Conical intersection in chemiluminescence of cyclic peroxides
L Yue, YJ Liu - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
Singlet oxygen reactivity with carbonate solvents used for Li-ion battery electrolytes
High degrees of delithiation of layered transition metal oxide cathode active materials
(NCMs and HE-NCM) for lithium-ion batteries (LIBs) was shown to lead to the release of …
(NCMs and HE-NCM) for lithium-ion batteries (LIBs) was shown to lead to the release of …
Direct chemical dynamics simulations
S Pratihar, X Ma, Z Homayoon… - Journal of the …, 2017 - ACS Publications
In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …
structure theory are coupled so that the potential energy, gradient, and Hessian required …
Nonstatistical reaction dynamics
B Jayee, WL Hase - Annual Review of Physical Chemistry, 2020 - annualreviews.org
Nonstatistical dynamics is important for many chemical reactions. The Rice-Ramsperger-
Kassel-Marcus (RRKM) theory of unimolecular kinetics assumes a reactant molecule …
Kassel-Marcus (RRKM) theory of unimolecular kinetics assumes a reactant molecule …
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 …
QM/MM protocol for direct molecular dynamics of chemical reactions in solution: The water-accelerated Diels–Alder reaction
We describe a solvent-perturbed transition state (SPTS) sampling scheme for simulating
chemical reaction dynamics in condensed phase. The method, adapted from Truhlar and …
chemical reaction dynamics in condensed phase. The method, adapted from Truhlar and …
Comparison of direct dynamics simulations with different electronic structure methods. F−+ CH 3 I with MP2 and DFT/B97-1
R Sun, CJ Davda, J Zhang, WL Hase - Physical Chemistry Chemical …, 2015 - pubs.rsc.org
In previous work, ion imaging experiments and direct chemical dynamics simulations with
DFT/B97-1 were performed to study the atomic-level dynamics of the F−+ CH3I→ FCH3+ I …
DFT/B97-1 were performed to study the atomic-level dynamics of the F−+ CH3I→ FCH3+ I …
A comprehensive analysis in terms of molecule-intrinsic quasi-atomic orbitals. IV. Bond breaking and bond forming along the dissociative reaction path of dioxetane
AC West, MW Schmidt, MS Gordon… - The Journal of …, 2015 - ACS Publications
The quantitative analysis of molecular density matrices in terms of oriented quasi-atomic
orbitals (QUAOs) is shown to yield detailed conceptual insight into the dissociation of …
orbitals (QUAOs) is shown to yield detailed conceptual insight into the dissociation of …
Dynamical insights into the decomposition of 1, 2-dioxetane
Chemiluminescence in 1, 2-dioxetane occurs through a thermally activated decomposition
reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics …
reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics …
Revisiting the nonadiabatic process in 1, 2-dioxetane
Determining the ground and excited-state decomposition mechanisms of 1, 2-dioxetane is
essential to understand the chemiluminescence and bioluminescence phenomena. Several …
essential to understand the chemiluminescence and bioluminescence phenomena. Several …