Ab initio molecular dynamics: basic concepts, current trends and novel applications
ME Tuckerman - Journal of Physics: Condensed Matter, 2002 - iopscience.iop.org
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
State-resolved probes of methane dissociation dynamics
A new generation of experimental techniques quantifies the gas–surface reactivity of
polyatomic reactants prepared in a single quantum state. These experiments eliminate …
polyatomic reactants prepared in a single quantum state. These experiments eliminate …
Breakdown of the adiabatic Born–Oppenheimer approximation in graphene
Abstract The adiabatic Born–Oppenheimer approximation (ABO) has been the standard
ansatz to describe the interaction between electrons and nuclei since the early days of …
ansatz to describe the interaction between electrons and nuclei since the early days of …
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
S Lorenz, A Groß, M Scheffler - Chemical Physics Letters, 2004 - Elsevier
The determination of dissociative adsorption probabilities based on first-principles total-
energy calculations requires a numerically efficient and accurate interpolation scheme in …
energy calculations requires a numerically efficient and accurate interpolation scheme in …
Hydrogen detection near surfaces and shallow interfaces with resonant nuclear reaction analysis
M Wilde, K Fukutani - Surface science reports, 2014 - Elsevier
This review introduces hydrogen depth profiling by nuclear reaction analysis (NRA) via the
resonant 1 H (15 N, αγ) 12 C reaction as a versatile method for the highly depth-resolved …
resonant 1 H (15 N, αγ) 12 C reaction as a versatile method for the highly depth-resolved …
Electronic excitations in metals and at metal surfaces
EV Chulkov, AG Borisov, JP Gauyacq… - Chemical …, 2006 - ACS Publications
Electron excitations in metal systems play an important role in many chemical and physical
phenomena. They are of paramount importance for energy transfer in photochemical …
phenomena. They are of paramount importance for energy transfer in photochemical …
Optimization of dp band centers as efficient active sites for solar energy conversion into H2 by tuning surface atomic arrangement
Y Zhang, D Ma, S Jiang, J Zhang, S Song - Applied Catalysis B …, 2024 - Elsevier
The lowered reaction energy barrier and accelerated dynamic behavior for photocatalytic H
2 O overall splitting (HOS) involving oriented chemisorption, activation and conversion of* H …
2 O overall splitting (HOS) involving oriented chemisorption, activation and conversion of* H …
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity
Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous
processes. As a result, an in-depth understanding of the reaction dynamics of such …
processes. As a result, an in-depth understanding of the reaction dynamics of such …
Vibrational mode-specific reaction of methane on a nickel surface
The dissociation of methane on a nickel catalyst is a key step in steam reforming of natural
gas for hydrogen production. Despite substantial effort in both experiment and theory, there …
gas for hydrogen production. Despite substantial effort in both experiment and theory, there …
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions
The permutation invariant polynomial-neural network (PIP-NN) method for constructing
highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to …
highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to …