Théophile Tchakoua, Tim Jansen, Youri van Nies, Rebecca F. A. van den Elshout, Bart A. B. van Boxmeer, Saskia P. Poort, Michelle G. Ackermans, Gabriel Spiller Beltrão, Stefan A. Hildebrand, Steijn E. J. Beekman, Thijs van der Drift, Sam Kaart, Anthonie Šantić, Esmee E. Spuijbroek, Nick Gerrits, Mark F. Somers and Geert-Jan Kroes

J. Phys. Chem. A, 2023, 127, 10481
DOI: 10.1021/acs.jpca.3c01932

An examination of phonon–inelastic molecule–metal scattering using reduced density matrix and stochastic wave packet methods

Bret Jackson

J. Chem. Phys., 2023, 158, 024701
DOI: 10.1063/5.0133638

Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals

Andrew D. Powell, Nick Gerrits, Theophile Tchakoua, Mark F. Somers, Heriberto F. Busnengo, Jörg Meyer, Geert-Jan Kroes and Katharina Doblhoff-Dier

J. Phys. Chem. Lett., 2024, 15, 307
DOI: 10.1021/acs.jpclett.3c02972

Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape

Chen Li, Qinghua Liu, Liang Zhang, Yongle Li and Bin Jiang

Molecular Physics, 2022, 120
DOI: 10.1080/00268976.2021.1941367

Fundamental invariant-neural network potential energy surface and dissociative chemisorption dynamics of N2 on rigid Ni(1 1 1)

Huixia Shi, Tianhui Liu, Yanlin Fu, Hao Wu, Bina Fu and Dong H. Zhang

Computational and Theoretical Chemistry, 2022, 1211, 113679
DOI: 10.1016/j.comptc.2022.113679

Highly enhanced reactivity of HCl on the Ag/Au(111) alloy surface via rotational quantum state excitation

Tianhui Liu, Bina Fu and Dong H. Zhang

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0248028

The puzzle of rapid hydrogen oxidation on Pt(111)

Dmitriy Borodin, Michael Schwarzer, Hinrich W. Hahn, Jan Fingerhut, Yingqi Wang, Daniel J. Auerbach, Hua Guo, Joerg Schroeder, Theofanis N. Kitsopoulos and Alec M. Wodtke

Molecular Physics, 2021, 119
DOI: 10.1080/00268976.2021.1966533

Quantum Effects in the Dissociative Chemisorption of N2 on Fe(111): Full-Dimensional Quantum Dynamics and Quasi-Classical Trajectory Study

Huixia Shi, Tianhui Liu, Yanlin Fu, Xiaoxiao Lu, Bina Fu and Dong H. Zhang

J. Phys. Chem. C, 2021, 125, 23105
DOI: 10.1021/acs.jpcc.1c05334

Thermal Rates and High-Temperature Tunneling from Surface Reaction Dynamics and First-Principles

Florian Nitz, Liang Zhang, Nils Hertl, Igor Rahinov, Oihana Galparsoro, Alexander Kandratsenka, Theofanis N. Kitsopoulos, Daniel J. Auerbach, Hua Guo, Alec M. Wodtke and Dmitriy Borodin

J. Am. Chem. Soc., 2024, 146, 31538
DOI: 10.1021/jacs.4c09017

SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces

T. Tchakoua, N. Gerrits, E. W. F. Smeets and G.-J. Kroes

J. Chem. Theory Comput., 2023, 19, 245
DOI: 10.1021/acs.jctc.2c00824

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin and Hua Guo

Chinese Journal of Chemical Physics, 2021, 34, 883
DOI: 10.1063/1674-0068/cjcp2110207

Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H2 from Cu(111)

B. Smits, L. G. B. Litjens and M. F. Somers

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0094985

Limits of BOSS DFT: O2 + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface

R. A. B. van Bree and G. J. Kroes

J. Phys. Chem. C, 2025, 129, 5408
DOI: 10.1021/acs.jpcc.5c00327

Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics

Theophile Tchakoua, Andrew D. Powell, Nick Gerrits, Mark F. Somers, Katharina Doblhoff-Dier, Heriberto F. Busnengo and Geert-Jan Kroes

J. Phys. Chem. C, 2023, 127, 5395
DOI: 10.1021/acs.jpcc.3c00426

The Barrier for CO2 Functionalization to Formate on Hydrogenated Pt

Jan Fingerhut, Dmitriy Borodin, Michael Schwarzer, Georgios Skoulatakis, Daniel J. Auerbach, Alec M. Wodtke and Theofanis N. Kitsopoulos

