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. Sun, 21 Mar 2010 16:54:44 +0100 Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective http://www.medworm.com/index.php?rid=3384974&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9006629%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3384974 Sat, 20 Mar 2010 10:05:14 +0100 3384974 Molecular Dynamics of Methyl Viologen-Cucurbit[n]uril Complexes in Aqueous Solution http://www.medworm.com/index.php?rid=3384975&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900622h%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3384975 Fri, 19 Mar 2010 14:18:18 +0100 3384975 Efficient Parallel Decomposition of Dynamical Sampling in Glass-Forming Materials Based on an “On the Fly” Definition of Metabasins http://www.medworm.com/index.php?rid=3384976&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9004245%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3384976 Fri, 19 Mar 2010 14:17:13 +0100 3384976 Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates http://www.medworm.com/index.php?rid=3381864&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900680f%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3381864 Fri, 19 Mar 2010 10:03:12 +0100 3381864 A Modified Resonance-Theoretic Framework for Structure−Property Relationships in a Halochromic Oxonol Dye http://www.medworm.com/index.php?rid=3381865&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100001b%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3381865 Thu, 18 Mar 2010 14:31:58 +0100 3381865 A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity http://www.medworm.com/index.php?rid=3381866&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100034p%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3381866 Thu, 18 Mar 2010 14:14:14 +0100 3381866 Understanding Energetic Origins of Product Specificity of SET8 from QM/MM Free Energy Simulations: What Causes the Stop of Methyl Addition during Histone Lysine Methylation? http://www.medworm.com/index.php?rid=3377505&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9006458%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3377505 Thu, 18 Mar 2010 10:04:09 +0100 3377505 Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations http://www.medworm.com/index.php?rid=3377506&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100082z%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3377506 Wed, 17 Mar 2010 14:19:35 +0100 3377506 Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics http://www.medworm.com/index.php?rid=3373350&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100029p%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3373350 Wed, 17 Mar 2010 10:03:20 +0100 3373350 Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells http://www.medworm.com/index.php?rid=3369493&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100069q%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3369493 Tue, 16 Mar 2010 10:04:02 +0100 3369493 Helix-Hairpin Transitions of a Designed Peptide Studied by a Generalized-Ensemble Simulation http://www.medworm.com/index.php?rid=3369494&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9005932%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3369494 Mon, 15 Mar 2010 14:33:41 +0100 3369494 Erratum: E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study http://www.medworm.com/index.php?rid=3361860&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100103m%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3361860 Sat, 13 Mar 2010 11:03:56 +0100 3361860 Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory http://www.medworm.com/index.php?rid=3361861&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900692y%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3361861 Fri, 12 Mar 2010 18:00:05 +0100 3361861 General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra http://www.medworm.com/index.php?rid=3361862&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9006772%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3361862 Fri, 12 Mar 2010 17:58:40 +0100 3361862 Understanding Selectivity of Hard and Soft Metal Cations within Biological Systems Using the Subvalence Concept. 1. Application to Blood Coagulation: Direct Cation−Protein Electronic Effects versus Indirect Interactions through Water Networks http://www.medworm.com/index.php?rid=3361863&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100089s%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3361863 Fri, 12 Mar 2010 17:57:15 +0100 3361863 Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase http://www.medworm.com/index.php?rid=3358068&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900636w%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3358068 Fri, 12 Mar 2010 11:03:45 +0100 3358068 Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions http://www.medworm.com/index.php?rid=3358069&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9005147%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3358069 Wed, 10 Mar 2010 19:22:05 +0100 3358069 Constant pH Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model http://www.medworm.com/index.php?rid=3358070&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900676b%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3358070 Wed, 10 Mar 2010 19:21:44 +0100 3358070 Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect http://www.medworm.com/index.php?rid=3358071&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900669t%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3358071 Wed, 10 Mar 2010 19:21:42 +0100 3358071 Potential of Mean Force Calculations: A Multiple-Walker Adaptive Biasing Force Approach http://www.medworm.com/index.php?rid=3334379&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900524t%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3334379 