A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules

Yongzhong Ouyang, Fei Ye and Yizeng Liang

Phys. Chem. Chem. Phys., 2009, 11, 6082
DOI: 10.1039/b821696g

Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

Umedjon Khalilov, Geoffrey Pourtois, Annemie Bogaerts, Adri C. T. van Duin and Erik C. Neyts

Nanoscale, 2013, 5, 719
DOI: 10.1039/C2NR32387G

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

Donato Fantauzzi, Jochen Bandlow, Lehel Sabo, Jonathan E. Mueller, Adri C. T. van Duin and Timo Jacob

Phys. Chem. Chem. Phys., 2014, 16, 23118
DOI: 10.1039/C4CP03111C

Characterization of the adsorption dynamics of trisodium citrate on gold in water solution

Susanna Monti, Giovanni Barcaro, Luca Sementa, Vincenzo Carravetta and Hans Ågren

RSC Adv., 2017, 7, 49655
DOI: 10.1039/C7RA10759E

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Md Mahbubul Islam, Alireza Ostadhossein, Oleg Borodin, A. Todd Yeates, William W. Tipton, Richard G. Hennig, Nitin Kumar and Adri C. T. van Duin

Phys. Chem. Chem. Phys., 2015, 17, 3383
DOI: 10.1039/C4CP04532G

The formation mechanism of Sc-based metallofullerenes: a molecular dynamics simulation study

Huichen Fan, Zhenyu Liu, Li-Hua Gan and Chun-Ru Wang

Phys. Chem. Chem. Phys., 2024, 26, 5499
DOI: 10.1039/D3CP05587F

Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage

Amar Deep Pathak, Silvia Nedea, Adri C. T. van Duin, Herbert Zondag, Camilo Rindt and David Smeulders

Phys. Chem. Chem. Phys., 2016, 18, 15838
DOI: 10.1039/C6CP02762H

Self-limiting stoichiometry in SnSe thin films

Jonathan R. Chin, Marshall B. Frye, Derrick Shao-Heng Liu, Maria Hilse, Ian C. Graham, Jeffrey Shallenberger, Ke Wang, Roman Engel-Herbert, Mengyi Wang, Yun Kyung Shin, Nadire Nayir, Adri C. T. van Duin and Lauren M. Garten

Nanoscale, 2023, 15, 9973
DOI: 10.1039/D3NR00645J

Development of the ReaxFFCBN reactive force field for the improved design of liquid CBN hydrogen storage materials

Sung Jin Pai, Byung Chul Yeo and Sang Soo Han

Phys. Chem. Chem. Phys., 2016, 18, 1818
DOI: 10.1039/C5CP05486A

Atomistics of the lithiation of oxidized silicon (SiOx) nanowires in reactive molecular dynamics simulations

Hyun Jung, Byung Chul Yeo, Kwang-Ryeol Lee and Sang Soo Han

Phys. Chem. Chem. Phys., 2016, 18, 32078
DOI: 10.1039/C6CP06158C

Low-temperature addition of hydrogen polysulfides to olefins: formation of 2,2′-dialkyl polysulfides from alk-1-enes and cyclic (poly)sulfides and polymeric organic sulfur compounds from α,ω-dienes

Wim de Graaf, Jaap S. Sinninghe Damsté and Jan W. de Leeuw

J. Chem. Soc., Perkin Trans. 1, 1995, 635
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Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

Pierre O. Hubin, Denis Jacquemin, Laurence Leherte, Jean-Marie André, Adri C. T. van Duin and Daniel P. Vercauteren

Theor Chem Acc, 2012, 131
DOI: 10.1007/s00214-012-1261-4

Hyperthermal Oxidation of Si(100)2×1 Surfaces: Effect of Growth Temperature

U. Khalilov, G. Pourtois, A. C. T. van Duin and E. C. Neyts

J. Phys. Chem. C, 2012, 116, 8649
DOI: 10.1021/jp300506g

Application of molecular dynamics calculations in the prediction of dynamical molecular properties

Adri C.T. van Duin and Steve R. Larter

Organic Geochemistry, 1998, 29, 1043
DOI: 10.1016/S0146-6380(98)00076-X

Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions

Seba AlAreeqi, Daniel Bahamon, Kyriaki Polychronopoulou and Lourdes F. Vega

Carbon, 2022, 196, 840
DOI: 10.1016/j.carbon.2022.05.035

ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives

Helena Osthues and Nikos L. Doltsinis

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0129699

The corrosion deterioration of reinforced passivation Film: The impact of defects

Dongshuai Hou, Kaixuan Zhang, Fen Hong, Shenrong Wu, Zhao Wang, Mengmeng Li and Muhan Wang

Applied Surface Science, 2022, 582, 152408
DOI: 10.1016/j.apsusc.2021.152408

JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields

Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O’Hearn, Adri C. T. van Duin, Kenneth M. Merz and Hasan Metin Aktulga

J. Chem. Theory Comput., 2022, 18, 5181
DOI: 10.1021/acs.jctc.2c00363

Extending and simplifying the electronegativity equalization method1Dedicated to Professor Herman van Bekkum on the occasion of his 65th birthday.1

Swie Lan Njo, Jianfen Fan and Bastiaan van de Graaf

Journal of Molecular Catalysis A: Chemical, 1998, 134, 79
DOI: 10.1016/S1381-1169(98)00024-7

Oxidation of Tungsten at Room Temperature Irradiated by Oxygen Plasma

Meral Sharkass, Swarit Dwivedi, Yun Kyung Shin, Martin Nieto-Perez, Adri C.T. van Duin and Predrag S. Krstic

J. Phys. Chem. C, 2024, 128, 16120
DOI: 10.1021/acs.jpcc.4c03664

Can We Control the Thickness of Ultrathin Silica Layers by Hyperthermal Silicon Oxidation at Room Temperature?

