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Papers matching “reactive force field” 22

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A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development
2022 ChemPhysChem article Physics and Astronomy Advanced Chemical Physics Studies Open access

Leonid Komissarov, Lukas Krep, Felix Schmalz, Wassja A. Kopp, Kai O. Leonhard, Toon Verstraelen

2

citations
Phase‐Field Simulations of Epitaxial Crystal Growth in Open Fractures With Reactive Lateral Flow
2023 Water Resources Research article Environmental Science CO2 Sequestration and Geologic Interactions Open access

Michael Späth, Michael A. Selzer, Benjamin Busch, Daniel Schneider, Christoph Hilgers, Janos Lajos Urai, +1 more

4

citations
Experimental study of roving configuration’s influence on the flow field in a full-scale transparent pultrusion injection box
2022 Journal of Composite Materials article Engineering Epoxy Resin Curing Processes

Christian Hopmann, Lorenz Wruck, Kai Fischer

2

citations
Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics
2020 ChemSystemsChem article Chemical Engineering Advanced Combustion Engine Technologies Open access

Lukas Krep, Wassja A. Kopp, Leif Christian Kröger, Malte Döntgen, Kai O. Leonhard

15

citations
Atomic Insights into Oxygen Vacancy Generation of Titania Nanoparticles via High-Temperature Gas-Phase Synthesis Routes
2025 Chemistry of Materials article Materials Science Catalytic Processes in Materials Science

Hu Meng, Qian Mao, Heinz G. Pitsch, Yihua Ren

2

citations
Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Materials Science Catalytic Processes in Materials Science Open access

Sahar Koritisani, Kazem Zhour, Gunjana Yadav, Abhishek Khetan

1

citations
Understanding the heating of ceria surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Materials Science Catalytic Processes in Materials Science Open access

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

0

citations
Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Materials Science Catalytic Processes in Materials Science Open access

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

0

citations
Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Materials Science Catalytic Processes in Materials Science Open access

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

0

citations
Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics
2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

Indu Sekhar Roy, Krep Lukas, Enia Léon Mudimu, Markus Towara, Kai O. Leonhard

0

citations
Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis
2024 International Journal of Chemical Kinetics article Chemical Engineering Advanced Combustion Engine Technologies Open access

Felix Schmalz, Wassja A. Kopp, Eirini Goudeli, Kai O. Leonhard

16

citations
Molecular mechanisms of PEEK/PTFE solid lubricants and application to rolling point contacts with PTFE-like friction and reduced lubricant consumption
2026 Tribology International article Engineering Tribology and Wear Analysis Open access

Stefan Peeters, Benjamin Klinghart, Merle Reimers, Marius Bürger, Eleonor Carberry, Leonhard Mayrhofer, +6 more

0

citations
Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects
2020 ACS Omega article Physics and Astronomy Advanced Chemical Physics Studies Open access

Felix Schmalz, Wassja A. Kopp, Leif Christian Kröger, Kai O. Leonhard

18

citations
Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis
2022 Carbon article Materials Science Catalytic Processes in Materials Science Open access

Dingyu Hou, Qian Mao, Yihua Ren, Kai Luo

11

citations
DNA as a model in polymer mechanochemistry
2026 RWTH Publications (RWTH Aachen) dissertation Physics and Astronomy Force Microscopy Techniques and Applications Open access

Johannes Hahmann

0

citations
Substrate topography as a powerful tool to modify glial cell biology and interactions
2024 Neural Regeneration Research article Neuroscience Nerve injury and regeneration Open access

Pascal Achenbach, Haktan Altinova, Gary Anthony Brook

0

citations
Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density–Potential Functional
2021 Journal of Chemical Theory and Computation article Chemistry Electrochemical Analysis and Applications

Jun Zh. Huang, Shengli Chen, Michael Hermann Eikerling

50

citations
A Combined Experimental and Atomistic Investigation of PTFE Double Transfer Film Formation and Lubrication in Rolling Point Contacts
2021 Tribology Letters article Engineering Adhesion, Friction, and Surface Interactions Open access

Stephan von Goeldel, Thomas Reichenbach, Florian König, Leonhard Mayrhofer, Gianpietro Moras, Georg Jacobs, +1 more

38

citations
Ion Selective Membranes
2021 Advanced Materials Technologies article Environmental Science Membrane Separation Technologies

Amir Razmjou, Matthias Weßling, Vicki Chen

13

citations
An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features
2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods

Ying Chen, Christoph Bannwarth

4

citations
Synthese und resistive Schaltmechanismen von Mott-Isolatoren basierend auf undotieren und Cr-dotierten Vanadiumoxid Dünnschichten als Funktion der Nanostruktur und der Materialeigenschaften
2020 RWTH Publications (RWTH Aachen) dissertation Materials Science Transition Metal Oxide Nanomaterials Open access

Jonathan A. J. Rupp

0

citations
An automated intermolecular reaction discovery approach relying on heuristic atom-partitioned frontier orbital features
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Ying Chen, Christoph Bannwarth

0

citations

22 results