Machine learning for chemical reactions
M Meuwly - Chemical Reviews, 2021 - ACS Publications
Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …
present contribution discusses applications ranging from small molecule reaction dynamics …
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 …
Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
The vibrational dynamics of the formic acid monomer (FAM) and dimer (FAD) is investigated
from machine-learned potential energy surfaces at the MP2 (PESMP2) and transfer-learned …
from machine-learned potential energy surfaces at the MP2 (PESMP2) and transfer-learned …
Vibrational deactivation in O (3P)+ N2 collisions: from an old problem towards its solution
In a recent communication [2021 Phys. Chem. Chem. Phys. 23 15475–79] we showed that
the correct modelling of vibrational quenching events in O+ N 2 (v) collisions, a fundamental …
the correct modelling of vibrational quenching events in O+ N 2 (v) collisions, a fundamental …
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 …
Machine learning product state distributions from initial reactant states for a reactive atom–diatom collision system
A machine-learned model for predicting product state distributions from specific initial states
(state-to-distribution or STD) for reactive atom–diatom collisions is presented and …
(state-to-distribution or STD) for reactive atom–diatom collisions is presented and …
Reconciling experimental and theoretical vibrational deactivation in low-energy O+ N 2 collisions
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular
nitrogen are known to show orders of magnitude discrepancies with experimental results in …
nitrogen are known to show orders of magnitude discrepancies with experimental results in …
High-Energy Reaction Dynamics of N3
JC Wang, JC San Vicente Veliz… - The Journal of Physical …, 2024 - ACS Publications
The atom-exchange and atomization dissociation dynamics for the N (4S)+ N2 (1Σg+)
reaction are studied using a reproducing kernel Hilbert space (RKHS)-based, global …
reaction are studied using a reproducing kernel Hilbert space (RKHS)-based, global …
Thermal and Vibrationally Activated Decomposition of the syn-CH3CHOO Criegee Intermediate
The full reaction pathway between the syn-CH3CHOO Criegee Intermediate via vinyl
hydroxyperoxide (VHP) to CH2COH+ OH is followed for vibrationally excited and thermally …
hydroxyperoxide (VHP) to CH2COH+ OH is followed for vibrationally excited and thermally …
Quantum and quasi-classical dynamics of the C (3 P)+ O 2 (3 Σ− g)→ CO (1 Σ+)+ O (1 D) reaction on its electronic ground state
The dynamics of the C (3P)+ O2 (3Σ− g)→ CO (1Σ+)+ O (1D) reaction on its electronic
ground state is investigated by using time-dependent wave packet propagation (TDWP) and …
ground state is investigated by using time-dependent wave packet propagation (TDWP) and …