Coverage dependent dissociative adsorption of HCl on Au (111)

First-Principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer

Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn–Sham Density Functional Theory

Size dependent lithium-ion conductivity of solid electrolytes in machine learning molecular dynamics simulations

Comparison of Six-Dimensional Quantum and Quasi-Classical Dynamics of the Eley–Rideal Reaction of H (D) Atoms with D (H)-Covered Cu (111)

Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface

Halide Superionic Conductors with Non-Close-Packed Anion Frameworks

Phase-Transition-Induced Surface Reconstruction of Rh1 Site in Intermetallic Alloy for Propane Dehydrogenation

Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)

Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd(111)

Isotope effect suggests site-specific nonadiabaticity on Ge(111)c(2×8)

Dynamics of Collision-induced Energy Transfer

Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing

Theoretical Insights into Structure Sensitivity in Formate Decomposition Dynamics on Cu Surfaces

Universal machine learning for the response of atomistic systems to external fields

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Modeling Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential with First-Principles Accuracy

Rotationally Inelastic Scattering Dynamics of NO from Ag(111): Influence of Interaction Potentials

First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion

Chapter 19 - Learning dipole moments and polarizabilities

Design of Multicomponent Peptide Fibrils with Ordered and Programmable Compositional Patterns

Accurate and Interpretable Dipole Interaction Model-Based Machine Learning for Molecular Polarizability

Investigating the Eley–Rideal recombination of hydrogen atoms on Cu (111) via a high-dimensional neural network potential energy surface

A pragmatic protocol for determining charge transfer states of molecules at metal surfaces by constrained density functional theory

Short- and Long-Time Dynamics of Hydrogen Spillover from a Single Atom Platinum Active Site to the Cu(111) Host Surface

Hydrogen atom collisions with a semiconductor efficiently promote electrons to the conduction band

Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization

Stereodynamics of Adiabatic and Non-adiabatic Energy Transfer in a Molecule Surface Encounter

Vibrational Relaxation of Highly Vibrationally Excited Molecules Scattered from Au(111): Role of the Dissociation Barrier

Mechanism and Dynamics of CO2 Formation in Formic Acid Decomposition on Pt Surfaces

Ordering Degree-Dependent Activity of Pt3M (M = Fe, Mn) Intermetallic Nanoparticles for Electrocatalytic Methanol Oxidation

First-Principles Insights into Adiabatic and Nonadiabatic Vibrational Energy-Transfer Dynamics during Molecular Scattering from Metal Surfaces: The Importance of Surface Reactivity

REANN: A PyTorch-based End-to-End Multi-functional Deep Neural Network Package for Molecular, Reactive and Periodic Systems

Six-dimensional State-to-State Quantum Dynamics of H2/D2 Scattering from Cu(100): Validity of the Site-Averaging Model

Influence of supercell size on Gas-Surface Scattering: A case study of CO scattering from Au(111)

Accurate Machine Learning Prediction of Protein Circular Dichroism Spectra with Embedded Density Descriptors

 Infrared Activities of Adsorbed Species on Metal Surfaces: The Puzzle of Adsorbed Methyl (CH3)

 Theoretical Study of Weakly Bound Adsorbates on Au(111): Tests on van der Waals Density Functionals

Efficient Selection of Linearly Independent Atomic Features for Accurate Machine Learning Potentials

Physically Motivated Recursively Embedded Atom Neural Networks: Incorporating Local Completeness and Nonlocality

A Machine-Learning Protocol for Ultraviolet Protein-Backbone Absorption Spectroscopy under Environmental Fluctuations

Photoinduced Desorption Dynamics of CO from Pd(111): A Neural Network Approach

Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Tests on Initial Sampling and Potential Energy Landscape

Neural Network Representations for Studying Gas-Surface Reaction Dynamics: Beyond the Born-Oppenheimer Static Surface Approximation

Coplanar Pt/C Nanomeshes with Ultrastable Oxygen Reduction Performance in Fuel Cells

Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated MultiLayer Energy-Based Fragment Method

Engineering the Atomic Layer of RuO₂ on PdO Nanosheets Boosts Oxygen Evolution Catalysis

Efficient Vibrational Energy Redistribution between Stretching Modes: State-to-State Quantum Scattering of H₂O from Cu(111)

Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

Dissociative Chemisorption of O₂ on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface

Final State Resolved Quantum Predissociation Dynamics of SO₂(C̃1B2)and Its Isotopomers via a Crossing with a Singlet Repulsive State

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces:H₂ on Ag(111)

Photoabsorption Assignments for the C̃1B2← X̃1A1 Vibronic Transitions of SO₂,Using New Ab Initio Potential Energy and Transition Dipole Surfaces

First-principles C band absorption spectra of SO₂ and its isotopologues

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO₂ on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effect

State-to-State Mode Specificity in F + CHD₃ --> HF/DF + CD₃/CHD₂ Reaction

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃1A1 and excited C̃1B2(21A′) states of SO₂

Communication: Enhanced dissociative chemisorption of CO₂ via vibrational excitation