Sophya Garashchuk : rechercher sur Z-Library

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1

Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems

Garashchuk, Sophya, Rassolov, Vitaly A.

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 136 KB

english, 2008

2

Computational complexity in quantum chemistry

Vitaly A. Rassolov, Sophya Garashchuk

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 148 KB

english, 2008

3

Calculation of reaction rate constants using approximate evolution of quantum trajectories in imaginary and real time

Sophya Garashchuk

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 628 KB

english, 2010

4

Description of metals based on localized electrons

Vitaly A. Rassolov, Sophya V. Garashchuk, Mark A. Ratner

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 117 KB

english, 2002

5

The energy-conserving dynamics of quantum-classical systems based on quantum trajectories

Garashchuk, Sophya, Volkov, Mikhail V.

Journal:

Molecular Physics

Année:

2012

Langue:

english

Fichier:

PDF, 629 KB

english, 2012

6

Quasirandom distributed Gaussian bases for bound problems

Garashchuk, Sophya, Light, John C.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 563 KB

english, 2001

7

Dynamics in the quantum/classical limit based on selective use of the quantum potential

Garashchuk, Sophya, Dell’Angelo, David, Rassolov, Vitaly A.

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 815 KB

english, 2014

8

Wave packet correlation function approach to H2(ν)+H→H+H2(ν′): semiclassical implementation

Sophya Garashchuk, David Tannor

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 639 KB

english, 1996

9

Semiclassical nonadiabatic dynamics of NaFH with quantum trajectories

Sophya Garashchuk, Vitaly A. Rassolov

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 364 KB

english, 2007

10

Semiclassical dynamics based on quantum trajectories

Sophya Garashchuk, Vitaly A. Rassolov

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 109 KB

english, 2002

11

Quantum dynamics with Bohmian trajectories: energy conserving approximation to the quantum potential

Sophya Garashchuk, Vitaly A. Rassolov

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 190 KB

english, 2003

12

Calculation of autocorrelation functions using the Wigner representation of quantum mechanics

Sophya Garashchuk, David J. Tannor

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 468 KB

english, 1996

13

Applicability criterion for semiclassical Bohmian dynamics

Sophya Garashchuk, Vitaly A. Rassolov

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 127 KB

english, 2004

14

Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates

Sophya Garashchuk

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2012

Langue:

english

Fichier:

PDF, 644 KB

english, 2012

15

The diagonal Born–Oppenheimer correction to molecular dynamical properties

Sophya Garashchuk, John C. Light, Vitaly A. Rassolov

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 115 KB

english, 2001

16

Wavepacket approach to the cumulative reaction probability within the flux operator formalism

Garashchuk, Sophya, Vazhappilly, Tijo

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 442 KB

english, 2009

17

Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics

James Mazzuca, Sophya Garashchuk, Jacek Jakowski

Journal:

Chemical Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 594 KB

english, 2012

18

Incorporation of quantum effects for selected degrees of freedom into the trajectory-based dynamics using spatial domains

Garashchuk, Sophya, Volkov, Mikhail V.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.74 MB

english, 2012

19

S EMICLASSICAL C ALCULATION OF C HEMICAL R EACTION D YNAMICS VIA W AVEPACKET C ORRELATION F UNCTIONS

Tannor, David J., Garashchuk, Sophya

Journal:

Annual Review of Physical Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 503 KB

english, 2000

20

Analytical potential energy surface for O+C2H2 system

Garashchuk, Sophya, Rassolov, Vitaly A., Braams, Bastiaan J.

Journal:

Chemical Physics Letters

Année:

2013

Langue:

english

Fichier:

PDF, 444 KB

english, 2013

21

Quantum Trajectory Dynamics in Arbitrary Coordinates †

Rassolov, Vitaly A., Garashchuk, Sophya, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 102 KB

english, 2006

22

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

Garashchuk, Sophya, Jakowski, Jacek, Wang, Lei, Sumpter, Bobby G.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.68 MB

english, 2013

23

Adsorption of a Hydrogen Atom on a Graphene Flake Examined with Quantum Trajectory/Electronic Structure Dynamics

Wang, Lei, Jakowski, Jacek, Garashchuk, Sophya

Journal:

The Journal of Physical Chemistry C

Année:

2014

Langue:

english

Fichier:

PDF, 2.28 MB

english, 2014

24

Multidimensional Quantum Trajectory Dynamics in Imaginary Time with Approximate Quantum Potential †

Garashchuk, Sophya, Vazhappilly, Tijo

Journal:

The Journal of Physical Chemistry C

Année:

2010

Langue:

english

Fichier:

PDF, 595 KB

english, 2010

25

Electronic Population Inversion in HCCO/DCCO Products from Hyperthermal Collisions of O( 3 P) with HCCH/DCCD

Lahankar, Sridhar A., Zhang, Jianming, Garashchuk, Sophya, Schatz, George C., Minton, Timothy K.