U. Khalilov, E. C. Neyts, G. Pourtois and Adri C. T. van Duin

J. Phys. Chem. C, 2011, 115, 24839
DOI: 10.1021/jp2082566

High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method

P. Bultinck, R. Vanholme, P. L. A. Popelier, F. De Proft and P. Geerlings

J. Phys. Chem. A, 2004, 108, 10359
DOI: 10.1021/jp046928l

Degradation of 5α-cholestane into dimethylperhydrophenanthrenes: an experimental and theoretical study

Mark A. Sugden, Adri C.T. van Duin and Geoffrey D. Abbott

Organic Geochemistry, 2004, 35, 1337
DOI: 10.1016/j.orggeochem.2004.05.003

Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium

F. J. Domínguez-Gutiérrez, P. S. Krstić, J. P. Allain, F. Bedoya, M. M. Islam, R. Lotfi and A. C. T. van Duin

Journal of Applied Physics, 2018, 123
DOI: 10.1063/1.5026415

Molecular dynamics simulation ofS. cerevisiaeglucan destruction by plasma ROS based on ReaxFF

Jingxian Cui, Tong Zhao, Liang Zou, Xiaolong Wang and Yuantao Zhang

J. Phys. D: Appl. Phys., 2018, 51, 355401
DOI: 10.1088/1361-6463/aad4ec

Influences of Brönsted Acidic Sites in H[Al]ZSM‐5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics

Jian‐Fen Fan, He‐Ming Xiao, B. van De Graaf, Qiu‐Xia Wang, S. L. Njo and Qi‐Ying Xia

Chin. J. Chem., 2002, 20, 638
DOI: 10.1002/cjoc.20020200704

ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts

Vjeran Gomzi, Iva Movre Šapić and Andrej Vidak

J. Phys. Chem. A, 2021, 125, 10649
DOI: 10.1021/acs.jpca.1c06939

Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin and Toon Verstraelen

J. Chem. Theory Comput., 2024, 20, 3779
DOI: 10.1021/acs.jctc.3c01009

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction

Pierre O. Hubin, Denis Jacquemin, Laurence Leherte and Daniel P. Vercauteren

J. Comput. Chem., 2016, 37, 2564
DOI: 10.1002/jcc.24481

Development of a ReaxFF reactive force-field modeling for magnesium nanoparticles and water system

Yong Zhang, Zheng Mei, Fang-Chao Hou, Xiao-Hong Wu, Yun-Hui Hou, Min Li, Jing Sun and Liang Song

Applied Surface Science, 2025, 700, 163207
DOI: 10.1016/j.apsusc.2025.163207

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Weiwei Zhang and Adri C. T. van Duin

J. Phys. Chem. B, 2018, 122, 4083
DOI: 10.1021/acs.jpcb.8b01127

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

Weiwei Zhang and Adri C. T. van Duin

J. Phys. Chem. B, 2017, 121, 6021
DOI: 10.1021/acs.jpcb.7b02548

Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion

Katheryn A. Penrod, Maximiliano Aldo Burgess, Dooman Akbarian, Ismaila Dabo, W. H. Hunter Woodward and Adri C. T. van Duin

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0064705

eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications

Md Jamil Hossain, Prashik Gaikwad, Yun Kyung Shin, Jessica A. Schulze, Katheryn A. Penrod, Meng Li, Yuxiao Lin, Gorakh Pawar and Adri C. T. van Duin

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01268-9

Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries

Md Jamil Hossain, Gorakh Pawar and Adri C. T. van Duin

J. Electrochem. Soc., 2022, 169, 110540
DOI: 10.1149/1945-7111/aca362

ReaxFF parameter optimization and reactive molecular dynamics simulation of cadmium metal

Yong Zhang, Ling-Chen Zhou, Fang-Chao Hou, Hao-Long Su, Jing Ye, Bo-Cong Chen, Jing Sun and Liang Song

Chemical Physics Letters, 2025, 862, 141864
DOI: 10.1016/j.cplett.2025.141864

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

Hasan Metin Aktulga, Sagar A. Pandit, Adri C. T. van Duin and Ananth Y. Grama

SIAM J. Sci. Comput., 2012, 34, C1
DOI: 10.1137/100808599

Conceptual Density Functional Theory

P. Geerlings, F. De Proft and W. Langenaeker

Chem. Rev., 2003, 103, 1793
DOI: 10.1021/cr990029p

Room-temperature solution processed silicon nanocluster: Theory prediction and experiment achievement

Dingyu Hou, Pengfei Li, Li-Ming Wang, Jun-Rong Zhang, Zongbo Zhang and Jian Jiang

Chemical Engineering Science, 2024, 300, 120610
DOI: 10.1016/j.ces.2024.120610

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

Hans S. Smalø, Per-Olof Åstrand and Lasse Jensen

The Journal of Chemical Physics, 2009, 131
DOI: 10.1063/1.3166142

Carbon‐based Flame Retardants for Polymers: A Bottom‐up Review

Guan Heng Yeoh, Ivan Miguel De Cachinho Cordeiro, Wei Wang, Cheng Wang, Anthony Chun Yin Yuen, Timothy Bo Yuan Chen, Juan Baena Vargas, Guangzhao Mao, Ulf Garbe and Hui Tong Chua

Advanced Materials, 2024
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Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

Thomas P. Senftle, Randall J. Meyer, Michael J. Janik and Adri C. T. van Duin

The Journal of Chemical Physics, 2013, 139
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An improved reactive force field parameter optimization framework based on simulated annealing and particle swarm optimization algorithms

Qinhao Sun, Jinhuan Zhong, Pengfei Shi, Huajie Xu and Yang Wang

Computational Materials Science, 2025, 251, 113776
DOI: 10.1016/j.commatsci.2025.113776

Concentration dependence of ethene diffusion in H[Al]ZSM-5 studied by molecular dynamics

Fan Jianfen, Wang Qiuxia, Gong Xuedong and Xiao Heming

Journal of Molecular Structure: THEOCHEM, 2003, 638, 129
DOI: 10.1016/S0166-1280(03)00558-X

A theoretical study of the effects governing the internal rotation process in allyl derivatives

