37 citations · 88 across the 8 of their papers we have counts for
5 papers · 1 filter
Mixed Quantum/Classical Theory (MQCT) Approach to the Dynamics of Molecule-Molecule Collisions in Complex Systems
Carolin Joy, Bikramaditya Mandal, Dulat Bostan +2
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in co…
Improved temperature dependence of rate coefficients for rotational state-to-state transitions in HO + HO collisions
Bikramaditya Mandal, Dmitri Babikov
Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in HO + HO collisions. The database includes 2…
Mixed Quantum/Classical Theory for Rotational Energy Exchange in Symmetric-Top-Rotor + Linear-Rotor Collisions and a Case Study of System
Carolin Joy, Bikramaditya Mandal, Dulat Bostan +1
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \…
Molecular Dynamics on Quantum Annealers
Igor Gayday, Dmitri Babikov, Alexander Teplukhin +5
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential…
On the role of rotation-vibration coupling in the spectra of ozone isotopomers
Igor Gayday, Alexander Teplukhin, Brian K. Kendrick +1
A theoretical framework and computer code are developed for accurate calculations of coupled rotational-vibrational states in triatomic molecules using hyper-spherical coordinates…