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Publications in Theoretical Chemistry

AFFCK: Adaptive Force-Field-Assistedab InitioCoalescence Kick Method for Global Minimum Search

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Evaluating Charge Equilibration Methods to Generate Electrostatic Fields in Nanoporous Materials

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

Directional Dependence of Hydrogen Bonds: A Density-Based Energy Decomposition Analysis and Its Implications on Force Field Development

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2011English

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2011English

Issue Editorial Masthead

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2019English

A Monte Carlo Resampling Approach for the Calculation of Hybrid Classical and Quantum Free Energies

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

MOIL-opt: Energy-Conserving Molecular Dynamics on a GPU/CPU System

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2011English

A Local Rigid Body Framework for Global Optimization of Biomolecules

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2012English

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

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