Rois Benassi and Ferdinande Taddei

Journal of Molecular Structure: THEOCHEM, 1998, 430, 113
DOI: 10.1016/S0166-1280(98)90227-5

Unravelling Mango's mysteries: a kinetic scheme describing the diagenetic fate of C7-alkanes in petroleum systems

Adri C.T van Duin and Steve R Larter

Organic Geochemistry, 1997, 27, 597
DOI: 10.1016/S0146-6380(97)00068-5

Synergistic effect of physical and chemical reactions on friction behaviors of DLC films in humid air

Yaoze Wang, Liming Tan, Linyan Yang, Runhua Zhou and Lichun Bai

Materials Today Communications, 2022, 33, 104317
DOI: 10.1016/j.mtcomm.2022.104317

Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field

Amar M. Kamat, Adri C. T. van Duin and Alexei Yakovlev

J. Phys. Chem. A, 2010, 114, 12561
DOI: 10.1021/jp1080302

Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFFHD development

Mohammad Ebrahim Izadi, Ali Maghari, Weiwei Zhang and Adri C. T. van Duin

The Journal of Chemical Physics, 2020, 152
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EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics

Aravind Krishnamoorthy, Ankit Mishra, Deepak Kamal, Sungwook Hong, Ken-ichi Nomura, Subodh Tiwari, Aiichiro Nakano, Rajiv Kalia, Rampi Ramprasad and Priya Vashishta

SoftwareX, 2021, 13, 100663
DOI: 10.1016/j.softx.2021.100663

Clay and acid catalysed isomerisation and cyclisation reactions of highly branched isoprenoid (HBI) alkenes: implications for sedimentary reactions and distributions

Simon T Belt, W.Guy Allard, Janne Rintatalo, Lesley A Johns, Adri C.T van Duin and Steven J Rowland

Geochimica et Cosmochimica Acta, 2000, 64, 3337
DOI: 10.1016/S0016-7037(00)00444-0

Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)

Bin Liu, Mark T. Lusk, James F. Ely, Adri C.T. van Duin and William A. Goddard

Molecular Simulation, 2008, 34, 967
DOI: 10.1080/08927020802178609

Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

David Furman, Faina Dubnikova, Adri C. T. van Duin, Yehuda Zeiri and Ronnie Kosloff

J. Phys. Chem. C, 2016, 120, 4744
DOI: 10.1021/acs.jpcc.5b10812

Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides

Zhong-Zhi Yang, Xiao-Ting Lin and Dong-Xia Zhao

Chemical Physics, 2016, 472, 24
DOI: 10.1016/j.chemphys.2016.03.004

Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution

Susanna Monti, Vincenzo Carravetta and Hans Ågren

Small, 2016, 12, 6134
DOI: 10.1002/smll.201602275

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

Satyam Agrawalla and Adri C. T. van Duin

J. Phys. Chem. A, 2011, 115, 960
DOI: 10.1021/jp108325e

Development of ReaxFFSFOH Force Field for SF6‐H2O/O2 Hybrid System Based on Synergetic Optimization by CMA‐ES and MC Methodology

Heng Liu, Jingrui Wang, Qingmin Li and A. Manu Haddad

ChemistrySelect, 2021, 6, 4622
DOI: 10.1002/slct.202101174

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

Michael R. Weismiller, Adri C. T. van Duin, Jongguen Lee and Richard A. Yetter

J. Phys. Chem. A, 2010, 114, 5485
DOI: 10.1021/jp100136c

Classical Electrostatics for Biomolecular Simulations

G. Andrés Cisneros, Mikko Karttunen, Pengyu Ren and Celeste Sagui

Chem. Rev., 2014, 114, 779
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Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

Dong-Xia Zhao, Ling Yu, Li-Dong Gong, Cui Liu and Zhong-Zhi Yang

The Journal of Chemical Physics, 2011, 134
DOI: 10.1063/1.3590718

Activity, Selectivity, and Durability of Ruthenium Nanoparticle Catalysts for Ammonia Synthesis by Reactive Molecular Dynamics Simulation: The Size Effect

Sung-Yup Kim, Hong Woo Lee, Sung Jin Pai and Sang Soo Han

ACS Appl. Mater. Interfaces, 2018, 10, 26188
DOI: 10.1021/acsami.8b05070

Assessment of split-charge equilibration model for development of polarizable force fields

Konstantin S Smirnov

Modelling Simul. Mater. Sci. Eng., 2015, 23, 074006
DOI: 10.1088/0965-0393/23/7/074006

C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum

Yawei Gao, Wenbo Zhu, Tao Wang, Dundar E. Yilmaz and Adri. C. T. van Duin

J. Phys. Chem. C, 2022, 126, 11058
DOI: 10.1021/acs.jpcc.2c02043

Efficient global optimization of reactive force‐field parameters

Mark Dittner, Julian Müller, Hasan Metin Aktulga and Bernd Hartke

J Comput Chem, 2015, 36, 1550
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Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures

Bo Zhang, Adri C. T. van Duin and J Karl Johnson

J. Phys. Chem. B, 2014, 118, 12008
DOI: 10.1021/jp5054277

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

Jejoon Yeon and Adri C. T. van Duin

J. Phys. Chem. C, 2016, 120, 305
DOI: 10.1021/acs.jpcc.5b09784

Adsorption and Desorption of H2 on Graphite by Molecular Dynamics Simulations

J.-M. Simon, O.-E. Haas and S. Kjelstrup

J. Phys. Chem. C, 2010, 114, 10212
DOI: 10.1021/jp1011022

Study of Metal/Epoxy Interfaces between Epoxy Precursors and Metal Surfaces Using a Newly Developed Reactive Force Field for Alumina–Amine Adhesion

F. O. Valega Mackenzie and B. J. Thijsse

J. Phys. Chem. C, 2015, 119, 4796
DOI: 10.1021/jp5105328

Bridging atomistic simulations and experiments via virtual diffraction: understanding homophase grain boundary and heterophase interface structures

