437 citations
- University of CyprusCY163 papers
- Deutsches Elektronen-Synchrotron DESYDE82 papers
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13 papers · 1 filter
Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
Joaquin Espinosa-Garcia, Somnath Bhowmick
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within…
Experimental and theoretical studies of the gas-phase reactions of O(D) with HO and DO at low temperature
Kevin Hickson, Somnath Bhowmick, Yury Suleimanov +2
Here we report the results of an experimental and theoretical study of the gas-phase reactions between O(D) and HO and O(D) and DO at room temperature and below. On…
Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are…
Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for Gas-Phase Barrierless Reactions: Application to S + H2
Ivan S. Novikov, Alexander V. Shapeev, Yury V. Suleimanov
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this…
The low temperature D + H HD + H reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study
Somnath Bhowmick, Duncan Bossion, Yohann Scribano +1
The reaction between D and H plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\til…
Automated Calculation of Thermal Rate Coefficients using Ring Polymer Molecular Dynamics and Machine-Learning Interatomic Potentials with Active Learning
Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev
We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynami…