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1

Theoretical study of the molecular mechanism of the Li(2S1/2)+N2O(X1Σ+) reaction

Oksana Tishchenko, Eugene S Kryachko, Christian Vinckier, Minh Tho Nguyen

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 532 KB

english, 2002

2

Low energy barriers of H-atom abstraction from phenols

Oksana Tishchenko, Eugene S Kryachko, Minh Tho Nguyen

Journal:

Journal of Molecular Structure

Year:

2002

Language:

english

File:

PDF, 318 KB

english, 2002

3

Theoretical vibrational analysis of monohalogenated phenols

Oksana Tishchenko, Eugene S. Kryachko, Minh Tho Nguyen

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 180 KB

english, 2002

4

Mechanism of the oxidation reaction of Cu with N2O via nonadiabatic electron transfer

Eugene S. Kryachko, Oksana Tishchenko, Minh Tho Nguyen

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 203 KB

english, 2002

5

Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 533 KB

english, 2013

6

Benchmark Ab Initio Calculations of the Barrier Height and Transition-State Geometry for Hydrogen Abstraction from a Phenolic Antioxidant by a Peroxy Radical and Its Use to Assess the Performance of Density Functionals

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 475 KB

english, 2012

7

Reactions of Hydrogen Atom with Hydrogen Peroxide

Ellingson, Benjamin A., Theis, Daniel P., Tishchenko, Oksana, Zheng, Jingjing, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 209 KB

english, 2007

8

A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals

Tishchenko, Oksana, Truhlar, Donald G., Ceulemans, Arnout, Nguyen, Minh Tho

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 765 KB

english, 2008

9

SPIE Proceedings [SPIE Aerospace/Defense Sensing and Controls - Orlando, FL (Monday 13 April 1998)] Passive Millimeter-Wave Imaging Technology II - Optimization of radiovision systems in millimeter-wave range

Pirogov, Yuri A., Attia, Magdy F., Blankson, Isaiah M., Gladun, Valeri V., Papanicolopoulos, C. D., Tishchenko, Dmitri A., Terentiev, Evgeni N., Tarasova, Oksana A., Smith, Roger M.

Year:

1998

Language:

english

File:

PDF, 1.55 MB

english, 1998

10

Protonation of Gaseous Halogenated Phenols and Anisoles and Its Interpretation Using DFT-Based Local Reactivity Indices

Tishchenko, Oksana, Pham-Tran, Nguyen-Nguyen, Kryachko, Eugene S., Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

11

Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 140 KB

english, 2007

12

Multireference Model Chemistries for Thermochemical Kinetics

Tishchenko, Oksana, Zheng, Jingjing, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 145 KB

english, 2008

13

Non-Hermitian Multiconfiguration Molecular Mechanics

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 188 KB

english, 2009

14

Optimizing the Performance of the Multiconfiguration Molecular Mechanics Method

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 163 KB

english, 2006

15

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

Zhao, Yan, Tishchenko, Oksana, Gour, Jeffrey R., Li, Wei, Lutz, Jesse J., Piecuch, Piotr, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 133 KB

english, 2009

16

How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?

Zhao, Yan, Tishchenko, Oksana, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 103 KB

english, 2005

17

Oxidation of Alkali-Metal Atoms with Nitrous Oxide: Molecular Mechanisms from First Principles Calculations

Tishchenko, Oksana, Vinckier, Christian, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 151 KB

english, 2004

18

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations

Lin, Hai, Zhao, Yan, Tishchenko, Oksana, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 181 KB

english, 2006

19

Theoretical Study on the Group 2 Atoms + N 2 O Reactions

Tishchenko, Oksana, Vinckier, Christian, Ceulemans, Arnout, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

20

Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function

SILVI, BERNARD, KRYACHKO, EUGENE S., TISHCHENKO, OKSANA, FUSTER, FRANCK, NGUYEN, MINH THO

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 3.91 MB

english, 2002

21

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 524 KB

english, 2010

22

Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state

Tishchenko, Oksana, Ilieva, Sonia, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 629 KB

english, 2010

23

Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

Tishchenko, Oksana, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 639 KB

english, 2009

24

Metal-organic charge transfer can produce biradical states and is mediated by conical intersections

Oksana Tishchenko, Ruifang Li, Donald G. Truhlar and Nicholas J. Turro

Journal:

Proceedings of the National Academy of Sciences

Year:

2010

Language:

english

File:

PDF, 1.79 MB

english, 2010