Shawn P. Coleman, Mark A. Tschopp, Christopher R. Weinberger and Douglas E. Spearot

J Mater Sci, 2016, 51, 1251
DOI: 10.1007/s10853-015-9087-9

ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems

Sam Cheung, Wei-Qiao Deng, Adri C. T. van Duin and William A. Goddard

J. Phys. Chem. A, 2005, 109, 851
DOI: 10.1021/jp0460184

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Michael Freitas Gustavo and Toon Verstraelen

J Cheminform, 2022, 14
DOI: 10.1186/s13321-022-00581-z

Molecular mechanics calculations on the N,N-diethyl-3,5-dimethylpiperidinium ions in MEL and MFI

Swie Lan Njo, Jan Henk Koegler, Henk van Koningsveld and Bastiaan van de Graaf

Microporous Materials, 1997, 8, 223
DOI: 10.1016/S0927-6513(96)00075-2

Molecular dynamics simulation of ethene adsorption, polarization and diffusion in three kinds of zeolites

Jianfen Fan, Heming Xiao, B. van de Graaf and S. L. Njo

Chin. Sci. Bull., 1999, 44, 598
DOI: 10.1007/BF03182716

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium‐Ion Batteries**

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Beßner, Adri C. T. van Duin and Timo Jacob

ChemSusChem, 2023, 16
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Molecular Dynamics and Machine Learning in Catalysts

Wenxiang Liu, Yang Zhu, Yongqiang Wu, Cen Chen, Yang Hong, Yanan Yue, Jingchao Zhang and Bo Hou

Catalysts, 2021, 11, 1129
DOI: 10.3390/catal11091129

Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces

P. S. Krstic, E. T. Ostrowski, S. Dwivedi, S. Abe, A. Maan, A. C. T. van Duin and B. E. Koel

Journal of Applied Physics, 2023, 134
DOI: 10.1063/5.0149502

Reactive force field simulations of silicon clusters

Giovanni Barcaro, Vincenzo Carravetta, Luca Sementa and Susanna Monti

Advances in Physics: X, 2019, 4, 1634487
DOI: 10.1080/23746149.2019.1634487

Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields

David Furman, Benny Carmeli, Yehuda Zeiri and Ronnie Kosloff

J. Chem. Theory Comput., 2018, 14, 3100
DOI: 10.1021/acs.jctc.7b01272

Automated ReaxFF parametrization using machine learning

Chaitanya M. Daksha, Jejoon Yeon, Sanjib C. Chowdhury and John W. Gillespie Jr.

Computational Materials Science, 2021, 187, 110107
DOI: 10.1016/j.commatsci.2020.110107

Novel aspects of the diagenesis of Δ7-5α-sterenes as revealed by a combined molecular mechanics calculations and laboratory simulations approach

Adri C.T. van Duin, Torren M. Peakman, Jan W. de Leeuw and Bastiaan van de Graaf

Organic Geochemistry, 1996, 24, 473
DOI: 10.1016/0146-6380(96)00050-2

Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System

Evangelos Voyiatzis and Roman Stepanyan

J. Phys. Chem. B, 2022, 126, 7027
DOI: 10.1021/acs.jpcb.2c03620

Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

Stijn Huygh, Annemie Bogaerts, Adri C.T. van Duin and Erik C. Neyts

Computational Materials Science, 2014, 95, 579
DOI: 10.1016/j.commatsci.2014.07.056

Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes

Joshua D. Deetz and Roland Faller

J. Phys. Chem. B, 2014, 118, 10966
DOI: 10.1021/jp504138r

Atomistic origin of mechanochemical NH3 synthesis on Fe catalysts

Hong Woo Lee, Ga-Un Jeong, Min-Cheol Kim, Donghun Kim, Sooyeon Kim and Sang Soo Han

International Journal of Hydrogen Energy, 2023, 48, 3931
DOI: 10.1016/j.ijhydene.2022.10.193

Molecular mechanics studies of TBA and TPA in MEL and MFI

Erik de Vos Burchart, Henk van Koningsveld and Bastiaan van de Graaf

Microporous Materials, 1997, 8, 215
DOI: 10.1016/S0927-6513(96)00072-7

Semi-empirical atomic charges for use in computational chemistry of molecular sieves

Jaap N. Louwen and Eelco T.C. Vogt

Journal of Molecular Catalysis A: Chemical, 1998, 134, 63
DOI: 10.1016/S1381-1169(98)00023-5

Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides

Dooman Akbarian, Hossein Hamedi, Behzad Damirchi, Dundar E. Yilmaz, Katheryn Penrod, W.H. Hunter Woodward, Jonathan Moore, Michael T. Lanagan and Adri C.T. van Duin

Polymer, 2019, 183, 121901
DOI: 10.1016/j.polymer.2019.121901

Aqueous Stability of Metal–Organic Frameworks Using ReaxFF-Based Metadynamics Simulations

Yongjian Yang, Yun Kyung Shin, Hideaki Ooe, Xinyang Yin, Xueyi Zhang, Adri C. T. van Duin, Yasuhiro Murase and John C. Mauro

J. Phys. Chem. B, 2023, 127, 6374
DOI: 10.1021/acs.jpcb.3c00563

Development of the ReaxFF reactive force field for aluminum–molybdenum alloy

Wen-Xiong Song and Shi-Jin Zhao

J. Mater. Res., 2013, 28, 1155
DOI: 10.1557/jmr.2013.66

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Kimberly Chenoweth, Adri C. T. van Duin, Petter Persson, Mu-Jeng Cheng, Jonas Oxgaard and William A. Goddard

J. Phys. Chem. C, 2008, 112, 14645
DOI: 10.1021/jp802134x

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

M. Mirakhory, A. Majumdar, M. Ihme and A. C. T. van Duin

The Journal of Chemical Physics, 2025, 162
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ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion

Michael R Weismiller, Chad E Junkermeier, Michael F Russo, Michael R Salazar, Dmitry Bedrov and Adri C T van Duin

