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 …
Reactive molecular dynamics: From small molecules to proteins
M Meuwly - Wiley Interdisciplinary Reviews: Computational …, 2019 - Wiley Online Library
The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …
methodological aspects and applications to problems ranging from gas phase reaction …
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 …
Bayesian machine learning approach to the quantification of uncertainties on ab initio potential energy surfaces
This work introduces a novel methodology for the quantification of uncertainties associated
with potential energy surfaces (PESs) computed from first-principles quantum mechanical …
with potential energy surfaces (PESs) computed from first-principles quantum mechanical …
The C (3P)+ NO (X2Π)→ O (3P)+ CN (X2Σ+), N (2D)/N (4S)+ CO (X1Σ+) reaction: Rates, branching ratios, and final states from 15 k to 20 000 k
The C+ NO collision system is of interest in the area of high-temperature combustion and
atmospheric chemistry. In this work, full dimensional potential energy surfaces for the 2 A …
atmospheric chemistry. In this work, full dimensional potential energy surfaces for the 2 A …
[HTML][HTML] Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation
High-temperature, reactive gas flow is inherently nonequilibrium in terms of energy and state
population distributions. Modeling such conditions is challenging even for the smallest …
population distributions. Modeling such conditions is challenging even for the smallest …
Reactive, inelastic, and dissociation processes in collisions of atomic oxygen with molecular nitrogen
F Esposito, I Armenise - The Journal of Physical Chemistry A, 2017 - ACS Publications
We report the results of detailed calculations of reactive, inelastic, and dissociative
processes in collisions of atomic oxygen with molecular nitrogen in their respective …
processes in collisions of atomic oxygen with molecular nitrogen in their respective …
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 …
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 …
Nonequilibrium internal energy distributions during dissociation
N Singh, T Schwartzentruber - Proceedings of the National …, 2018 - National Acad Sciences
In this work, we propose a model for nonequilibrium vibrational and rotational energy
distributions in nitrogen using surprisal analysis. The model is constructed by using data …
distributions in nitrogen using surprisal analysis. The model is constructed by using data …