MIT

Biblio Author: Yury V. Suleimanov

2018
2018

Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

Journal of the American Chemical Society

140

1035-1048
2014
2014

Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped Pulse Rotational Spectroscopy and Kinetic Modeling

Journal of Physical Chemistry Letters

5

3641-3648
2014
2014

Stress Test for Quantum Dynamics Approximations: Deep Tunnelling in the Muonium Exchange Reaction D+HMu = H + DMu

Journal of Physical Chemistry Letters

5

4219-4224
2014
2014

Ring Polymer Molecular Dynamics: Rate Coefficient Calculations for Energetically Symmetric (Near Thermoneutral) Insertion Reactions X+ H2 = XH + H (X=C(1D),S(1D))

Journal of Chemical Physics

141

3
2015
- Yury V. Suleimanov
- William H. Green
2015

Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods�

Journal of Chemical Theory & Computation

11

4248
2013
2013

Rate coefficients and kinetic isotope effects of the X + CH4 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

Journal of Chemical Physics

138
2013
2013

Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 CH3 + H2O

J. Chem. Phys.

138

221103
2014
2014

Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 –> HCl + CH3 from Ring Polymer Molecular Dynamics

Journal of Physical Chemistry A

118

1989-1996
2014
2014

Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects and Quantum Mechanical Tunneling

Journal of Physical Chemistry A

118

3243
2013
2013

RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics

Computer Physics Communications

184

833-840