6 papers
Isotopic Separation of Helium through Nanoporous Graphene Membranes: A Ring Polymer Molecular Dynamics Study
Somnath Bhowmick, Marta I. Hernández, José Campos-Martínez +1
Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membrane…
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…
Recrossing and tunnelling in the kinetics study of the OH + CH4 -> H2O + CH3 reaction
Yury V. Suleimanov, Joaquin Espinosa-Garcia
Thermal rate constants and several kinetic isotope effects were evaluated for the OH + CH4 hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular dynam…