Δ-machine learned potential energy surfaces and force fields
There has been great progress in develo** machine-learned potential energy surfaces
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …
First-principles mode-specific reaction dynamics
Controlling the outcome of chemical reactions by exciting specific vibrational and/or
rotational modes of the reactants is one of the major goals of modern reaction dynamics …
rotational modes of the reactants is one of the major goals of modern reaction dynamics …
DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C14H30
Hydrocarbons are ubiquitous as fuels, solvents, lubricants, and as the principal components
of plastics and fibers, yet our ability to predict their dynamical properties is limited to force …
of plastics and fibers, yet our ability to predict their dynamical properties is limited to force …
No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials
Assessments of machine-learning (ML) potentials are an important aspect of the rapid
development of this field. We recently reported an assessment of the linear-regression …
development of this field. We recently reported an assessment of the linear-regression …
[HTML][HTML] The MD17 datasets from the perspective of datasets for gas-phase “small” molecule potentials
There has been great progress in develo** methods for machine-learned potential energy
surfaces. There have also been important assessments of these methods by comparing so …
surfaces. There have also been important assessments of these methods by comparing so …
Portable models for entropy effects on kinetic selectivity
DJ Tantillo - Journal of the American Chemical Society, 2022 - ACS Publications
Differences in entropies of competing transition states can direct kinetic selectivity.
Understanding and modeling such entropy differences at the molecular level is complicated …
Understanding and modeling such entropy differences at the molecular level is complicated …
Theoretical insights into the dynamics of gas-phase bimolecular reactions with submerged barriers
H Song, H Guo - ACS Physical Chemistry Au, 2023 - ACS Publications
Much attention has been paid to the dynamics of both activated gas-phase bimolecular
reactions, which feature monotonically increasing integral cross sections and Arrhenius …
reactions, which feature monotonically increasing integral cross sections and Arrhenius …
Fifty years of nucleophilic substitution in the gas phase
R Wester - Mass Spectrometry Reviews, 2022 - Wiley Online Library
Bimolecular nucleophilic substitution () reactions have become a model system for the
investigation of structure–reactivity relationships, stereochemistry, solvent influences, and …
investigation of structure–reactivity relationships, stereochemistry, solvent influences, and …
Imaging the Ion–Molecule Reaction Dynamics of O– + CD4
A Ayasli, P Tóth, T Michaelsen, T Gstir… - The Journal of …, 2024 - ACS Publications
While neutral reactions involved in methane oxidation have been intensively studied, much
less information is known about the reaction dynamics of the oxygen radical anion with …
less information is known about the reaction dynamics of the oxygen radical anion with …
Direct chemical dynamics simulations of CN−+ CH 3 I bimolecular nucleophilic substitution reaction
Bimolecular nucleophilic substitution reactions have been studied for more than a century.
Experimental and theoretical investigations of these reactions are extensively going on due …
Experimental and theoretical investigations of these reactions are extensively going on due …