Journal of Chemical Theory and Computation

Titel Veröffentlichungsdatum Sprache Zitate
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?2016/09/02English343
Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)2010/08/25English342
Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNA2015/11/20English342
Reliable Prediction with Tuned Range-Separated Functionals of the Singlet–Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence2015/07/20English339
Improved Generalized Born Solvent Model Parameters for Protein Simulations2013/03/29English339
Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables2009/12/03English336
Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions2006/10/05English330
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials2010/07/15English330
The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties2012/02/27English328
On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor2013/06/18English326
Tinker 8: Software Tools for Molecular Design2018/09/03English326
Multiconfiguration Pair-Density Functional Theory2014/08/05English325
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors2011/09/09English321
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation2009/03/06English318
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)2008/04/16English314
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters2009/03/12English313
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane2018/10/05English311
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals2010/01/15English309
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans2018/12/11English308
Assessing the Current State of Amber Force Field Modifications for DNA2016/07/07English304
Accurate Spin-State Energies for Iron Complexes2008/11/07English301
Martini Coarse-Grained Force Field: Extension to Carbohydrates2009/10/30English301
Practical Aspects of Free-Energy Calculations: A Review2014/06/06English301
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods2009/01/08English301
Generalized Born Model with a Simple, Robust Molecular Volume Correction2006/12/08English301
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects2013/08/27English300
MSMBuilder2: Modeling Conformational Dynamics on the Picosecond to Millisecond Scale2011/09/16English300
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters2014/03/21English298
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator2013/11/05English297
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling2016/08/01English295