Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: efficiency, representability, and …
Abstract Machine learning techniques have been widely applied in many fields of chemistry,
physics, biology, and materials science. One of the most fruitful applications is machine …
physics, biology, and materials science. One of the most fruitful applications is machine …
REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems
In this work, we present a general purpose deep neural network package for representing
energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called …
energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called …
Neural Network Representations for Studying Gas‐Surface Reaction Dynamics: Beyond the Born‐Oppenheimer Static Surface Approximation†
In the past a few years, there has been significant progress in theoretical characterizations of
gas‐surface reaction dynamics at the atomic level. One of the major breakthroughs is the …
gas‐surface reaction dynamics at the atomic level. One of the major breakthroughs is the …
Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O, CO)-Ru (0001)
The role played by electronic and phononic excitations in the femtosecond laser induced
desorption and oxidation of CO coadsorbed with O on Ru (0001) is investigated using ab …
desorption and oxidation of CO coadsorbed with O on Ru (0001) is investigated using ab …
Modeling Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential with First-Principles Accuracy
Equilibration dynamics of hot oxygen atoms following the dissociation of O2 on Pd (100) and
Pd (111) surfaces are investigated by molecular dynamics simulations based on a scalable …
Pd (111) surfaces are investigated by molecular dynamics simulations based on a scalable …
Photoinduced CO desorption dominates over oxidation on different O+ CO covered Ru (0001) surfaces
The photoinduced desorption and oxidation of CO on Ru (0001) is simulated using ab initio
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …
Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd (111)
A S. Muzas, A Serrano Jiménez, Y Zhang… - The Journal of …, 2024 - ACS Publications
We study the strong coverage dependence of the femtosecond laser-induced desorption of
CO from Pd (111) using molecular dynamics simulations that consistently include the effect …
CO from Pd (111) using molecular dynamics simulations that consistently include the effect …
Investigating the Eley–Rideal recombination of hydrogen atoms on Cu (111) via a high-dimensional neural network potential energy surface
As a prototypical system for studying the Eley–Rideal (ER) mechanism at the gas–surface
interface, the reaction between incident H/D atoms and pre-covered D/H atoms on Cu (111) …
interface, the reaction between incident H/D atoms and pre-covered D/H atoms on Cu (111) …
Femtosecond laser-induced desorption of hydrogen molecules from Ru (0001): A systematic study based on machine-learned potentials
Femtosecond laser-induced dynamics of molecules on metal surfaces can be seamlessly
simulated with all nuclear degrees of freedom using ab initio molecular dynamics with …
simulated with all nuclear degrees of freedom using ab initio molecular dynamics with …
Why ultrafast photoinduced co desorption dominates over oxidation on ru (0001)
CO oxidation on Ru (0001) is a long-standing example of a reaction that, being thermally
forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its …
forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its …