Modelling Simul. Mater. Sci. Eng., 2015, 23, 074007
DOI: 10.1088/0965-0393/23/7/074007

Early diagenesis of bacteriohopanepolyol derivatives: Formation of fossil homohopanoids

Jaap S. Sinninghe Damsté, Adri C.T. Van Duin, David Hollander, Math E.L. Kohnen and Jan W. De Leeuw

Geochimica et Cosmochimica Acta, 1995, 59, 5141
DOI: 10.1016/0016-7037(95)00338-X

The diagenetic continuum of hopanoid hydrocarbon transformation from early diagenesis into the oil window

Dane P. Synnott, Lorenz Schwark, Keith Dewing, Emma L. Percy and Per Kent Pedersen

Geochimica et Cosmochimica Acta, 2021, 308, 136
DOI: 10.1016/j.gca.2021.06.005

Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations

Negar Amiri and Hassan Behnejad

The Journal of Chemical Physics, 2016, 144
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Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design a Self-Healing Cathode Electrolyte Interphase

Mahdi Khajeh Talkhoncheh, Hamed Ghods, Mahsa Doosthosseini, Jeffrey Silberberg, Iacovos Kyprianou and Adri C. T. van Duin

J. Phys. Chem. C, 2024, 128, 6538
DOI: 10.1021/acs.jpcc.3c07242

New ReaxFF Reactive Force Field Optimized for Vibrational and Thermal Properties of Molybdenum Disulfide

Tao Wang, Juan M. Marmolejo-Tejada, Martín A. Mosquera, Vincent H. Crespi and Adri C. T. van Duin

J. Phys. Chem. Lett., 2025, 16, 4529
DOI: 10.1021/acs.jpclett.5c00464

Simulation of Pore Width and Pore Charge Effects on Selectivities of CO2 vs. H2 from a Syngas-like Mixture in Carbon Mesopores

Thuat T. Trinh, Thijs J.H. Vlugt, May-Britt Hägg, Dick Bedeaux and Signe Kjelstrup

Energy Procedia, 2015, 64, 150
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Mechanistic Insights into the Evolution of Graphitic Carbon from Sulfur Containing Polar Aromatic Feedstock

Md Shahriar Nahian, Rafiuzzaman Pritom and Md Mahbubul Islam

ACS Appl. Mater. Interfaces, 2024
DOI: 10.1021/acsami.4c12324

Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

Md Jamil Hossain, Gorakh Pawar, Boryann Liaw, Kevin L. Gering, Eric J. Dufek and Adri C. T. van Duin

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0003333

Parameterization of a reactive force field using a Monte Carlo algorithm

E. Iype, M. Hütter, A. P. J. Jansen, S. V. Nedea and C. C. M. Rindt

J Comput Chem, 2013, 34, 1143
DOI: 10.1002/jcc.23246

Experimental and simulated infrared spectroscopic studies of the interaction of ethylene on a MFI zeolite

V. Bernardet, A. Decrette, J. M. Simon *, O. Bertrand, G. Weber and J. P. Bellat

Molecular Physics, 2004, 102, 1859
DOI: 10.1080/0026897042000274757

Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field

Chenyu Zou, Yun Kyung Shin, Adri C.T. van Duin, Huazhi Fang and Zi-Kui Liu

Acta Materialia, 2015, 83, 102
DOI: 10.1016/j.actamat.2014.09.047

Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics

Susanna Monti, Vincenzo Carravetta and Hans Ågren

J. Phys. Chem. Lett., 2016, 7, 272
DOI: 10.1021/acs.jpclett.5b02769

Carbon monoxide release mechanism in cellulose combustion using reactive forcefield

Huali Hao, Cheuk Lun Chow and Denvid Lau

Fuel, 2020, 269, 117422
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Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2

Karen Mohammadtabar, Enrique Guerrero, Sergio Romero Garcia, Yun Kyung Shin, Adri C. T. van Duin, David A. Strubbe and Ashlie Martini

J. Phys. Chem. C, 2023, 127, 12171
DOI: 10.1021/acs.jpcc.3c00668

A reactive force field (ReaxFF) for zinc oxide

David Raymand, Adri C.T. van Duin, Micael Baudin and Kersti Hermansson

Surface Science, 2008, 602, 1020
DOI: 10.1016/j.susc.2007.12.023

A reactive force field for lithium–aluminum silicates with applications to eucryptite phases

Badri Narayanan, Adri C T van Duin, Branden B Kappes, Ivar E Reimanis and Cristian V Ciobanu

Modelling Simul. Mater. Sci. Eng., 2012, 20, 015002
DOI: 10.1088/0965-0393/20/1/015002

Atomistic simulation of initial stages of iron corrosion in pure water using reactive molecular dynamics

Hossein DorMohammadi, Qin Pang, Líney Árnadóttir and O. Burkan Isgor

Computational Materials Science, 2018, 145, 126
DOI: 10.1016/j.commatsci.2017.12.044

Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation

Craig J. Tainter and George C. Schatz

J. Phys. Chem. C, 2016, 120, 2950
DOI: 10.1021/acs.jpcc.5b09511

ReaxFF reactive force field development and application for molecular dynamics simulations of heptafluoroisobutyronitrile thermal decomposition

Yue Liu, Jiayi Hu, Hua Hou and Baoshan Wang

Chemical Physics Letters, 2020, 751, 137554
DOI: 10.1016/j.cplett.2020.137554

Self-Limiting Oxidation in Small-Diameter Si Nanowires

U. Khalilov, G. Pourtois, A. C. T. van Duin and E. C. Neyts

Chem. Mater., 2012, 24, 2141
DOI: 10.1021/cm300707x

Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules

Federico A. Soria, Weiwei Zhang, Patricia A. Paredes-Olivera, Adri. C. T. van Duin and Eduardo M. Patrito

J. Phys. Chem. C, 2018, 122, 23515
DOI: 10.1021/acs.jpcc.8b07075

A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations

Thomas P. Senftle, Michael J. Janik and Adri C. T. van Duin

J. Phys. Chem. C, 2014, 118, 4967
DOI: 10.1021/jp411015a

Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Qian Mao, Muye Feng, Xi Zhuo Jiang, Yihua Ren, Kai H. Luo and Adri C.T. van Duin

