3 papers
physics.chem-ph2025
XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics
Ivan V. Dudakov, Pavel M. Radzikovitsky, Dmitry S. Popov +5
A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Mach…
physics.chem-ph2025
Machine Learning Photodynamics Unveils a Controlled H Loss Channel in Methaniminium Cation
Daniil N. Chistikov, Pavel M. Radzikovitsky, Dmitry S. Popov +4
The methaniminium cation, CHNH, plays an important role in Titan's N--CH atmospheric chemistry. As the simplest protonated Schiff base (PSB), it also serves as a…
physics.chem-ph2025
The Use of Wigner Expansion and Path Integral Method for Quantum Correction of the Low-Order Spectral Moments and Collision-Induced Absorption Profiles
Daniil N. Chistikov, Artem A. Finenko
This study aims at examination of the lower-order spectral moments in collision-induced absorption (CIA), taking the translational He-Ar band as an example. General quantum correct…