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Publications in Theoretical Chemistry

Spin–Orbit Coupling and Potential Energy Functions of Ar2+and Kr2+by High-Resolution Photoelectron Spectroscopy Andab InitioQuantum Chemistry

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

Reducing Grid Dependence in Finite-Difference Poisson–Boltzmann Calculations

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

Comparison of the Transition Dipole Moments Calculated by TDDFT With High Level Wavefunction Theory

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

A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes With Wild-Type HIV-1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single Mutants

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

Predicting Nuclear Resonance Vibrational Spectra of [Fe(OEP)(NO)]

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

Efficient Determination of Free Energy Landscapes in Multiple Dimensions From Biased Umbrella Sampling Simulations Using Linear Regression

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

Half-Projection of the Strongly Orthogonal Unrestricted Geminals' Product Wavefunction

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

Troubles in the Systematic Prediction of Transition Metal Thermochemistry With Contemporary Out-Of-The-Box Methods

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

Coarse-Grained Model of Collagen Molecules Using an Extended MARTINI Force Field

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

Evaluating Parametrization Protocols for Hydration Free Energy Calculations With the AMOEBA Polarizable Force Field

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

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