J. Phys. Chem. A, 2021, 125, 7396
DOI: 10.1021/acs.jpca.1c04833

Dynamics of Initial Hydrogen Spillover from a Single Atom Platinum Active Site to the Cu(111) Host Surface: The Impact of Substrate Electron–Hole Pairs

Kaixuan Gu, Fenfei Wei, Yuhui Cai, Sen Lin and Hua Guo

J. Phys. Chem. Lett., 2021, 12, 8423
DOI: 10.1021/acs.jpclett.1c02019

Nonadiabatic reactive scattering of hydrogen on different surface facets of copper

Wojciech G. Stark, Connor L. Box, Matthias Sachs, Nils Hertl and Reinhard J. Maurer

Phys. Rev. B, 2025, 112
DOI: 10.1103/h7vd-94pk

Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space Grids

Edoardo Spadetto, Pier Herman Theodoor Philipsen, Arno Förster and Lucas Visscher

J. Chem. Theory Comput., 2025, 21, 9347
DOI: 10.1021/acs.jctc.5c00751

Quantum effects in thermal reaction rates at metal surfaces

Dmitriy Borodin, Nils Hertl, G. Barratt Park, Michael Schwarzer, Jan Fingerhut, Yingqi Wang, Junxiang Zuo, Florian Nitz, Georgios Skoulatakis, Alexander Kandratsenka, Daniel J. Auerbach, Dirk Schwarzer, Hua Guo, Theofanis N. Kitsopoulos and Alec M. Wodtke

Science, 2022, 377, 394
DOI: 10.1126/science.abq1414

Characterization of an Unexpected μ3 Adsorption of Molecular Oxygen on Ag(100) with Low-Temperature STM

Merve Ercelik, Andrés Pinar Solé, Liang Zhang, Piotr Kot, Jinkyung Kim, Jungseok Chae, Lukas E. Spree, Hua Guo, Andreas J. Heinrich, Yujeong Bae and Dmitriy Borodin

J. Phys. Chem. C, 2025, 129, 1110
DOI: 10.1021/acs.jpcc.4c06572

How to simulate dissociative chemisorption of methane on metal surfaces

Nick Gerrits

Front. Chem., 2024, 12
DOI: 10.3389/fchem.2024.1481235

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

Xueyao Zhou, Yaolong Zhang, Rongrong Yin, Ce Hu and Bin Jiang

Chin. J. Chem., 2021, 39, 2917
DOI: 10.1002/cjoc.202100303

Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study

Tianhui Liu, Bina Fu and Dong H. Zhang

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0153538

Comment on “Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface” [J. Chem. Phys. 160, 084702 (2024)]

Nick Gerrits and Geert-Jan Kroes

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0214212

The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments

B. Smits and M. F. Somers

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0112036

Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface

Joy Dutta, Koushik Naskar, Satrajit Adhikari, Jörg Meyer and Mark F. Somers

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0109549

Hot atom chemistry: Oxygen at stepped platinum surfaces

Axel Groß

Applied Surface Science Advances, 2022, 9, 100240
DOI: 10.1016/j.apsadv.2022.100240

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Tristan Maxson, Ademola Soyemi, Xinglong Zhang, Benjamin W. J. Chen and Tibor Szilvási

J. Chem. Inf. Model., 2025, 65, 8097
DOI: 10.1021/acs.jcim.5c01262

Dynamics of Dissociative Chemisorption of NH3 on Fe(111) on a Twelve-Dimensional Potential Energy Surface

Huixia Shi, Tianhui Liu, Hao Wu, Bina Fu and Dong H. Zhang

J. Phys. Chem. C, 2023, 127, 6328
DOI: 10.1021/acs.jpcc.3c00313

Classical dynamics in a quantum spirit: Refining semi-classical corrections for the scattering of H2 on W(100)

L. T. Viaud, M. Somers, C. Crespos, L. Bonnet and P. Larregaray

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0272407

Quasi-Classical Trajectory with Adsorbate Gaussian Binning: Quantum-State-Resolved Prediction of Dissociative Sticking Probability Made Simple

