ACS - Journal of Chemical Theory and Computation

The latest news from ACS - Journal of Chemical Theory and Computation
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach
ACS - Journal of Chemical Theory and Computation, 5 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501026m
Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
ACS - Journal of Chemical Theory and Computation, 5 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00108
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections
ACS - Journal of Chemical Theory and Computation, 5 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00002
Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?
ACS - Journal of Chemical Theory and Computation, 5 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00007
Bottom-Up Coarse-Graining of Peptide Ensembles and Helix-Coil Transitions
ACS - Journal of Chemical Theory and Computation, February 25, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5009922
Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
ACS - Journal of Chemical Theory and Computation, February 25, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00154
Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics
ACS - Journal of Chemical Theory and Computation, February 25, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501131j
Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods
ACS - Journal of Chemical Theory and Computation, February 25, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5011505
High-Resolution Coarse-Grained Modeling Using Oriented Coarse-Grained Sites
ACS - Journal of Chemical Theory and Computation, February 25, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500881x
Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding
ACS - Journal of Chemical Theory and Computation, February 24, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500633u
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