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Publications in Theoretical Chemistry

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-Hp: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

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

Nucleation of Molecular Crystals Driven by Relative Information Entropy

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

Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics – Monte Carlo Canonical Propagation Algorithm

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

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-Of-The-Box Approach

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

Combined Covalent-Electrostatic Model of Hydrogen Bonding Improves Structure Prediction With Rosetta

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

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2014English

Cholesterol Flipflop in Heterogeneous Membranes

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

Issue Editorial Masthead

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

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