Yury Suleimanov
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Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3
YV Suleimanov, R Collepardo-Guevara, DE Manolopoulos
The Journal of chemical physics 134 (4), 044131, 2011
1562011
Bimolecular reaction rates from ring polymer molecular dynamics
R Collepardo-Guevara, YV Suleimanov, DE Manolopoulos
The Journal of chemical physics 130 (17), 174713, 2009
1232009
Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H
R Perez de Tudela, FJ Aoiz, YV Suleimanov, DE Manolopoulos
The journal of physical chemistry letters 3 (4), 493-497, 2012
1052012
RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
YV Suleimanov, JW Allen, WH Green
Computer Physics Communications 184, 833–840, 2013
872013
Chemical reaction rate coefficients from ring polymer molecular dynamics: Theory and practical applications
YV Suleimanov, FJ Aoiz, H Guo
The Journal of Physical Chemistry A 120 (43), 8488-8502, 2016
842016
Automated discovery of elementary chemical reaction steps using freezing string and Berny optimization methods
YV Suleimanov, WH Green
Journal of chemical theory and computation 11 (9), 4248-4259, 2015
782015
Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
Y Li, YV Suleimanov, J Li, WH Green, H Guo
The Journal of chemical physics 138 (9), 094307, 2013
742013
Magnetic field modification of ultracold molecule–molecule collisions
TV Tscherbul, YV Suleimanov, V Aquilanti, RV Krems
New Journal of Physics 11 (5), 055021, 2009
722009
A ring polymer molecular dynamics study of the isotopologues of the H+ H 2 reaction
YV Suleimanov, RP de Tudela, PG Jambrina, JF Castillo, ...
Physical Chemistry Chemical Physics 15 (10), 3655-3665, 2013
682013
Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H …
JW Allen, WH Green, Y Li, H Guo, YV Suleimanov
The Journal of chemical physics 138 (22), 221103, 2013
672013
Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects
Y Li, YV Suleimanov, M Yang, WH Green, H Guo
The journal of physical chemistry letters 4 (1), 48-52, 2013
672013
Surface diffusion of hydrogen on Ni (100) from ring polymer molecular dynamics
YV Suleimanov
The Journal of Physical Chemistry C 116 (20), 11141-11153, 2012
612012
Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C(1D) + H2 Reaction
KM Hickson, JC Loison, H Guo, YV Suleimanov
The journal of physical chemistry letters 6 (21), 4194-4199, 2015
582015
Stress test for quantum dynamics approximations: Deep tunneling in the Muonium exchange reaction D+ HMu→ DMu+ H
R Pérez de Tudela, YV Suleimanov, JO Richardson, V Sáez Rábanos, ...
The journal of physical chemistry letters 5 (23), 4219-4224, 2014
552014
Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics
Y Li, YV Suleimanov, WH Green, H Guo
The Journal of Physical Chemistry A 118 (11), 1989-1996, 2014
512014
Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods
CA Grambow, A Jamal, YP Li, WH Green, J Zador, YV Suleimanov
Journal of the American Chemical Society 140 (3), 1035-1048, 2018
472018
Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical …
E Gonzalez-Lavado, JC Corchado, YV Suleimanov, WH Green, ...
The Journal of Physical Chemistry A 118 (18), 3243-3252, 2014
442014
Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X+ H2→ HX+ H (X= N, O)
Y Li, YV Suleimanov, H Guo
The Journal of Physical Chemistry Letters 5, 700–705, 2014
382014
Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X+ H2)→ HX+ H (X= C (1 D), S (1 D))
YV Suleimanov, WJ Kong, H Guo, WH Green
The Journal of chemical physics 141 (24), 244103, 2014
372014
Theoretical Kinetics Study of the F (2P)+ NH3 Hydrogen Abstraction Reaction
J Espinosa-Garcia, A Fernandez-Ramos, YV Suleimanov, JC Corchado
The Journal of Physical Chemistry A 118 (3), 554–560, 2014
362014
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