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Publications in Theoretical Chemistry

3D Reconstruction of a Gas Diffusion Layer and a Microporous Layer

Journal of Membrane Science
Materials ScienceFiltrationBiochemistryTheoretical ChemistrySeparationPhysical
2010English

Multistage Vacuum Membrane Distillation (MSVMD) Systems for High Salinity Applications

Journal of Membrane Science
Materials ScienceFiltrationBiochemistryTheoretical ChemistrySeparationPhysical
2016English

Impeded Physical Aging in PIM-1 Membranes Containing Graphene-Like Fillers

Journal of Membrane Science
Materials ScienceFiltrationBiochemistryTheoretical ChemistrySeparationPhysical
2018English

Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

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

Combining Evolutionary Algorithms With Clustering Toward Rational Global Structure Optimization at the Atomic Scale

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

Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

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

WESTPA: An Interoperable, Highly Scalable Software Package for Weighted Ensemble Simulation and Analysis

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

Decomposition of Proteins Into Dynamic Units From Atomic Cross-Correlation Functions

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

Modeling Molecular Kinetics With tICA and the Kernel Trick

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

Correction to Spin-Free CC2 Implementation of Induced Transitions Between Singlet Ground and Triplet Excited States

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

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