Research graph
References from Machine learning molecular dynamics for reaction rates of CO oxidation on Pt(111): Impact of site preference and oxygen coverage. Local targets link to admitted publications; unresolved targets remain external evidence.
Achieving theory–experiment parity for activity and selectivity in heterogeneous catalysis using microkinetic modeling
10.1021/acs.accounts.2c00058 · 2022 · External reference
XPK: Toward accurate and efficient microkinetic modeling in heterogeneous catalysis
10.1021/acscatal.3c04298 · 2023 · External reference
The kinetics of elementary thermal reactions in heterogeneous catalysis
10.1038/s41570-019-0138-7 · 2019 · External reference
Velocity-resolved kinetics of site-specific carbon monoxide oxidation on platinum surfaces
10.1038/s41586-018-0188-x · 2018 · External reference
Kinetics of NH3 desorption and diffusion on Pt: Implications for the Ostwald process
10.1021/jacs.1c09269 · 2021 · External reference
Quantum effects in thermal reaction rates at metal surfaces
10.1126/science.abq1414 · 2022 · External reference
Cooperative adsorbate binding catalyzes high-temperature hydrogen oxidation on palladium
10.1126/science.adk1334 · 2024 · External reference
Measuring reaction rates for heterogeneous catalysis
10.1063/1674-0068/cjcp2509146 · 2025 · External reference
The activated complex and the absolute rate of chemical reactions
10.1021/cr60056a006 · 1935 · External reference
Equilibrium constants and rate constants for adsorbates: Two-dimensional (2D) ideal gas, 2D ideal lattice gas, and ideal hindered translator models
10.1021/acs.jpcc.6b00975 · 2016 · External reference
Hindered translator and hindered rotor models for adsorbates: Partition functions and entropies
10.1021/acs.jpcc.5b11616 · 2016 · External reference
Adsorbate entropies with complete potential energy sampling in microkinetic modeling
10.1021/acs.jpcc.6b11487 · 2017 · External reference
Quantum mechanical rate constants for bimolecular reactions
10.1063/1.445581 · 1983 · External reference
Calculation of the rate of elementary association reactions
10.1063/1.1750107 · 1937 · External reference
Surface diffusion of hydrogen on Ni(100) from ring polymer molecular dynamics
10.1021/jp302453z · 2012 · External reference
Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation
10.1063/1.3097132 · 2009 · External reference
Reaction rate constants of CH4(ads) ⇌ CH3(ads) + H(ads) on Ni(111): The effect of lattice motion
10.1021/acs.jpca.5b08787 · 2015 · External reference
The dissociation and recombination rates of CH4 through the Ni(111) surface: The effect of lattice motion
10.1063/1.4995299 · 2017 · External reference
Enhanced ab initio molecular dynamics simulation of the temperature-dependent thermodynamics for the diffusion of carbon monoxide on Ru(0001) surface
10.1021/acs.jpcc.5b05722 · 2015 · External reference
First principles rates for surface chemistry employing exact transition state theory: Application to recombinative desorption of hydrogen from Cu(111)
10.1039/d0cp02858d · 2020 · External reference
High-fidelity potential energy surfaces for gas-phase and gas–surface scattering processes from machine learning
10.1021/acs.jpclett.0c00989 · 2020 · External reference
The evolution of machine learning potentials for molecules, reactions and materials
10.1039/d5cs00104h · 2025 · External reference
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization
10.1002/wcms.1645 · 2023 · External reference
Machine learning potentials for heterogeneous catalysis
10.1021/acscatal.4c06717 · 2025 · External reference
Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO
10.1016/j.cclet.2022.03.080 · 2022 · External reference
First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: Role of anharmonicity and lattice motion
10.1039/d2sc06559b · 2023 · External reference
Ring polymer molecular dynamics rates for hydrogen recombinative desorption on Pt(111)
10.1021/prechem.4c00099 · 2025 · External reference
Nuclear quantum effects in OH*/OD* formation kinetics on Pd(332): A ring-polymer molecular dynamics study
10.1021/acs.jpclett.5c02891 · 2025 · External reference
Resolving the ‘CO puzzle:’ Disentangling electronic structure and dynamic effects via an operando dynamics framework
