| 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), 2011 | 205 | 2011 |
| 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 | 161 | 2015 |
| Bimolecular reaction rates from ring polymer molecular dynamics R Collepardo-Guevara, YV Suleimanov, DE Manolopoulos The Journal of chemical physics 130 (17), 2009 | 158 | 2009 |
| 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 | 142 | 2016 |
| RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics YV Suleimanov, JW Allen, WH Green Computer Physics Communications 184, 833–840, 2013 | 124 | 2013 |
| Chemical reaction rates from ring polymer molecular dynamics: zero point energy conservation in Mu+ H2→ MuH+ H RP de Tudela, FJ Aoiz, YV Suleimanov, DE Manolopoulos The journal of physical chemistry letters 3 (4), 493-497, 2012 | 104 | 2012 |
| Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods CA Grambow, A Jamal, YP Li, WH Green, J Zádor, YV Suleimanov Journal of the American Chemical Society 140 (3), 1035-1048, 2018 | 103 | 2018 |
| 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 | 94 | 2013 |
| 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 | 93 | 2012 |
| Magnetic field modification of ultracold molecule–molecule collisions TV Tscherbul, YV Suleimanov, V Aquilanti, RV Krems New Journal of Physics 11 (5), 055021, 2009 | 93 | 2009 |
| Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH+ CH4→ CH3+ H2O JW Allen, WH Green, Y Li, H Guo, YV Suleimanov The Journal of Chemical Physics 138 (22), 2013 | 87 | 2013 |
| 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), 2013 | 85 | 2013 |
| 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 | 81 | 2013 |
| 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 | 77 | 2015 |
| 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 Saez Rabanos, ... The Journal of Physical Chemistry Letters 5 (23), 4219-4224, 2014 | 74 | 2014 |
| 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 | 69 | 2012 |
| 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 | 62 | 2014 |
| 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 | 59 | 2014 |
| 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 | 58 | 2014 |
| Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X+ H2)→ HX+ H (X= C (1D), S (1D)) YV Suleimanov, WJ Kong, H Guo, WH Green The Journal of chemical physics 141 (24), 2014 | 53 | 2014 |
William H. GreenHoyt C. Hottel Professor of Chemical Engineering, MIT在 mit.edu 的电子邮件经过验证