Zhikai Jiang and Bin Jiang

J. Phys. Chem. Lett., 2026, 17, 1513
DOI: 10.1021/acs.jpclett.5c04022

Applications of different adsorbent materials for the removal of organic and inorganic contaminants from water and wastewater – A review

Dharini Sahu, Shamsh Pervez, Indrapal Karbhal, Aishwaryashri Tamrakar, Archi Mishra, Sushant Ranjan Verma, Manas Kanti Deb, Kallol K. Ghosh, Yasmeen Fatima Pervez, Kamlesh Shrivas and Manmohan L. Satnami

Desalination and Water Treatment, 2024, 317, 100253
DOI: 10.1016/j.dwt.2024.100253

Electronic structure calculation methods for surface catalysis

Chang Yin, Zhenyu Li and Jinlong Yang

Chin. Sci. Bull., 2025, 70, 5810
DOI: 10.1360/CSB-2025-5618

O2 on Ag(110): A puzzle for exchange-correlation functionals

Ivor Lončarić, Maite Alducin and J. Iñaki Juaristi

Chemical Physics, 2022, 554, 111424
DOI: 10.1016/j.chemphys.2021.111424

On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Bauke Smits, Jörg Meyer and Mark F. Somers

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0217639

The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2

B. Smits and M. F. Somers

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0134817

Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces

Nick Gerrits, Bret Jackson and Annemie Bogaerts

J. Phys. Chem. Lett., 2024, 15, 2566
DOI: 10.1021/acs.jpclett.3c03408

Coverage dependent dissociative adsorption of HCl on Au(111)

Qiqi Shen, Lingjun Zhu, Jiawei Wu, Wenrui Dong, Xingan Wang, Tao Wang, Bin Jiang and Xueming Yang

Chinese Journal of Chemical Physics, 2024, 37, 490
DOI: 10.1063/1674-0068/cjcp2312145

Activated dissociation of H2 on the Cu(001) surface: The role of quantum tunneling

Xiaofan 小凡 Yu 于, Yangwu 洋武 Tong 童 and Yong 勇 Yang 杨

Chinese Phys. B, 2023, 32, 108103
DOI: 10.1088/1674-1056/acd2b3

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

Gang Meng, Rongrong Yin, Xueyao Zhou and Bin Jiang

J. Phys. Chem. C, 2021, 125, 24958
DOI: 10.1021/acs.jpcc.1c07982

Accurate Simulations of the Reaction of H2on a Curved Pt Crystal through Machine Learning

Nick Gerrits

J. Phys. Chem. Lett., 2021, 12, 12157
DOI: 10.1021/acs.jpclett.1c03395

Nuclear Quantum Effects in OH*/OD* Formation Kinetics on Pd(332): A Ring-Polymer Molecular Dynamics Study

Liang Zhang, Chen Li, Michael Schwarzer, Dmitriy Borodin, Alec M. Wodtke and Hua Guo

J. Phys. Chem. Lett., 2025, 16, 11175
DOI: 10.1021/acs.jpclett.5c02891

Dissociative Chemisorption Dynamics of Ammonia on Ni(111)

Huixia Shi, Tianhui Liu, Yanlin Fu, Hao Wu, Bina Fu and Dong H. Zhang

J. Phys. Chem. C, 2022, 126, 15694
DOI: 10.1021/acs.jpcc.2c04814

Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective

Seenivasan Hariharan, Sachin Kinge and Lucas Visscher

J. Chem. Inf. Model., 2025, 65, 472
DOI: 10.1021/acs.jcim.4c01212

Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities

Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo, James Gardner, Scott Habershon and Reinhard J. Maurer

J. Phys. Chem. C, 2023, 127, 24168
DOI: 10.1021/acs.jpcc.3c06648

A Haldane–Anderson Hamiltonian model for hyperthermal hydrogen scattering from a semiconductor surface

Xuexun Lu, Nils Hertl, Sara Oregioni, Riley Preston, Samuel L. Rudge, Michael Thoss, Rocco Martinazzo and Reinhard J. Maurer

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0297254

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

Xueyao Zhou, Gang Meng, Hua Guo and Bin Jiang

J. Phys. Chem. Lett., 2022, 13, 3450
DOI: 10.1021/acs.jpclett.2c00593

Improved Theoretical Description of the H2 Chemisorption Dynamics on the W(100) Surface