Progress in Energy and Combustion Science, 2023, 97, 101084
DOI: 10.1016/j.pecs.2023.101084

Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations

Erik C. Neyts, Yasushi Shibuta, Adri C. T. van Duin and Annemie Bogaerts

ACS Nano, 2010, 4, 6665
DOI: 10.1021/nn102095y

Reactive Potential for the Simulation of Active Brazing of a Ceramic–Metal Interface

Eric Rothchild, Diana M. van Duin, Malgorzata Kowalik, Ian Winter, Anne Grillet, Adri C. T. van Duin and Michael Chandross

J. Phys. Chem. C, 2025, 129, 11051
DOI: 10.1021/acs.jpcc.5c00228

The formation mechanisms of amorphous bands of boron carbide nanopillars under uniaxial compressions and their effects on mechanical properties from molecular dynamics simulation

Xianming Li, Lisheng Liu, Hai Mei, Shuang Xu, Jun Li and Jinyong Zhang

Computational Materials Science, 2021, 199, 110708
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Potential energy functions

Thomas A Halgren

Current Opinion in Structural Biology, 1995, 5, 205
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Multiobjective genetic training and uncertainty quantification of reactive force fields

Ankit Mishra, Sungwook Hong, Pankaj Rajak, Chunyang Sheng, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano and Priya Vashishta

npj Comput Mater, 2018, 4
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Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

Sriram Goverapet Srinivasan, Adri C. T. van Duin and P. Ganesh

J. Phys. Chem. A, 2015, 119, 571
DOI: 10.1021/jp510274e

A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges

Imre Berente, Eszter Czinki and Gábor Náray‐szabó

J Comput Chem, 2007, 28, 1936
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A reactive force field molecular dynamics simulation of the dynamic properties of hydrogen bonding in supercritical water

Liqiang Ai, Yusi Zhou and Min Chen

Journal of Molecular Liquids, 2019, 276, 83
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Simulation strategies for ReaxFF molecular dynamics in coal pyrolysis applications: A review

Shuaihong Liu, Lihong Wei, Qian Zhou, Tianhua Yang, Shaobai Li and Quan Zhou

Journal of Analytical and Applied Pyrolysis, 2023, 170, 105882
DOI: 10.1016/j.jaap.2023.105882

Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review

Yuxiang Zhou, Ting Yan and Weiguo Pan

Int J Energy Res, 2021, 45, 9719
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Molecular-scale elucidating of lignocellulose biomass char steam gasification for ultimately converting to syngas

Xun Zou, Ming Zhai, Bisheng Wang, Li Guo and Yu Zhang

Fuel Processing Technology, 2022, 236, 107430
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Remarkable enhancement of thermal conductivity induced by coordination transition in SiO2 thin films

Mingyang Kong, Zhichun Liu, Haigang Wang, Dezhi Xu, Hanbin Wang, Zhipeng Zhao, Zhengxing Huang and Junsheng Liang

J Mater Sci, 2024, 59, 20325
DOI: 10.1007/s10853-024-10391-3

Formation of AlFx Gaseous Phases during High Temperature Etching: A Reactive Force Field Based Molecular Dynamics Study

Yongli Liu, Yang Qi, Xianwei Hu and Adri C. T. van Duin

J. Phys. Chem. C, 2019, 123, 16823
DOI: 10.1021/acs.jpcc.9b03957

Surface Self-Diffusion and Mean Displacement of Hydrogen on Graphite and a PEM Fuel Cell Catalyst Support

Ole-Erich Haas, Jean Marc Simon and Signe Kjelstrup

J. Phys. Chem. C, 2009, 113, 20281
DOI: 10.1021/jp902491s

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

Jonathan E. Mueller, Adri C. T. van Duin and William A. Goddard

J. Phys. Chem. C, 2010, 114, 4939
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Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

Luke W. Bertels, Lucas B. Newcomb, Mohammad Alaghemandi, Jason R. Green and Martin Head-Gordon

J. Phys. Chem. A, 2020, 124, 5631
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Simulation of the optical coating deposition

Fedor Grigoriev, Vladimir Sulimov and Alexander Tikhonravov

Advanced Optical Technologies, 2018, 7, 13
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Comparison of Ethene Diffusion Characteristics in H[Al]ZSM‐5 at 300 K and 400 K by Molecular Dynamics

Jtan‐Fen Fan, Qi‐Ying Xia, Xue‐Dong Gong and He‐Ming Xiao

Chin. J. Chem., 2001, 19, 251
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Adsorptive Separation of Isobutene and Isobutane on Cu3(BTC)2

Martin Hartmann, Sebastian Kunz, Dieter Himsl, Oliver Tangermann, Stefan Ernst and Alex Wagener

Langmuir, 2008, 24, 8634
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Identifying Adhesion Properties at Si/Polymer Interfaces with ReaxFF

Manav Bhati and Thomas P. Senftle

J. Phys. Chem. C, 2019, 123, 27036
DOI: 10.1021/acs.jpcc.9b08216

Tunable Morphologies of Fe‐Embedded Cr‐MOF Derived Catalyst for Efficient CO2 Hydrogenation

Swarit Dwivedi, Vignesh Pakkiam, Rajan Lakshman, Sanje Mahasivam, Malgorzata Kowalik, Alan L. Chaffee, Adri C.T. van Duin, Akshat Tanksale and Nikhil V. Medhekar

ChemCatChem, 2025
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Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics

Giovanni Barcaro, Susanna Monti, Luca Sementa and Vincenzo Carravetta

J. Chem. Theory Comput., 2019, 15, 2010
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Effects of partitioned enthalpy of mixing on glass-forming ability

Wen-Xiong Song and Shi-Jin Zhao

The Journal of Chemical Physics, 2015, 142
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Proline and hydroxyproline zwitterions—an ab initio study

