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Publications in Theoretical Chemistry

Solvent Effects on Electronic Excitations of an Organic Chromophore

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

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

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

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach

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

Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods

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

Issue Publication Information

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

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

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

Divide-Expand-Consolidate Second-Order Møller-Plesset Theory With Periodic Boundary Conditions

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

SAXS-Guided Metadynamics

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

Time-Dependent Double-Hybrid Density Functionals With Spin-Component and Spin-Opposite Scaling

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

A Multiscale Simulation Approach to Modelling Drug-Protein Binding Kinetics

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

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