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Papers matching “potential energy surface” 249

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Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry
2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies

Wassja A. Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, +1 more

11

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
Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry
2023 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Wassja A. Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, +1 more

0

citations
Convection‐Permitting ICON‐LAM Simulations for Renewable Energy Potential Estimates Over Southern Africa
2024 Journal of Geophysical Research Atmospheres article Environmental Science Climate variability and models Open access

Shuying Chen, Stefan Poll, Harrie‐Jan Hendricks Franssen, Heidi Heinrichs, Harry Vereecken, Klaus Goergen

9

citations
Theoretical analysis and kinetic modeling of hydrogen abstraction and addition of 1,3-cyclopentadiene and associated reactions on the C5H7 potential energy surface
2020 Combustion and Flame article Chemical Engineering Advanced Combustion Engine Technologies

Qian Mao, Liming Cai, Heinz G. Pitsch

18

citations
Variants of Surface Charges and Capacitances in Electrocatalysis: Insights from Density-Potential Functional Theory Embedded with an Implicit Chemisorption Model
2024 PRX Energy article Energy Electrocatalysts for Energy Conversion Open access

Jun Zh. Huang, Fabiola Domínguez-Flores, Marko Melander

19

citations
Investigating Energy-Dependent Anisotropy in Cosmic Rays with IceTop Surface Array.
2025 conference-paper Physics and Astronomy Astronomy and Astrophysical Research Open access

P. Desiati, Juan Carlos Diaz-Velez, Frank McNally, M. Ackermann, Jenni Adams, Sanjib Kumar Agarwalla, +89 more

0

citations
The Potential of Focusing Acoustic Retroreflectors for Architectural Surface Treatment
2023 Applied Sciences article Engineering Acoustic Wave Phenomena Research Open access

Densil A. Cabrera, Shuai Lu, Jonothan Holmes, Manuj Yadav

7

citations
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections
2024 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

Maximilian Fleck, Wassja A. Kopp, Narasimhan Viswanathan, Niels Hansen, Joachim Groß, Kai O. Leonhard

5

citations
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered-Rotor Corrections
2024 ChemRxiv preprint Engineering Aerospace Engineering and Control Systems Open access

Maximilian Fleck, Wassja A. Kopp, Narasimhan Viswanathan, Niels Hansen, Joachim Groß, Kai O. Leonhard

0

citations
Azobenzene isomerization on a reactive copper surface by efficient decoupling with bulky side groups
2024 Surface Science article Materials Science Photochromic and Fluorescence Chemistry Open access

Simon Jaekel, Ragnar S. Stoll, Fabian Berger, Stefan Hecht, Leonhard Grill

4

citations
Engineering the Thermal and Energy-Storage Properties in Quantum Dots Using Dominant Faceting: The Case Study of Silicon
2025 ACS Nano article Materials Science Silicon Nanostructures and Photoluminescence Open access

Pavel Galář, Jakub Kopenec, Robert Král, Filip Matějka, Petra Zemenová, Milan Dopita, +4 more

13

citations
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
2023 The Journal of Physical Chemistry Letters article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access

Philipp Pracht, Christoph Bannwarth

17

citations
The future of underground spatial planning and the resulting potential risks from the point of view of mining subsidence engineering
2020 International Journal of Mining Science and Technology article Engineering Underground infrastructure and sustainability Open access

Carolina Brücker, Axel Preuße

46

citations
Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials
2021 The Journal of Physical Chemistry Letters article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

Andrea Rizzi, Paolo Carloni, Michele Parrinello

44

citations
The Surface Velocity Response of a Tropical Glacier to Intra and Inter Annual Forcing, Cordillera Blanca, Peru
2021 Remote Sensing article Earth and Planetary Sciences Cryospheric studies and observations Open access

Andrew Kos, Florian Amann, Tazio Strozzi, Julian Osten, Florian Wellmann, Mohammadreza Jalali, +1 more

27

citations
Influence of the Relative Position of Powder–Gas Jet and Laser Beam on the Surface Properties of Inconel 625 Coatings Produced by Extreme High-Speed Laser Material Deposition (EHLA)
2023 Coatings article Engineering Additive Manufacturing Materials and Processes Open access

Matthias Brucki, Tobias Schmickler, Andrés Gasser, C. Haefner

10

citations
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
2022 Journal of Chemical Theory and Computation article Materials Science Photochromic and Fluorescence Chemistry

Philipp Pracht, Christoph Bannwarth

22

citations
Reduction of Heating Energy Demand by Combining Infrared Heaters and Infrared Reflective Walls
2024 Buildings article Engineering Building Energy and Comfort Optimization Open access

Lukas Anselm Wille, Björn Schiricke, Kai Gehrke, Bernhard Hoffschmidt

6

citations
Reduction of heating energy demand by combining IR heaters and IR reflective walls: An experimental study
2026 Energy and Buildings article Engineering Building Energy and Comfort Optimization Open access

Lukas Anselm Wille, Björn Schiricke, Kai Gehrke, Tobias Dehne, Bernhard Hoffschmidt

2

citations
Unified fatigue modeling in a gradient-extended two-surface damage-plasticity framework
2026 RWTH Publications (RWTH Aachen) dissertation Engineering Numerical methods in engineering Open access

Jian Zhang

0

citations
Process development and process adaption guidelines for the deposition of thin-walled structures with IN718 using extreme high-speed directed energy deposition (EHLA3D)
2023 Journal of Laser Applications article Engineering Additive Manufacturing Materials and Processes Open access

Min-Uh Ko, Thomas Schopphoven

9

citations
Strong and Weak 3D Topological Insulators Probed by Surface Science Methods
2020 physica status solidi (b) article Physics and Astronomy Topological Materials and Phenomena Open access

Marcus Liebmann, Gustav Bihlmayer, Łukasz Pluciński, Michael Ruck, Sven Just

5

citations
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks
2026 Physical Chemistry Chemical Physics article Materials Science Machine Learning in Materials Science Open access

Leonardo Rafael Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, +1 more

8

citations
Existence of BeCN 2 and Its First-Principles Phase Diagram: Be and C Introducing Structural Diversity
2022 Journal of the American Chemical Society article Materials Science MXene and MAX Phase Materials

Dong Luo, Ketao Yin, Richard Dronskowski

22

citations