0IsEUaU%2Fct200417p Journal of Chemical Theory and ComputationDOI: 10.1021/ct200417p (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5616305 Wed, 18 Jan 2012 13:56:54 +0100 5616305 1La and 1Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate? http://www.medworm.com/index.php?rid=5603165&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FBccaHV0P7Tg%2Fct200768b Journal of Chemical Theory and ComputationDOI: 10.1021/ct200768b (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5603165 Tue, 17 Jan 2012 13:48:20 +0100 5603165 Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides http://www.medworm.com/index.php?rid=5603166&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FlrF1GqQi6rk%2Fct200512e Journal of Chemical Theory and ComputationDOI: 10.1021/ct200512e (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5603166 Tue, 17 Jan 2012 13:31:19 +0100 5603166 CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates http://www.medworm.com/index.php?rid=5591750&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FyLNyOWUohNY%2Fct200792v Journal of Chemical Theory and ComputationDOI: 10.1021/ct200792v (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5591750 Thu, 12 Jan 2012 05:51:21 +0100 5591750 Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling http://www.medworm.com/index.php?rid=5591751&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FpWVT9qRy_rQ%2Fct200570u Journal of Chemical Theory and ComputationDOI: 10.1021/ct200570u (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5591751 Tue, 10 Jan 2012 20:08:52 +0100 5591751 Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation http://www.medworm.com/index.php?rid=5591752&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FFSU2Tdddz6Q%2Fct200647j Journal of Chemical Theory and ComputationDOI: 10.1021/ct200647j (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5591752 Tue, 10 Jan 2012 16:00:22 +0100 5591752 Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid http://www.medworm.com/index.php?rid=5591753&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FpGEjDeXRn5w%2Fct200824r Journal of Chemical Theory and ComputationDOI: 10.1021/ct200824r (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5591753 Mon, 09 Jan 2012 18:02:10 +0100 5591753 Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation http://www.medworm.com/index.php?rid=5567868&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2F-7q9exGv1lM%2Fct200829p Journal of Chemical Theory and ComputationDOI: 10.1021/ct200829p (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5567868 Wed, 04 Jan 2012 16:07:21 +0100 5567868 Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111) http://www.medworm.com/index.php?rid=5556454&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FI_jomTld8Cs%2Fct200659c Journal of Chemical Theory and ComputationDOI: 10.1021/ct200659c (Source: Journal of 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journals http://www.medworm.com/rss/comments.php?id=5464404 Thu, 01 Dec 2011 13:52:25 +0100 5464404 Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn http://www.medworm.com/index.php?rid=5464405&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FwUiPka7fLeA%2Fct200587k Journal of Chemical Theory and ComputationDOI: 10.1021/ct200587k (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5464405 Tue, 29 Nov 2011 18:50:38 +0100 5464405 Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications http://www.medworm.com/index.php?rid=5464406&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FXuAqNImgIsg%2Fct200654u Journal of Chemical Theory and ComputationDOI: 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11 Nov 2011 14:30:29 +0100 5404243 Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals http://www.medworm.com/index.php?rid=5395447&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2FsuXS6gFZ0R4%2Fct2005616 Journal of Chemical Theory and ComputationDOI: 10.1021/ct2005616 (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=5395447 Thu, 10 Nov 2011 15:54:19 +0100 5395447 Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions http://www.medworm.com/index.php?rid=5395448&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjctcce%2F%7E3%2Fmq23CrgbT4c%2Fct200592k Journal of Chemical Theory and ComputationDOI: 10.1021/ct200592k (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and 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