Sophya Garashchuk - Publications

Affiliations: 
Chemistry University of South Carolina, Columbia, SC 
Area:
Physical Chemistry

65 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Dutra M, Amaya JA, McElhenney S, Manley OM, Makris TM, Rassolov V, Garashchuk S. Experimental and Theoretical Examination of the Kinetic Isotope Effect in Cytochrome P450 Decarboxylase OleT. The Journal of Physical Chemistry. B. 126: 3493-3504. PMID 35508080 DOI: 10.1021/acs.jpcb.1c10280  0.309
2021 Rassolov V, Garashchuk S. Local Measure of Quantum Effects in Quantum Dynamics. The Journal of Physical Chemistry. A. 125: 4653-4667. PMID 34014096 DOI: 10.1021/acs.jpca.1c02533  0.602
2020 Dutra M, Wickramasinghe S, Garashchuk S. Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases. The Journal of Physical Chemistry. A. PMID 33090807 DOI: 10.1021/acs.jpca.0c07168  0.546
2019 Dutra M, Wickramasinghe S, Garashchuk S. Quantum dynamics with the quantum trajectory-guided adaptable Gaussian bases. Journal of Chemical Theory and Computation. PMID 31800241 DOI: 10.1021/Acs.Jctc.9B00844  0.653
2019 Garashchuk S, Rassolov V. Quantum trajectory dynamics based on local approximations to the quantum potential and force. Journal of Chemical Theory and Computation. PMID 31125223 DOI: 10.1021/Acs.Jctc.9B00027  0.663
2018 Rice AM, Dolgopolova EA, Yarbrough BJ, Leith GA, Martin CR, Stephenson KS, Heugh RA, Brandt AJ, Chen DA, Karakalos SG, Smith MD, Hatzell KB, Pelechia PJ, Garashchuk S, Shustova NB. Stack the Bowls: Tailoring Electronic Structure of Corannulene-Integrated Crystalline Materials. Angewandte Chemie (International Ed. in English). PMID 29974583 DOI: 10.1002/Anie.201806202  0.303
2018 Ekanayake NT, Garashchuk S. Evaluation of the quantum time-correlation functions employing the Hamilton–Jacobi dynamics framework Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-018-2398-6  0.657
2018 Jakowski J, Huang J, Sumpter BG, Garashchuk S. Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics International Journal of Quantum Chemistry. 118: e25712. DOI: 10.1002/Qua.25712  0.479
2017 Jakowski J, Huang J, Garashchuk S, Luo Y, Hong K, Keum J, Sumpter BG. Deuteration as a Means to Tune Crystallinity of Conducting Polymers. The Journal of Physical Chemistry Letters. PMID 28840732 DOI: 10.1021/Acs.Jpclett.7B01803  0.464
2017 Ekanayake NT, Huang J, Jakowski J, Sumpter BG, Garashchuk S. Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers The Journal of Physical Chemistry C. 121: 24335-24344. DOI: 10.1021/Acs.Jpcc.7B08152  0.481
2017 Savchenko I, Gu B, Heine T, Jakowski J, Garashchuk S. Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions Chemical Physics Letters. 670: 64-70. DOI: 10.1016/J.Cplett.2016.12.069  0.361
2016 Wang L, Jakowski J, Garashchuk S, Sumpter BG. Understanding how Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections. Journal of Chemical Theory and Computation. PMID 27504981 DOI: 10.1021/Acs.Jctc.6B00126  0.529
2016 Gu B, Garashchuk S. Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories. The Journal of Physical Chemistry. A. PMID 26735750 DOI: 10.1021/Acs.Jpca.5B10029  0.633
2016 Gu B, Rassolov V, Garashchuk S. Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-2021-7  0.601
2015 Gu B, Hinde RJ, Rassolov VA, Garashchuk S. Estimation of the Ground State Energy of an Atomic Solid by Employing Quantum Trajectory Dynamics with Friction. Journal of Chemical Theory and Computation. 11: 2891-9. PMID 26575727 DOI: 10.1021/Ct501176M  0.632
2015 Garashchuk S, Jakowski J, Rassolov VA. Approximate quantum trajectory dynamics for reactive processes in condensed phase Molecular Simulation. 41: 86-106. DOI: 10.1080/08927022.2014.907493  0.665
2015 Gu B, Garashchuk S. Molecular dynamics of large systems with quantum corrections for the nuclei Aip Conference Proceedings. 1702. DOI: 10.1063/1.4938822  0.611
2015 Gu B, Garashchuk S. Determination of the collective modes from the quantum-mechanical time-correlation functions Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1736-1  0.431
2014 Garashchuk S, Dell'Angelo D, Rassolov VA. Dynamics in the quantum/classical limit based on selective use of the quantum potential. The Journal of Chemical Physics. 141: 234107. PMID 25527919 DOI: 10.1063/1.4903764  0.65
2014 Garashchuk S, Gu B, Mazzuca J. Calculation of the Quantum-Mechanical Tunneling in Bound Potentials Journal of Theoretical Chemistry. 2014: 1-11. DOI: 10.1155/2014/240491  0.47
