| Year |
Citation |
Score |
| 2023 |
Garashchuk S, Stetzler J, Rassolov V. Factorized Electron-Nuclear Dynamics with an Effective Complex Potential. Journal of Chemical Theory and Computation. PMID 36795898 DOI: 10.1021/acs.jctc.2c01019 |
0.325 |
|
| 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 |
0.308 |
|
| 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 |
0.598 |
|
| 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 |
0.543 |
|
| 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 |
0.65 |
|
| 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 |
0.66 |
|
| 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 |
0.304 |
|
| 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 |
0.654 |
|
| 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 |
0.477 |
|
| 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 |
0.462 |
|
| 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 |
0.48 |
|
| 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 |
0.36 |
|
| 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 |
0.527 |
|
| 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 |
0.63 |
|
| 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 |
0.599 |
|
| 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 |
0.63 |
|
| 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 |
0.662 |
|
| 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 |
0.608 |
|
| 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 |
0.43 |
|
| 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 |
0.647 |
|
| 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 |
0.468 |
|
| 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 |
0.776 |
|
| 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 |
0.553 |
|
| 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 |
0.743 |
|
| 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 |
0.657 |
|
| 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 |
0.768 |
|
| 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 |
0.556 |
|
| 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 |
0.427 |
|
| 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 |
0.56 |
|
| 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 |
0.771 |
|
| 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 |
0.592 |
|
| 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 |
0.77 |
|
| 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 |
0.503 |
|
| 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 |
0.663 |
|
| 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 |
0.535 |
|
| 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 |
0.577 |
|
| 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 |
0.609 |
|
| 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 |
0.53 |
|
| 2008 |
Rassolov VA, Garashchuk S. Computational complexity in quantum chemistry Chemical Physics Letters. 464: 262-264. DOI: 10.1016/J.Cplett.2008.09.026 |
0.507 |
|
| 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 |
0.591 |
|
| 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 |
0.549 |
|
| 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 |
0.556 |
|
| 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+ |
0.572 |
|
| 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 |
0.473 |
|
| 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 |
0.53 |
|
| 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 |
0.46 |
|
| 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 |
0.62 |
|
| 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 |
0.622 |
|
| 2004 |
Garashchuk S, Rassolov VA. Applicability criterion for semiclassical bohmian dynamics International Journal of Quantum Chemistry. 100: 1057-1064. DOI: 10.1002/Qua.20169 |
0.398 |
|
| 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 |
0.629 |
|
| 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 |
0.575 |
|
| 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 |
0.589 |
|
| 2001 |
Garashchuk S, Light JC. Quasirandom distributed Gaussian bases for bound problems Journal of Chemical Physics. 114: 3929-3939. DOI: 10.1063/1.1348022 |
0.33 |
|
| 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 |
0.508 |
|
| 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 |
0.318 |
|
| 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 |
0.389 |
|
| 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 |
0.416 |
|
| 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 |
0.346 |
|
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