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Publications in Theoretical Chemistry

The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations

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

A Hybrid Monte Carlo Self-Consistent Field Model of Physical Gels of Telechelic Polymers.

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

Sparkle/Pm7 Lanthanide Parameters for the Modeling of Complexes and Materials

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

Multireference Perturbation Theory With Cholesky Decomposition for the Density Matrix Renormalization Group

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

Improving Rydberg Excitations Within Time-Dependent Density Functional Theory With Generalized Gradient Approximations: The Exchange-Enhancement-For-Large-Gradient Scheme

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

Divided Saddle Theory: A New Idea for Rate Constant Calculation

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

Coarse-Grained Modeling of the Interplay Between Secondary Structure Propensities and Protein Fold Assembly

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

Ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

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

A Force Field for Water Over Pt(111): Development, Assessment and Comparison

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

Structure and Dynamics of Water at the Water−Air Interface Using First Principles Molecular Dynamics Simulations II: Non-Local vs Empirical Van Der Waals Corrections

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

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