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2013

26

The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics

Mazzuca, James W., Garashchuk, Sophya, Jakowski, Jacek

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 628 KB

english, 2014

27

Crossed-Beams and Theoretical Studies of Hyperthermal Reactions of O( 3 P) with HCl †

Zhang, Jianming, Brunsvold, Amy L., Upadhyaya, Hari P., Minton, Timothy K., Camden, Jon P., Garashchuk, Sophya, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 4.15 MB

english, 2010

28

Stabilization of Quantum Energy Flows within the Approximate Quantum Trajectory Approach †

Garashchuk, Sophya, Rassolov, Vitaly

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 131 KB

english, 2007

29

[ACM Press the 2014 Annual Conference - Atlanta, GA, USA (2014.07.13-2014.07.18)] Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment - XSEDE '14 - The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular Dynamics

Wang, Lei, Mazzuca, James W., Garashchuk, Sophya, Jakowski, Jacek

Année:

2014

Langue:

english

Fichier:

PDF, 939 KB

english, 2014

30

Semiclassical approach to the hydrogen-exchange reaction Reactive and transition-state dynamics

Garashchuk, Sophya, Grossmann, Frank, Tannor, David

Journal:

Journal of the Chemical Society Faraday Transactions

Année:

1997

Langue:

english

Fichier:

PDF, 444 KB

english, 1997

31

Semiclassical calculation of cumulative reaction probabilities

Garashchuk, Sophya, Tannor, David J.

Journal:

Physical Chemistry Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 197 KB

english, 1999

32

Geminal model chemistry II. Perturbative corrections

Rassolov, Vitaly A., Xu, Feng, Garashchuk, Sophya

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 346 KB

english, 2004

33

Semiclassical nonadiabatic dynamics using a mixed wave-function representation

Garashchuk, Sophya, Rassolov, Vitaly A., Schatz, George C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 381 KB

english, 2005

34

Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential

Garashchuk, Sophya

Journal:

The Journal of Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.95 MB

english, 2010

35

Modified quantum trajectory dynamics using a mixed wave function representation

Garashchuk, Sophya, Rassolov, Vitaly A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 316 KB

english, 2004

36

Cumulative reaction probability in terms of reactant-product wave packet correlation functions

Garashchuk, Sophya, Tannor, David J.

Journal:

The Journal of Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 437 KB

english, 1999

37

Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator

Garashchuk, Sophya, Rassolov, Vitaly A.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 362 KB

english, 2003

38

Semiclassical nonadiabatic dynamics with quantum trajectories

Rassolov, Vitaly A., Garashchuk, Sophya

Journal:

Physical Review A

Année:

2005

Langue:

english

Fichier:

PDF, 113 KB

english, 2005

39

Bohmian dynamics on subspaces using linearized quantum force

Rassolov, Vitaly A., Garashchuk, Sophya

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 399 KB

english, 2004

40

Approximate quantum trajectory dynamics for reactive processes in condensed phase

Garashchuk, Sophya, Jakowski, Jacek, Rassolov, Vitaly A.

Journal:

Molecular Simulation

Année:

2015

Langue:

english

Fichier:

PDF, 784 KB

english, 2015

41

Semiclassical application of the Mo̸ller operators in reactive scattering

Garashchuk, Sophya, Light, John C.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 307 KB

english, 2001

42

Correlation function formulation for the state selected total reaction probability

Garashchuk, Sophya, Tannor, David J.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 433 KB

english, 1998

43

Energy conserving approximations to the quantum potential: Dynamics with linearized quantum force

Garashchuk, Sophya, Rassolov, Vitaly A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 388 KB

english, 2004

44

Simplified calculation of the stability matrix for semiclassical propagation

Garashchuk, Sophya, Light, John C.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 280 KB

english, 2000

45

Efficient quantum trajectory representation of wavefunctions evolving in imaginary time

Garashchuk, Sophya, Mazzuca, James, Vazhappilly, Tijo

Journal:

The Journal of Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 640 KB

english, 2011

46

Estimation of the Ground State Energy of an Atomic Solid by Employing Quantum Trajectory Dynamics with Friction

Gu, Bing, Hinde, Robert J., Rassolov, Vitaly A., Garashchuk, Sophya

Journal:

Journal of Chemical Theory and Computation

Année:

2015

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2015

47

Computation of correlation functions and wave function projections in the context of quantum trajectory dynamics

Garashchuk, Sophya

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 486 KB

english, 2007

48

The Schrödinger equation with friction from the quantum trajectory perspective

Garashchuk, Sophya, Dixit, Vaibhav, Gu, Bing, Mazzuca, James

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 612 KB

english, 2013

49

Semiclassical nonadiabatic dynamics based on quantum trajectories for the O([sup 3]P,[sup 1]D)+H[sub 2] system

Garashchuk, Sophya, Rassolov, Vitaly A., Schatz, George C.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 477 KB

english, 2006

50

Determination of the collective modes from the quantum-mechanical time-correlation functions

Gu, Bing, Garashchuk, Sophya

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2015

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2015