2014 Wang L, Mazzuca JW, Garashchuk S, Jakowski J. The hybrid quantum trajectory/electronic structure DFTB-based approach to molecular dynamics Acm International Conference Proceeding Series. DOI: 10.1145/2616498.2616503  0.774
2014 Wang L, Jakowski J, Garashchuk S. Adsorption of a hydrogen atom on a graphene flake examined with quantum trajectory/electronic structure dynamics Journal of Physical Chemistry C. 118: 16175-16187. DOI: 10.1021/Jp503261K  0.555
2014 Mazzuca JW, Garashchuk S, Jakowski J. The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics Chemical Physics Letters. 613: 104-109. DOI: 10.1016/J.Cplett.2014.08.006  0.741
2013 Garashchuk S, Jakowski J, Wang L, Sumpter BG. Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials. Journal of Chemical Theory and Computation. 9: 5221-35. PMID 26592262 DOI: 10.1021/Ct4006147  0.66
2013 Garashchuk S, Dixit V, Gu B, Mazzuca J. The Schrödinger equation with friction from the quantum trajectory perspective. The Journal of Chemical Physics. 138: 054107. PMID 23406098 DOI: 10.1063/1.4788832  0.766
2013 Garashchuk S, Rassolov VA, Braams BJ. Analytical potential energy surface for O + Csystem Chemical Physics Letters. 588: 22-26. DOI: 10.1016/J.Cplett.2013.09.060  0.342
2012 Garashchuk S, Volkov MV. Incorporation of quantum effects for selected degrees of freedom into the trajectory-based dynamics using spatial domains. The Journal of Chemical Physics. 137: 074115. PMID 22920111 DOI: 10.1063/1.4746156  0.56
2012 Jakowski J, Hadri B, Stuart SJ, Krstic P, Irle S, Nugawela D, Garashchuk S. Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials Acm International Conference Proceeding Series. DOI: 10.1145/2335755.2335832  0.429
2012 Garashchuk S, Volkov MV. The energy-conserving dynamics of quantum-classical systems based on quantum trajectories Molecular Physics. 110: 985-993. DOI: 10.1080/00268976.2012.675449  0.563
2012 Mazzuca J, Garashchuk S, Jakowski J. Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics Chemical Physics Letters. 542: 153-158. DOI: 10.1016/J.Cplett.2012.06.019  0.769
2012 Garashchuk S. Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates Theoretical Chemistry Accounts. 131: 1-10. DOI: 10.1007/s00214-011-1083-9  0.595
2011 Garashchuk S, Mazzuca J, Vazhappilly T. Efficient quantum trajectory representation of wavefunctions evolving in imaginary time. The Journal of Chemical Physics. 135: 034104. PMID 21786984 DOI: 10.1063/1.3610165  0.769
2010 Zhang J, Brunsvold AL, Upadhyaya HP, Minton TK, Camden JP, Garashchuk S, Schatz GC. Crossed-beams and theoretical studies of hyperthermal reactions of O(3P) with HCl. The Journal of Physical Chemistry. A. 114: 4905-16. PMID 20235563 DOI: 10.1021/Jp101023Y  0.312
2010 Garashchuk S. Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential. The Journal of Chemical Physics. 132: 014112. PMID 20078154 DOI: 10.1063/1.3289728  0.504
2010 Garashchuk S, Vazhappilly T. Multidimensional quantum trajectory dynamics in imaginary time with approximate quantum potential Journal of Physical Chemistry C. 114: 20595-20602. DOI: 10.1021/Jp1050244  0.666
2010 Garashchuk S. Calculation of reaction rate constants using approximate evolution of quantum trajectories in imaginary and real time Chemical Physics Letters. 491: 96-101. DOI: 10.1016/j.cplett.2010.03.091  0.538
2009 Garashchuk S, Vazhappilly T. Wavepacket approach to the cumulative reaction probability within the flux operator formalism. The Journal of Chemical Physics. 131: 164108. PMID 19894928 DOI: 10.1063/1.3251333  0.578
2009 Garashchuk S. Description of bound reactive dynamics within the approximate quantum trajectory framework. The Journal of Physical Chemistry. A. 113: 4451-6. PMID 19290585 DOI: 10.1021/jp8110869  0.613
2008 Garashchuk S, Rassolov VA. Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems. The Journal of Chemical Physics. 129: 024109. PMID 18624518 DOI: 10.1063/1.2949095  0.531
2008 Rassolov VA, Garashchuk S. Computational complexity in quantum chemistry Chemical Physics Letters. 464: 262-264. DOI: 10.1016/J.Cplett.2008.09.026  0.51
2007 Garashchuk S, Rassolov V. Stabilization of quantum energy flows within the approximate quantum trajectory approach. The Journal of Physical Chemistry. A. 111: 10251-5. PMID 17676720 DOI: 10.1021/Jp072509N  0.595
2007 Garashchuk S. Computation of correlation functions and wave function projections in the context of quantum trajectory dynamics. The Journal of Chemical Physics. 126: 154104. PMID 17461611 DOI: 10.1063/1.2717931  0.399