Fri, 05 Mar 2010 11:04:57 +0100 3334379 Temperature Dependence of Protein Dynamics Simulated with Three Different Water Models http://www.medworm.com/index.php?rid=3334380&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9006508%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3334380 Thu, 04 Mar 2010 17:54:26 +0100 3334380 Accuracy of Computed 15N Nuclear Magnetic Resonance Chemical Shifts http://www.medworm.com/index.php?rid=3334381&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9005739%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3334381 Thu, 04 Mar 2010 17:54:24 +0100 3334381 Decomposing the Energetic Impact of Drug Resistant Mutations in HIV-1 Protease on Binding DRV http://www.medworm.com/index.php?rid=3334382&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9004678%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3334382 Thu, 04 Mar 2010 13:00:49 +0100 3334382 Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell http://www.medworm.com/index.php?rid=3334383&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100025j%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3334383 Thu, 04 Mar 2010 12:59:27 +0100 3334383 An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties http://www.medworm.com/index.php?rid=3321517&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900506c%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3321517 Tue, 02 Mar 2010 12:04:01 +0100 3321517 Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field http://www.medworm.com/index.php?rid=3317820&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9005773%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317820 Mon, 01 Mar 2010 16:32:42 +0100 3317820 Colored-Noise Thermostats à la Carte http://www.medworm.com/index.php?rid=3317821&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900563s%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317821 Mon, 01 Mar 2010 15:34:24 +0100 3317821 Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems http://www.medworm.com/index.php?rid=3317822&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100006n%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317822 Mon, 01 Mar 2010 15:30:56 +0100 3317822 Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models http://www.medworm.com/index.php?rid=3317823&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct100008q%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317823 Mon, 01 Mar 2010 12:33:58 +0100 3317823 Design of a Versatile Force Field for the Large-Scale Molecular Simulation of Solid and Liquid OMCTS http://www.medworm.com/index.php?rid=3317824&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9006053%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317824 Mon, 01 Mar 2010 12:33:40 +0100 3317824 A Complete Thermodynamic Characterization of Electrostatic and Hydrophobic Associations in the Temperature Range 0 to 100 °C from Explicit-Solvent Molecular Dynamics Simulations http://www.medworm.com/index.php?rid=3317825&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct1000704%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317825 Mon, 01 Mar 2010 12:33:00 +0100 3317825 A Revised Density Function for Molecular Surface Calculation in Continuum Solvent Models http://www.medworm.com/index.php?rid=3317826&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900318u%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3317826 Mon, 01 Mar 2010 12:32:11 +0100 3317826 Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration http://www.medworm.com/index.php?rid=3305918&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900661c%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3305918 Thu, 25 Feb 2010 07:12:16 +0100 3305918 Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions http://www.medworm.com/index.php?rid=3305919&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900660x%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3305919 Wed, 24 Feb 2010 17:43:37 +0100 3305919 General Purpose Electrostatic Embedding Potential http://www.medworm.com/index.php?rid=3301295&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900480p%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3301295 Wed, 24 Feb 2010 12:02:32 +0100 3301295 Stress Analysis at the Molecular Level: A Forced Cucurbituril-Guest Dissociation Pathway http://www.medworm.com/index.php?rid=3297653&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900668k%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3297653 Mon, 22 Feb 2010 17:17:13 +0100 3297653 Entropy from Correlations in TIP4P Water http://www.medworm.com/index.php?rid=3297654&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900627q%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3297654 Mon, 22 Feb 2010 16:42:16 +0100 3297654 Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations http://www.medworm.com/index.php?rid=3290253&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9006234%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3290253 Fri, 19 Feb 2010 17:52:59 +0100 3290253 Metal−Metal Quintuple and Sextuple Bonding in Bent Dimetallocenes of the Third Row Transition Metals http://www.medworm.com/index.php?rid=3282906&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900564p%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3282906 Wed, 17 Feb 2010 21:26:21 +0100 3282906 A Coarse-Grained Model Based on Morse Potential for Water and n-Alkanes http://www.medworm.com/index.php?rid=3279247&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900475p%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3279247 Wed, 17 Feb 2010 15:33:46 +0100 3279247 Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models