P. Tarakeshwar and S. Manogaran

Journal of Molecular Structure: THEOCHEM, 1997, 417, 255
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Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems

Michał Kański, Dawid Maciążek, Zbigniew Postawa, Chowdhury M. Ashraf, Adri C. T. van Duin and Barbara J. Garrison

J. Phys. Chem. Lett., 2018, 9, 359
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Atomistic Modeling of Alumina/Epoxy Adhesion

F.O. Valega Mackenzie and B. J. Thijsse

MRS Proc., 2013, 1526
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ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems

Adri C. T. van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu and William A. Goddard

J. Phys. Chem. A, 2003, 107, 3803
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Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method

Chenyu Zou, Adri C. T. van Duin and Dan C. Sorescu

Top Catal, 2012, 55, 391
DOI: 10.1007/s11244-012-9796-0

Hyperthermal Oxygen Interacting with Silicon Surfaces: Adsorption, Implantation, and Damage Creation

E. C. Neyts, U. Khalilov, G. Pourtois and A. C. T. van Duin

J. Phys. Chem. C, 2011, 115, 4818
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Development of the ReaxFF Reactive Force-Field Description of Gold Oxides

I. G. Shuttleworth

J. Phys. Chem. C, 2017, 121, 25255
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Atomistic mechanisms of chemical mechanical polishing of diamond (1 0 0) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)

Xiaoguang Guo, Song Yuan, Xiaoli Wang, Zhuji Jin and Renke Kang

Computational Materials Science, 2019, 157, 99
DOI: 10.1016/j.commatsci.2018.10.041

Review on Characterization of Biochar Derived from Biomass Pyrolysis via Reactive Molecular Dynamics Simulations

Zhong Hu and Lin Wei

J. Compos. Sci., 2023, 7, 354
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Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations

Maddalena D’Amore, Moon Young Yang, Tridip Das, Anna Maria Ferrari, Minho M. Kim, Riccardo Rocca, Mauro Sgroi, Alessandro Fortunelli and William A. Goddard

J. Phys. Chem. C, 2023, 127, 22880
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Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach

Jenn-Kun Kuo, Yu-Ting Tsai, Pei-Hsing Huang, Chien-Hui Lee and Chun-Hung Lin

J Mol Model, 2023, 29
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Confinement of Acetonitrile Molecules in Mordenite. A Computer Modeling Study

Konstantin S. Smirnov and Frédéric Thibault-Starzyk

J. Phys. Chem. B, 1999, 103, 8595
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Thermal decomposition of vegetable insulating oils from reactive molecular dynamics

Yue Liu, Hua Hou and Baoshan Wang

Chemical Physics Letters, 2020, 746, 137284
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Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

Chowdhury Ashraf and Adri C.T. van Duin

J. Phys. Chem. A, 2017, 121, 1051
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Modeling and simulations for 2D materials: a ReaxFF perspective

Nadire Nayir, Qian Mao, Tao Wang, Malgorzata Kowalik, Yuwei Zhang, Mengyi Wang, Swarit Dwivedi, Ga-Un Jeong, Yun Kyung Shin and Adri van Duin

2D Mater., 2023, 10, 032002
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A kinetic calculation method of homohopanoid maturation: Applications in the reconstruction of burial histories of sedimentary basins

Adri C.T. van Duin, Jaap S. Sinninghe Damsté, Martin P. Kodpmans, Bastiaan van de Graaf and Jan W. de Leeuw

Geochimica et Cosmochimica Acta, 1997, 61, 2409
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Multiple Objective NSGA-II-Based Optimization Program and Its Application in Reactive Force Field for 2,4,6-Trinitrotoluene Diffusion in the Aqueous Phase

Guan Zhang, Jin Li and Zongkuan Liu

J. Phys. Chem. C, 2019, 123, 19962
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Insights into the π – π interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers

Robert Benda, Gaël Zucchi, Eric Cancès and Bérengère Lebental

The Journal of Chemical Physics, 2020, 152
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ReaxFF: A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin, Siddharth Dasgupta, Francois Lorant and William A. Goddard

J. Phys. Chem. A, 2001, 105, 9396
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Global optimization of parameters in the reactive force field ReaxFF for SiOH

Henrik R. Larsson, Adri C. T. van Duin and Bernd Hartke

J. Comput. Chem., 2013, 34, 2178
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Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study

Amar Deep Pathak, Silvia Nedea, Herbert Zondag, Camilo Rindt and David Smeulders

European Journal of Mechanics - B/Fluids, 2017, 64, 93
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Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion

Seung Ho Hahn, Jessica Rimsza, Louise Criscenti, Wei Sun, Lu Deng, Jincheng Du, Tao Liang, Susan B. Sinnott and Adri C. T. van Duin

J. Phys. Chem. C, 2018, 122, 19613
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Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

Yingchun Zhang, Xiandong Liu, Adri C. T. van Duin, Xiancai Lu and Evert Jan Meijer

The Journal of Chemical Physics, 2024, 160
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ReaxFF Study of Surface Chemical Reactions between α-Al2O3 Substrates and H2O/H2 Gas-Phase Molecules

Yuwei Zhang, Nadire Nayir, Yun Kyung Shin, Qian Mao, Ga-Un Jeong, Chen Chen, Joan M. Redwing and Adri C. T. van Duin

J. Phys. Chem. C, 2024, 128, 18767
DOI: 10.1021/acs.jpcc.4c04669

Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes

Kevin D. Nielson, Adri C. T. van Duin, Jonas Oxgaard, Wei-Qiao Deng and William A. Goddard

J. Phys. Chem. A, 2005, 109, 493
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The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Sang Soo Han, Jeung Ku Kang, Hyuck Mo Lee, Adri C. T. van Duin and William A. Goddard

The Journal of Chemical Physics, 2005, 123
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ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

Md Mahbubul Islam, Vyacheslav S. Bryantsev and Adri C. T. van Duin

J. Electrochem. Soc., 2014, 161, E3009
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Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature

