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My Chem/Biochem

Sophya Garashchuk Group Site

Publications

Selected Publications

  • Lei Wang, Jacek Jakowski, Sophya Garashchuk, and Bobby G. Sumpter. Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections. J. Chem. Theory Comput., 2016, 12 (9), pp 4487–4500
    DOI: 10.1021/acs.jctc.6b00126.
  • Gu, B.; Hinde, R. J.; Rassolov, V. A.; Garashcuk, S. Estimation of the Ground State Energy of an Atomic Solid by Employing Quantum Trajectory Dynamics with Friction.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2015, 11,2891-2899
    DOI: 10.1021/ct501176m.
  • Mazzuca, J. W.; 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 2014, 613, 104 - 109,
    DOI: 10.1016/j.cplett.2014.08.006.
  • Garashchuk, S.; Jakowski, J.; Wang, L.; Sumpter, B. G. Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials. Journal Of Chemical Theory And Computation 2013, 9, 5221 - 5235,
    DOI: 10.1021/ct4006147.
  • Garashchuk, S.; Vazhappilly, T. Multidimensional Quantum Trajectory Dynamics in Imaginary Time with Approximate Quantum Potential. Journal of Physical Chemical C 2010, 114, 20595 - 20602, DOI: 10.1021/jp1050244.

ORCID provides a complete list of Professor Garashchuk's publications.


Our Research in Books 

  • Quantum Trajectories, edited by Pratim Kumar Chattaraj (2010, CRC Press) ISBN 9781439825617 - CAT# K11224

  • Semiclassical Bohmian Dynamics, Sophya Garashchuk, Vitaly Rassolov and Oleg Prezhdo in Reviews in Computational Chemistry,  Volume 27 edited by Kenny B. Lipkowitz, Published Online: 23 SEP 2010 DOI: 10.1002/9780470890905.ch6

  • Quantum Dynamics with Trajectories, Introduction to Quantum Hydrodynamics, Robert E. Wyatt (2005, Springer)
    ISBN 978-0-387-28145-2

  • Introduction to Quantum Mechanics: A Time-Dependent Perspective, David J. Tannor (2007, University Science Books) ISBN-10: 1891389238










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