9 citations · 19 across the 7 of their papers we have counts for
8 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Dissociation of hydrofluorocarbon molecules after electron impact in plasma
Dmitry V. Makhov, Gregory Armstrong, Hsiao-Han Chuang +6
The process of dissociation for two hydrofluorocarbon molecules in low triplet states excited by electron impact in plasma is investigated by ab initio Molecular Dynamics (AIMD). T…
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
Dmitry V. Makhov, Adam Kirrander, Dmitrii V. Shalashilin
We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into electronic state, which are based on the non-adiabatic dynami…
Electronic energies from coupled fermionic 'Zombie' states imaginary time evolution
Oliver A. Bramley, Timothy J. H. Hele, Dmitrii V. Shalashilin
Zombie States are a recently introduced formalism to describe coupled coherent Fermionic states which address the Fermionic sign problem in a computationally tractable manner. Prev…
ChemDyME: Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations
Robin J. Shannon, Emilio Martinez Nunez, Dmitrii V. Shalashilin +1
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become…
Simulation of the Quantum Dynamics of Indistinguishable Bosons with the Coupled Coherent States Method
James A. Green, Dmitrii V. Shalashilin
Computer simulations of many-body quantum dynamics of indistinguishable particles is a challenging task for computational physics. In this paper we demonstrate that the method of c…
Modelling of quantum information processing with Ehrenfest guided tra jectories: a case study
Sai-Yun Ye, Dmitrii Shalashilin, Alessio Serafini
We apply a numerical method based on multi-configurational Ehrenfest tra jectories, and demonstrate converged results for the Choi fidelity of an entangling quantum gate between tw…
Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: Kinetics and product distributions
Wilmer Arbelo-González, Maykel L. González-Martínez, Stewart K. Reed +2
The vibrational predissociation of the Ne2Br2(B) van der Waals complex has been investigated using the quasi-classical trajectory method (QCT), in the range of vibrational levels v…