2007 Garashchuk S, Rassolov VA. Semiclassical nonadiabatic dynamics of NaFH with quantum trajectories Chemical Physics Letters. 446: 395-400. DOI: 10.1016/J.Cplett.2007.08.061  0.552
2006 Garashchuk S, Rassolov VA, Schatz GC. Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(3P,1D) + H2 system. The Journal of Chemical Physics. 124: 244307. PMID 16821977 DOI: 10.1063/1.2208615  0.557
2006 Rassolov VA, Garashchuk S, Schatz GC. Quantum trajectory dynamics in arbitrary coordinates. The Journal of Physical Chemistry. A. 110: 5530-6. PMID 16623486 DOI: 10.1021/Jp056741+  0.574
2005 Garashchuk S, Rassolov VA, Schatz GC. Semiclassical nonadiabatic dynamics using a mixed wave-function representation. The Journal of Chemical Physics. 123: 174108. PMID 16375518 DOI: 10.1063/1.2099547  0.474
2005 Rassolov VA, Garashchuk S. Semiclassical nonadiabatic dynamics with quantum trajectories Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.032511  0.532
2004 Garashchuk S, Rassolov VA. Modified quantum trajectory dynamics using a mixed wave function representation. The Journal of Chemical Physics. 121: 8711-5. PMID 15527334 DOI: 10.1063/1.1804177  0.461
2004 Garashchuk S, Rassolov VA. Energy conserving approximations to the quantum potential: dynamics with linearized quantum force. The Journal of Chemical Physics. 120: 1181-90. PMID 15268241 DOI: 10.1063/1.1633263  0.622
2004 Rassolov VA, Xu F, Garashchuk S. Geminal model chemistry II. Perturbative corrections. The Journal of Chemical Physics. 120: 10385-94. PMID 15268066 DOI: 10.1063/1.1738110  0.312
2004 Rassolov VA, Garashchuk S. Bohmian dynamics on subspaces using linearized quantum force. The Journal of Chemical Physics. 120: 6815-25. PMID 15267580 DOI: 10.1063/1.1669385  0.624
2004 Garashchuk S, Rassolov VA. Applicability criterion for semiclassical bohmian dynamics International Journal of Quantum Chemistry. 100: 1057-1064. DOI: 10.1002/Qua.20169  0.399
2003 Garashchuk S, Rassolov VA. Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator Journal of Chemical Physics. 118: 2482-2490. DOI: 10.1063/1.1535421  0.632
2003 Garashchuk S, Rassolov VA. Quantum dynamics with Bohmian trajectories: Energy conserving approximation to the quantum potential Chemical Physics Letters. 376: 358-363. DOI: 10.1016/S0009-2614(03)01008-X  0.578
2002 Garashchuk S, Rassolov VA. Semiclassical dynamics based on quantum trajectories Chemical Physics Letters. 364: 562-567. DOI: 10.1016/S0009-2614(02)01378-7  0.593
2001 Garashchuk S, Light JC. Quasirandom distributed Gaussian bases for bound problems Journal of Chemical Physics. 114: 3929-3939. DOI: 10.1063/1.1348022  0.329
2001 Garashchuk S, Light JC. Semiclassical application of the Moller operators in reactive scattering Journal of Chemical Physics. 114: 1060-1064. DOI: 10.1063/1.1333408  0.321
2000 Tannor DJ, Garashchuk S. Semiclassical calculation of chemical reaction dynamics via wavepacket correlation functions. Annual Review of Physical Chemistry. 51: 553-600. PMID 11031293 DOI: 10.1146/Annurev.Physchem.51.1.553  0.509
2000 Garashchuk S, Light JC. Simplified calculation of the stability matrix for semiclassical propagation Journal of Chemical Physics. 113: 9390-9392. DOI: 10.1063/1.1321032  0.317
1999 Garashchuk S, Tannor DJ. Cumulative reaction probability in terms of reactant-product wave packet correlation functions Journal of Chemical Physics. 110: 2761-2770. DOI: 10.1063/1.477919  0.362
1999 Garashchuk S, Tannor DJ. Semiclassical calculation of cumulative reaction probabilities Physical Chemistry Chemical Physics. 1: 1081-1090. DOI: 10.1039/A808881K  0.472
1998 Garashchuk S, Tannor DJ. Correlation function formulation for the state selected total reaction probability Journal of Chemical Physics. 109: 3028-3036. DOI: 10.1063/1.476895  0.438
1997 Garashchuk S, Grossmann F, Tannor D. Semiclassical approach to the hydrogen-exchange reaction: Reactive and transition-state dynamics Journal of the Chemical Society - Faraday Transactions. 93: 781-789. DOI: 10.1039/A607595I  0.39
1996 Garashchuk S, Tannor DJ. Calculation of autocorrelation functions using the Wigner representation of quantum mechanics Chemical Physics Letters. 263: 324-330. DOI: 10.1016/S0009-2614(96)01183-9  0.418
1996 Garashchuk S, Tannor D. Wave packet correlation function approach to H2(v)+H→H+H2(v′): Semiclassical implementation Chemical Physics Letters. 262: 477-485. DOI: 10.1016/0009-2614(96)01111-6  0.345
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