Selected Publications
Factorized Electron–Nuclear Dynamics with an Effective Complex Potential
Sophya Garashchuk, Julian Stetzler, and Vitaly Rassolov
Journal of Chemical Theory and Computation 2023 19 (5), 1393-1408
DOI: 10.1021/acs.jctc.2c01019
Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable
Gaussian Bases
Matthew Dutra, Sachith Wickramasinghe, and Sophya Garashchuk
The Journal of Physical Chemistry A 2020 124 (44), 9314-9325
Experimental and Theoretical Examination of the Kinetic Isotope Effect in Cytochrome
P450 Decarboxylase OleT
Matthew Dutra, Jose A. Amaya, Shannon McElhenney, Olivia M. Manley, Thomas M. Makris,
Vitaly Rassolov, and Sophya Garashchuk
The Journal of Physical Chemistry B 2022 126 (19), 3493-3504
DOI: 10.1021/acs.jpcb.1c10280
Correlation between the Stability of Substituted Cobaltocenium and Molecular Descriptors
Shehani T. Wetthasinghe, Chunyan Li, Huina Lin, Tianyu Zhu, Chuanbing Tang, Vitaly
Rassolov, Qi Wang, and Sophya Garashchuk
The Journal of Physical Chemistry A 2022 126 (1), 80-87
DOI: 10.1021/acs.jpca.1c10603
Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in
the Dynamics of Nanomaterials
Sophya Garashchuk, Jacek Jakowski, Lei Wang, and Bobby G. Sumpter
Journal of Chemical Theory and Computation 2013 9 (12), 5221-5235
DOI: 10.1021/ct4006147
ORCID provides the complete list of Professor Garashchuk's publications
Journal Covers
Correlation between the Stability of Substituted Cobaltocenium and Molecular Descriptors
Shehani T. Wetthasinghe, Chunyan Li, Huina Lin, Tianyu Zhu, Chuanbing Tang, Vitaly
Rassolov, Qi Wang, and Sophya Garashchuk
The Journal of Physical Chemistry A 2022 126 (1), 80-87
DOI: 10.1021/acs.jpca.1c10603
Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic
Structure Study with Nonlinear Quantum Corrections
Lei Wang, Jacek Jakowski, Sophya Garashchuk, and Bobby G. Sumpter
Journal of Chemical Theory and Computation 2016 12 (9), 4487-4500
DOI: 10.1021/acs.jctc.6b00126