Y. V. Suleimanov

activity

20082022

most citedAutomated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods

227 citations · 514 across the 14 of their papers we have counts for

collaborators

Showing 2018Show all

2 papers · 1 filter

physics.chem-ph2018★ 16 cited

The low temperature D $^{+}$ + H $_{2}$ $\to$ 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 $_{2}$ plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\til…

physics.chem-ph2018★ 47 cited

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…

The low temperature D+ + H2​ → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

Automated Calculation of Thermal Rate Coefficients using Ring Polymer Molecular Dynamics and Machine-Learning Interatomic Potentials with Active Learning

The low temperature D $^{+}$ + H $_{2}$ $\to$ HD + H $^{+}$ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study