Qingfu Huang, Guixiang Li, Junjie Wang, Bo Niu, Fang Fang, Dongliang Quan, Donghui Long and Yayun Zhang

J. Phys. Chem. A, 2024, 128, 2487
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Optimization of a New Reactive Force Field for Silver-Based Materials

Clement Dulong, Bruno Madebene, Susanna Monti and Johannes Richardi

J. Chem. Theory Comput., 2020, 16, 7089
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Diamond nanoscale surface processing and tribochemical wear mechanism

Song Yuan, Xiaoguang Guo, Menggang Lu, Zhuji Jin, Renke Kang and Dongming Guo

Diamond and Related Materials, 2019, 94, 8
DOI: 10.1016/j.diamond.2019.02.012

Molecular dynamics simulation of ethene diffusion in MFI and H[Al]ZSM-5

F Jianfen, B van de Graaf, H.M Xiao and S.L Njo

Journal of Molecular Structure: THEOCHEM, 1999, 492, 133
DOI: 10.1016/S0166-1280(99)00158-X

The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations

P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, M. Waroquier and J. P. Tollenaere

J. Phys. Chem. A, 2002, 106, 7887
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Reactive force field-based molecular dynamics simulation of the interaction between plasma reactive oxygen species and the receptor-binding domain of the spike protein in the capsid protein of SARS-CoV-2

Huichao Wang, Tong Zhao, Shuhui Yang, Liang Zou, Xiaolong Wang and Yuantao Zhang

J. Phys. D: Appl. Phys., 2022, 55, 095401
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INDEEDopt: a deep learning-based ReaxFF parameterization framework

Mert Y. Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta and Adri C. T. van Duin

npj Comput Mater, 2021, 7
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Valence state parameters of all transition metal atoms in metalloproteins—development of ABEEMσπ fluctuating charge force field

Zhong‐Zhi Yang, Jian‐Jiang Wang and Dong‐Xia Zhao

J Comput Chem, 2014, 35, 1690
DOI: 10.1002/jcc.23676

Effect of temperature on the degradation of glyphosate by Mn-oxide: Products and pathways of degradation

Spencer R. Moller, Adam F. Wallace, Rumana Zahir, Abrar Quadery and Deb P. Jaisi

Journal of Hazardous Materials, 2024, 461, 132467
DOI: 10.1016/j.jhazmat.2023.132467

Selective biodegradation of extended hopanes to 25-norhopanes in petroleum reservoirs. Insights from molecular mechanics

Kenneth E. Peters, J.Michael Moldowan, Mark A. McCaffrey and Frederick J. Fago

Organic Geochemistry, 1996, 24, 765
DOI: 10.1016/S0146-6380(96)00086-1

Inherent Dipole Layer Formation Driven by Surface Energy at Nonplanar Dielectric Interface

Yu Fang, Wen-Jay Lee, An-Chen Yang, Guan-Peng Chen, Nan-Yow Chen and Kuo-Hsing Kao

IEEE Trans. Electron Devices, 2021, 68, 294
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An improved meta-heuristic algorithm for developing high-quality ReaxFF force fields of Fe/Ni transition metals and alloys

Mingming Shi, Xinli Jiang, Yujin Hu, Ling Ling and Xuelin Wang

Computational Materials Science, 2023, 221, 112083
DOI: 10.1016/j.commatsci.2023.112083

In-depth understanding of the microscopic mechanism of biochar carbonaceous structures during thermochemical conversion: Pyrolysis, combustion and gasification

Xun Zou, Ming Zhai, Guannan Liu, Tongyao Wang, Li Guo, Yu Zhang and Rabia Liaquat

Fuel, 2024, 361, 130732
DOI: 10.1016/j.fuel.2023.130732

Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach

Xin Li, Vincenzo Carravetta, Cui Li, Susanna Monti, Zilvinas Rinkevicius and Hans Ågren

J. Chem. Theory Comput., 2016, 12, 3325
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Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller, William A. Goddard and Adri C. T. van Duin

J. Phys. Chem. C, 2021, 125, 19455
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ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

Peter Broqvist, Jolla Kullgren, Matthew J. Wolf, Adri C. T. van Duin and Kersti Hermansson

J. Phys. Chem. C, 2015, 119, 13598
DOI: 10.1021/acs.jpcc.5b01597

Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

Jejoon Yeon, Heather L. Adams, Chad E. Junkermeier, Adri C. T. van Duin, Wilfred T. Tysoe and Ashlie Martini

J. Phys. Chem. B, 2018, 122, 888
DOI: 10.1021/acs.jpcb.7b06976

Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina

Hao Zhao and Fernando Bresme

J. Chem. Theory Comput., 2024
DOI: 10.1021/acs.jctc.4c00628

Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO

A. Lloyd, D. Cornil, A.C.T. van Duin, D. van Duin, R. Smith, S.D. Kenny, J. Cornil and D. Beljonne

Surface Science, 2016, 645, 67
DOI: 10.1016/j.susc.2015.11.009

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

Julian Müller and Bernd Hartke

J. Chem. Theory Comput., 2016, 12, 3913
DOI: 10.1021/acs.jctc.6b00461

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Kimberly Chenoweth, Adri C. T. van Duin and William A. Goddard

J. Phys. Chem. A, 2008, 112, 1040
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Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses

Alexander S. Côté, Alastair N. Cormack and Antonio Tilocca

J Mater Sci, 2017, 52, 9006
DOI: 10.1007/s10853-017-1009-6

Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

Sungwook Hong and Adri C. T. van Duin

J. Phys. Chem. C, 2016, 120, 9464
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eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Md Mahbubul Islam, Grigory Kolesov, Toon Verstraelen, Efthimios Kaxiras and Adri C. T. van Duin

J. Chem. Theory Comput., 2016, 12, 3463
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Boosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling

Shuang Li, Siyuan Yang, Sibing Chen, Wei Zheng, Zejian Dong, Langli Luo, Weiwei Zhang and Xing Chen

J. Chem. Theory Comput., 2025, 21, 4652
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ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

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