Journal of Chemical Theory and Computation

Titel Veröffentlichungsdatum Sprache Zitate
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory2008/08/22English405
Optimization of the CHARMM Additive Force Field for DNA: Improved Treatment of the BI/BII Conformational Equilibrium2011/12/16English404
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges2007/10/04English403
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error2017/10/10English402
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods2011/12/22English399
TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes2012/06/22English397
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation2008/01/25English396
Are Bond Critical Points Really Critical for Hydrogen Bonding?2013/07/23English396
On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi2013/03/27English390
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems2009/02/19English389
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient2013/11/25English387
Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses2008/01/12English384
Automatic Generation of Auxiliary Basis Sets2017/01/10English383
SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters2005/10/22English383
Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method2006/04/18English380
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings2011/03/29English380
Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations2006/11/09English379
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions2010/12/02English374
Versatile Object-Oriented Toolkit for Coarse-Graining Applications2009/11/09English373
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field2010/01/29English373
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction2011/10/18English369
Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics2012/08/08English367
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies2010/05/26English364
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals2009/11/19English360
Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules2011/09/13English357
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations2012/07/17English356
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids2016/02/02English355
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes2013/02/14English350
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?2013/04/04English347
An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes2012/07/10English345