L. T. Viaud, C. Ibarguen Becerra, C. Crespos, L. Bonnet and P. Larregaray

J. Phys. Chem. C, 2024, 128, 17410
DOI: 10.1021/acs.jpcc.4c04679

Machine learning and data-driven methods in computational surface and interface science

Lukas Hörmann, Wojciech G. Stark and Reinhard J. Maurer

npj Comput Mater, 2025, 11
DOI: 10.1038/s41524-025-01691-6

Quantum Dynamics and Quasi-Classical Trajectory Study for the Dissociative Chemisorption of NO on Cu(111)

Tianze Peng, Pengju Wu, Tianhui Liu, Yanlin Fu, Yong-Chang Han, Dong H. Zhang and Bina Fu

J. Phys. Chem. C, 2024, 128, 18255
DOI: 10.1021/acs.jpcc.4c04965

Theoretical investigations on the activation of Silanes by rare-earth complexes: Mechanisms, bonding, and catalytic implications

Jiafeng Zhang, Xiaoxia Wu, Meirong Song and Laurent Maron

Coordination Chemistry Reviews, 2026, 555, 217668
DOI: 10.1016/j.ccr.2026.217668

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

Yanwei Wang, Rongrong Yin and Bin Jiang

J. Phys. Chem. C, 2023, 127, 11966
DOI: 10.1021/acs.jpcc.3c01390

Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface

Ravishankar Sundararaman, Derek Vigil-Fowler and Kathleen Schwarz

Chem. Rev., 2022, 122, 10651
DOI: 10.1021/acs.chemrev.1c00800

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

Rongrong Yin, Bin Jiang and Hua Guo

ACS Catal., 2022, 12, 6486
DOI: 10.1021/acscatal.2c01598

Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface

Mark E. Bernard and Ian Harrison

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0193675

Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Bauke Smits, Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Jörg Meyer and Mark F. Somers

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0231559

O2 Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface

R.A.B. van Bree and G. J. Kroes

J. Phys. Chem. C, 2024, 128, 19182
DOI: 10.1021/acs.jpcc.4c05466

Surface recombination in Pyrex in oxygen DC glow discharges: mesoscopic modelling and comparison with experiments

Pedro Viegas, Jorge Silveira, Tiago Cunha Dias, Olivier Guaitella, Ana Sofía Morillo Candás and Vasco Guerra

Plasma Sources Sci. Technol., 2024, 33, 055003
DOI: 10.1088/1361-6595/ad4055

Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics

Jun Chen and Wei Zhuang

Chinese Journal of Chemical Physics, 2022, 35, 227
DOI: 10.1063/1674-0068/cjcp2201005

Scattering of H and D Atoms from Epitaxial Graphene at Zero Coverage Limit: An Experimental Benchmark for Theory

Hongyan Jiang, Yvonne Dorenkamp and Oliver Bünermann

J. Phys. Chem. C, 2025, 129, 3003
DOI: 10.1021/acs.jpcc.4c07734

Three-dimensional Langevin dynamics of N atom scattering from N-covered Ag(1 1 1)

Kai Kang, Khosrow Shakouri, Geert-Jan Kroes, Aart W. Kleyn and Jörg Meyer

Chemical Physics, 2022, 560, 111557
DOI: 10.1016/j.chemphys.2022.111557

Development of a detailed surface chemistry framework in DSMC

Krishnan Swaminathan Gopalan, Arnaud Borner and Kelly A. Stephani

Computers & Fluids, 2025, 292, 106525
DOI: 10.1016/j.compfluid.2024.106525

Six-Dimensional State-to-State Scattering of CO and NO from Au(111): A Comparison of Quantum and Quasi-Classical Dynamics

Longlong Xiong, Gang Meng, Dongzheng Yang and Bin Jiang

J. Phys. Chem. C, 2026, 130, 2171
DOI: 10.1021/acs.jpcc.5c07153

Influence of supercell size on Gas-Surface Scattering: A case study of CO scattering from Au(1 1 1)

Ce Hu, Qidong Lin, Hua Guo and Bin Jiang

Chemical Physics, 2022, 554, 111423
DOI: 10.1016/j.chemphys.2021.111423

Charge-Transfer-Controlled Quantum Dynamics of HCl Dissociation on the Ag/Au(111) Bimetallic Alloy Surface

Tianhui Liu, Tianze Peng, Bina Fu and Dong H. Zhang

J. Phys. Chem. Lett., 2023, 14, 9713
DOI: 10.1021/acs.jpclett.3c02556