http://www.medworm.com/index.php?rid=3279248&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900620b%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3174988 Wed, 13 Jan 2010 12:54:00 +0100 3174988 Relation between Free Energy Landscapes of Proteins and Dynamics http://www.medworm.com/index.php?rid=3174989&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9005745%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3174989 Wed, 13 Jan 2010 12:53:03 +0100 3174989 Diffusion of Hydrides in Palladium Nanoclusters. A Ring-Polymer Molecular Dynamics Study of Quantum Finite Size Effects http://www.medworm.com/index.php?rid=3174990&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900554r%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3174990 Wed, 13 Jan 2010 12:51:58 +0100 3174990 QM/MM Studies on the β-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions http://www.medworm.com/index.php?rid=3174991&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900530f%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3145150 Wed, 06 Jan 2010 14:49:39 +0100 3145150 Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine http://www.medworm.com/index.php?rid=3145151&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900431a%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=3018491 Mon, 23 Nov 2009 14:13:44 +0100 3018491 On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment http://www.medworm.com/index.php?rid=3018492&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900487a%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2980258 Wed, 11 Nov 2009 11:25:02 +0100 2980258 Versatile Object-Oriented Toolkit for Coarse-Graining Applications http://www.medworm.com/index.php?rid=2973421&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900369w%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2966385 Fri, 06 Nov 2009 13:27:34 +0100 2966385 First Principles Studies of Fe-Containing Aluminosilicate and Aluminogermanate Nanotubes http://www.medworm.com/index.php?rid=2958188&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9004992%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2958188 Wed, 04 Nov 2009 13:57:51 +0100 2958188 Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace http://www.medworm.com/index.php?rid=2958189&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900325p%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2958192 Tue, 03 Nov 2009 18:25:01 +0100 2958192 Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory http://www.medworm.com/index.php?rid=2953769&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900528h%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2946329 Fri, 30 Oct 2009 19:42:00 +0100 2946329 “Reverse-Schur” Approach to Optimization with Linear PDE Constraints: Application to Biomolecule Analysis and Design http://www.medworm.com/index.php?rid=2946330&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9001174%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2946330 Fri, 30 Oct 2009 16:11:34 +0100 2946330 Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study http://www.medworm.com/index.php?rid=2942779&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900377j%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2942779 Thu, 29 Oct 2009 18:31:28 +0100 2942779 Electrostatic Interactions in Dissipative Particle Dynamics: Toward a Mesoscale Modeling of the Polyelectrolyte Brushes http://www.medworm.com/index.php?rid=2942780&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900296s%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2942780 Thu, 29 Oct 2009 18:29:53 +0100 2942780 Ab Initio Study of the Diels−Alder Reaction of Cyclopentadiene with Acrolein in a Ionic Liquid by KS-DFT/3D-RISM-KH Theory http://www.medworm.com/index.php?rid=2942781&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900331e%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2942781 Thu, 29 Oct 2009 18:29:49 +0100 2942781 Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials http://www.medworm.com/index.php?rid=2942782&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900193m%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2942782 Thu, 29 Oct 2009 18:28:51 +0100 2942782 Localized Orbital Corrections for the Barrier Heights in Density Functional Theory http://www.medworm.com/index.php?rid=2933901&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9003965%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2933901 Tue, 27 Oct 2009 18:35:24 +0100 2933901 Erratum: Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation http://www.medworm.com/index.php?rid=2933902&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900433g%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2933902 Tue, 27 Oct 2009 14:39:18 +0100 2933902 Dispersion Corrected Atom-Centered Potentials for Phosphorus http://www.medworm.com/index.php?rid=2933903&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9003756%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2907895 Mon, 19 Oct 2009 17:53:13 +0100 2907895 Efficient Approach to Reactive Molecular Dynamics with Accurate Forces http://www.medworm.com/index.php?rid=2901082&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct900301d%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2901082 Fri, 16 Oct 2009 18:13:40 +0100 2901082 Erratum: Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ http://www.medworm.com/index.php?rid=2897984&cid=s_30092_59_f&fid=30092&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct9004905%3Fai%3D557%26af%3DR Journal of Chemical Theory and Computation, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Theory and Computation) Journal of Chemical Theory and Computation journals http://www.medworm.com/rss/comments.php?id=2897984 Thu, 15 Oct 2009 20:13:59 +0100 2897984