10.1063/5.0299897 · 2025 · External reference
Unified ring polymer molecular dynamics rate calculations for reactions with separable and non-separable reactants
10.1063/5.0273941 · 2025 · External reference
The CO/Pt(111) puzzle
10.1021/jp002302t · 2001 · External reference
LEED intensity analysis of the structures of clean Pt(111) and of CO adsorbed on Pt(111) in the c(4 × 2) arrangement
10.1016/0039-6028(86)90195-0 · 1986 · External reference
Mix of molecular adsorption sites detected for disordered CO on Pt(111) by diffuse low-energy electron diffraction
10.1103/physrevlett.61.2352 · 1988 · External reference
CO on Pt(111) puzzle: A possible solution
10.1063/1.1488596 · 2002 · External reference
Higher-accuracy van der Waals density functional
10.1103/physrevb.82.081101 · 2010 · External reference
A DFT study of CO adsorption on Pt (111) using van der Waals functionals
10.1016/j.susc.2018.12.001 · 2019 · External reference
Efficient iterative schemes for ab initio total-energy calculations using plane wave basis set
10.1103/physrevb.54.11169 · 1996 · External reference
Efficiency of ab initio total energy calculations for metals and semiconductors using plane wave basis set
10.1016/0927-0256(96)00008-0 · 1996 · External reference
Projector augmented-wave method
10.1103/physrevb.50.17953 · 1994 · External reference
Embedded atom neural network potentials: Efficient and accurate machine learning with a physically inspired representation
10.1021/acs.jpclett.9b02037 · 2019 · External reference
Physically motivated recursively embedded atom neural networks: Incorporating local completeness and nonlocality
10.1103/physrevlett.127.156002 · 2021 · External reference
REANN 2.0: An efficient package of neural network potentials for multi-element systems
10.1063/1674-0068/cjcp2508126 · 2025 · External reference
Automatically growing global reactive neural network potential energy surfaces: A trajectory-free active learning strategy
10.1063/5.0004944 · 2020 · External reference
Searching configurations in uncertainty space: Active learning of high-dimensional neural network reactive potentials
10.1021/acs.jctc.1c00166 · 2021 · External reference
Molecular dynamics and transition state theory: The simulation of infrequent events
10.1021/bk-1977-0046 · 1977 · External reference
Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
10.1063/1.436049 · 1978 · External reference
Proton transfer in a polar solvent from ring polymer reaction rate theory
10.1063/1.2883593 · 2008 · External reference
Unresolved reference
2017 · External reference
Reaction-rate theory: Fifty years after Kramers
10.1103/revmodphys.62.251 · 1990 · External reference
Unresolved reference
2018 · External reference
Chapter 10—Transition state theory
10.1016/b978-0-44-456349-1.00010-6 · 2017 · External reference
The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111)
10.1073/pnas.2313023120 · 2023 · External reference
Well-tempered metadynamics: A smoothly converging and tunable free-energy method
10.1103/physrevlett.100.020603 · 2008 · External reference
First principles reactive flux theory for surface reactions: Multiple channels and recrossing dynamics
10.1038/s41467-026-77226-4 · 2026 · External reference
Fast parallel algorithms for short-range molecular dynamics
10.1006/jcph.1995.1039 · 1995 · External reference
PLUMED 2: New feathers for an old bird
10.1016/j.cpc.2013.09.018 · 2014 · External reference
A unified formulation of the constant temperature molecular dynamics methods
10.1063/1.447334 · 1984 · External reference
Chemisorption of CO on the Pt(111) surface
10.1016/0039-6028(77)90052-8 · 1977 · External reference
The effect of adsorbate induced surface strain on oxygen island formation on platinum surfaces
10.1039/d5fd00161g · 2026 · External reference
Influence of supercell size on Gas-Surface Scattering: A case study of CO scattering from Au(111)
10.1016/j.chemphys.2021.111423 · 2022 · External reference
Modeling equilibration dynamics of hyperthermal products of surface reactions using scalable neural network potential with first-principles accuracy
10.1021/acs.jpclett.3c01708 · 2023 · External reference
