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 …
Rovibrational-Specific QCT and Master Equation Study on N2(X1Σg+) + O(3P) and NO(X2Π) + N(4S) Systems in High-Energy Collisions
This work presents a detailed investigation of the energy-transfer and dissociation
mechanisms in N2 (X1Σg+)+ O (3P) and NO (X2Π)+ N (4S) systems using rovibrational …
mechanisms in N2 (X1Σg+)+ O (3P) and NO (X2Π)+ N (4S) systems using rovibrational …
Permutationally invariant, reproducing kernel-based potential energy surfaces for polyatomic molecules: From formaldehyde to acetone
Constructing accurate, high-dimensional molecular potential energy surfaces (PESs) for
polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) …
polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) …
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 …
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 …
Ar+ ArH+ Reactive Collisions of Astrophysical Interest: The Case of 36Ar
MJ Montes de Oca‐Estévez, B Darna… - …, 2023 - Wiley Online Library
The reactive collision between 36Ar and the 36ArH+ species has been investigated by
means of quantum mechanical (QM), quasiclassical trajectories (QCT) and statistical …
means of quantum mechanical (QM), quasiclassical trajectories (QCT) and statistical …
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 …
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet
Machine learning (ML) has become a promising tool for improving the quality of atomistic
simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a …
simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a …
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 …
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 …