227 citations · 514 across the 14 of their papers we have counts for
14 papers
Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr Br + HO reaction
Ivan S. Novikov, Edgar M. Makarov, Alexander V. Shapeev +1
We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning…
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…
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…
An experimental and theoretical investigation of the C(1D) + D2 reaction
Kevin M. Hickson, Yury V. Suleimanov
In a previous joint experimental and theoretical study of the barrierless chemical reaction C(1D) + H2 at low temperatures (300-50 K) [K. M. Hickson, J.-C. Loison, H. Guo, Y. V. Su…
Thermal Rate Coefficients for the Astrochemical Process C + CH C + H by Ring Polymer Molecular Dynamics
Sergio Rampino, Yury V. Suleimanov
Thermal rate coefficients for the astrochemical reaction C + CH C + H were computed in the temperature range 20-300 K by using novel rate theory based on ring polym…
Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
Timothy J. H. Hele, Yury V. Suleimanov
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-tim…
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
Yury V. Suleimanov, William H. Green
We present a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation single- and double-ended transition-state optimizatio…
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…
Efficient method for quantum calculations of molecule - molecule scattering properties in a magnetic field
Y. V. Suleimanov, T. V. Tscherbul, R. V. Krems
We show that the cross sections for molecule - molecule collisions in the presence of an external field can be computed efficiently using a total angular momentum basis, defined ei…
Magnetic field modification of ultracold molecule-molecule collisions
T. V. Tscherbul, Yu. V. Suleimanov, V. Aquilanti +1
We present an accurate quantum mechanical study of molecule-molecule collisions in the presence of a magnetic field. The work focusses on the analysis of elastic scattering and spi…