Advances in non-equilibrium plasma kinetics: a theoretical and experimental review
Numerous applications have required the study of CO 2 plasmas since the 1960s, from CO 2
lasers to spacecraft heat shields. However, in recent years, intense research activities on the …
lasers to spacecraft heat shields. However, in recent years, intense research activities on the …
Exploring potential energy surfaces for chemical reactions: an overview of some practical methods
HB Schlegel - Journal of computational chemistry, 2003 - Wiley Online Library
Potential energy surfaces form a central concept in the application of electronic structure
methods to the study of molecular structures, properties, and reactivities. Recent advances …
methods to the study of molecular structures, properties, and reactivities. Recent advances …
Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection
S Gozem, F Melaccio, A Valentini… - Journal of chemical …, 2014 - ACS Publications
We report and characterize ground-state and excited-state potential energy profiles using a
variety of electronic structure methods along a loop lying on the branching plane associated …
variety of electronic structure methods along a loop lying on the branching plane associated …
[HTML][HTML] Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
Modeling dynamical effects in chemical reactions typically requires ab initio molecular
dynamics (AIMD) simulations due to the breakdown of transition state theory (TST). Reactive …
dynamics (AIMD) simulations due to the breakdown of transition state theory (TST). Reactive …
Dynamics, transition states, and timing of bond formation in Diels–Alder reactions
K Black, P Liu, L Xu, C Doubleday… - Proceedings of the …, 2012 - National Acad Sciences
The time-resolved mechanisms for eight Diels–Alder reactions have been studied by
quasiclassical trajectories at 298 K, with energies and derivatives computed by UB3LYP/6 …
quasiclassical trajectories at 298 K, with energies and derivatives computed by UB3LYP/6 …
Hydrogen atom collisions with a semiconductor efficiently promote electrons to the conduction band
K Krüger, Y Wang, S Tödter, F Debbeler… - Nature Chemistry, 2023 - nature.com
Abstract The Born–Oppenheimer approximation is the keystone of modern computational
chemistry and there is wide interest in understanding under what conditions it remains valid …
chemistry and there is wide interest in understanding under what conditions it remains valid …
Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4
A potential energy surface (PES) for high-energy collisions between nitrogen molecules is
useful for modeling chemical dynamics in shock waves and plasmas. In the present work …
useful for modeling chemical dynamics in shock waves and plasmas. In the present work …
Bimolecular versus Trimolecular Reaction Pathways for H2O2 with Hypochlorous Species and Implications for Wastewater Reclamation
Z Luo, W Zhou, Y Jiang, D Minakata… - … science & technology, 2023 - ACS Publications
The benchmark advanced oxidation technology (AOT) that uses UV/H2O2 integrated with
hypochlorous species exhibits great potential in removing micropollutants and enhancing …
hypochlorous species exhibits great potential in removing micropollutants and enhancing …
Observation of the geometric phase effect in the H+HD→H2+D reaction below the conical intersection
D Yuan, Y Huang, W Chen, H Zhao, S Yu, C Luo… - Nature …, 2020 - nature.com
It has long been known that there is a conical intersection (CI) between the ground and first
excited electronic state in the H3 system. Its associated geometric phase (GP) effect has …
excited electronic state in the H3 system. Its associated geometric phase (GP) effect has …
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …
dynamics simulations are described. The coupling of the two codes is considered to be a …