Electronic Quenching in N(2D) + N2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics
ACS - Journal of Chemical Theory and Computation, April 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500085q
Construction of the B88 Exchange-Energy Functional in Two Dimensions
ACS - Journal of Chemical Theory and Computation, April 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct4010728
Erratum: Development of a "First-Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
ACS - Journal of Chemical Theory and Computation, April 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500284p
Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation
ACS - Journal of Chemical Theory and Computation, April 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct401044h
Efficient Characterization of Protein Cavities within Molecular Simulation Trajectories: trj_cavity
ACS - Journal of Chemical Theory and Computation, April 17, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct401098b
Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar "Pseudo-Soft" Character of the Gold Cation
ACS - Journal of Chemical Theory and Computation, April 16, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct4006135
Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters
ACS - Journal of Chemical Theory and Computation, April 16, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400769t
Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa
ACS - Journal of Chemical Theory and Computation, April 16, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct401110x
Accurate Electron Affinities from the Extended Koopmans' Theorem Based on Orbital-Optimized Methods
ACS - Journal of Chemical Theory and Computation, April 16, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500186j
Evaluation of CM5 Charges for Condensed-Phase Modeling
ACS - Journal of Chemical Theory and Computation, April 15, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500016d
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