CHARMM at 45: Enhancements in accessibility, functionality, and speed
Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …
computational biochemistry and biophysics. Commensurate with the developments in …
Neural network potentials for chemistry: concepts, applications and prospects
Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …
frequent tasks in the field of computational chemistry such as representation of potential …
Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N 2 O and dynamics for the N+ NO↔ O+ N 2 and N 2+ O→ 2N+ O …
Accurate potential energy surfaces (PESs) have been determined for the 3A′ and 3A′′
states of N2O using electronic structure calculations at the multireference configuration …
states of N2O using electronic structure calculations at the multireference configuration …
Reactive, inelastic, and dissociation processes in collisions of atomic nitrogen with molecular oxygen
F Esposito, I Armenise - The Journal of Physical Chemistry A, 2021 - ACS Publications
Collisions of atomic nitrogen with molecular oxygen have been treated with the
quasiclassical trajectory method (QCT) in order to obtain a complete database of …
quasiclassical trajectory method (QCT) in order to obtain a complete database of …
Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics
Extensions and improvements of empirical force fields are discussed in view of applications
to computational vibrational spectroscopy and reactive molecular dynamics simulations …
to computational vibrational spectroscopy and reactive molecular dynamics simulations …
CO2 and NO2 formation on amorphous solid water
Context. The dynamics of molecule formation, relaxation, diffusion, and desorption on
amorphous solid water (ASW) is studied in a quantitative fashion. Aims. The formation …
amorphous solid water (ASW) is studied in a quantitative fashion. Aims. The formation …
[HTML][HTML] Quantum-kinetic chemistry model with an anharmonic oscillator model: Model extension and validation
This work proposes an extended version of the quantum-kinetic chemistry models, aiming to
accurately reproduce experimental measurements and high-fidelity calculations in both …
accurately reproduce experimental measurements and high-fidelity calculations in both …
Machine learning for observables: Reactant to product state distributions for atom–diatom collisions
Machine learning based models to predict product state distributions from a distribution of
reactant conditions for atom–diatom collisions are presented and quantitatively tested. The …
reactant conditions for atom–diatom collisions are presented and quantitatively tested. The …
Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling
The kinetics of MgO++ CH4 was studied experimentally using the variable ion source,
temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300–600 K and …
temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300–600 K and …
Quantitative molecular simulations
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase,
condensed-phase and surface processes. One important requirement is a sufficiently …
condensed-phase and surface processes. One important requirement is a sufficiently …