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Papers matching “first-principles modeling” 66

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Introduction: Computational Electrochemistry
2022 Chemical Reviews editorial Energy Electrocatalysts for Energy Conversion Open access

Marc T. M. Koper, Adam Z. Weber, Karen Chan, Jun Jie Cheng

25

citations
Investigating Diffusion of Lithium Intercalated in Graphite By a Combination of Multiscale Modeling and NMR
2020 ECS Meeting Abstracts conference-abstract Engineering Advancements in Battery Materials

Cristina Grosu, Sandra Döpking, Steffen Merz, Chiara Panosetti, Peter Jakes, Simon Anniés, +3 more

0

citations
From Hybrid Mechanistic--Data-Driven Modeling Toward Neuro-Symbolic AI: What, Why, and How
2026 arXiv (Cornell University) preprint Computer Science Logic, Reasoning, and Knowledge Open access

Moein E. Samadi, Andreas Schuppert

0

citations
A Census of Archival X-Ray Spectra for Modeling Tidal Disruption Events
2023 Publications of the Astronomical Society of the Pacific article Physics and Astronomy Astrophysical Phenomena and Observations Open access

Aaron Goldtooth, Ann I. Zabludoff, Sixiang Wen, Peter Gustaaf Jonker, Nicholas Chamberlain Stone, Zheng Cao

7

citations
Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid–Liquid Interfaces
2025 ACS Physical Chemistry Au article Physics and Astronomy Advanced Chemical Physics Studies Open access

X. Wang, Jun Zh. Huang

3

citations
A spin model for intrinsic antiferromagnetic skyrmions on a triangular lattice
2023 Frontiers in Physics article Physics and Astronomy Magnetic properties of thin films Open access

Amal Aldarawsheh, Moritz Sallermann, Muayad Abusaa, Samir Lounis

10

citations
Organizing Principles for Moiré Quantum Matter
2026 arXiv (Cornell University) preprint Physics and Astronomy Topological Materials and Phenomena Open access

Qiaoling Xu, Yifan Gao, Tao Zhang, Ammon Fischer, Yi Jiang, Hanqi Pi, +13 more

0

citations
Phase Transitions in Attention: A Bayesian Theory of Copy Head Emergence
2026 arXiv (Cornell University) preprint Computer Science Topic Modeling Open access

Itay Lavie, Kirsten Fischer, Andrey Lekov, Frederic Van Maele, Zohar Ringel, Moritz Helias

0

citations
Unraveling Local Electrocatalytic Conditions with Theory and Computation
2023 other Energy Electrocatalysts for Energy Conversion

Jun Zh. Huang, Mohammad J. Eslamibidgoli, Michael Hermann Eikerling

1

citations
Uncertainty-Aware Predictive Safety Filters for Probabilistic Neural Network Dynamics
2026 arXiv (Cornell University) preprint Computer Science Reinforcement Learning in Robotics Open access

Bernd Frauenknecht, Lukas Kesper, Daniel Mayfrank, Henrik Hose, Sebastian Trimpe

0

citations
The edge of chaos: quantum field theory and deep neural networks
2022 SciPost Physics article Physics and Astronomy Theoretical and Computational Physics Open access

Kevin T. Grosvenor, Ro Jefferson

30

citations
The edge of chaos: quantum field theory and deep neural networks
2021 arXiv (Cornell University) preprint Physics and Astronomy Theoretical and Computational Physics Open access

Kevin T. Grosvenor, Ro Jefferson

0

citations
Report on scipost_202110_00024v1
2021 peer-review Physics and Astronomy Theoretical and Computational Physics Open access

Kevin T. Grosvenor, Ro Jefferson

0

citations
Classical Theory of Electron-Ion Correlations at Electrochemical Interfaces: Closing the Circuit from Double-Layer Charging to Ion Adsorption
2026 PRX Energy article Chemistry Electrostatics and Colloid Interactions Open access

Nils Bruch, Michael Hermann Eikerling, Tobias Binninger

3

citations
A Density Potential Functional Approach for Mesoscopic Metal-Solution Interfaces
2023 ECS Meeting Abstracts conference-abstract Physics and Astronomy Advanced Chemical Physics Studies

Jun Zh. Huang

0

citations
Sparse identification of physically plausible aggregation kernels for wet granulation processes
2026 Journal of Process Control article Engineering Control Systems and Identification Open access

Stefan Ruben Tölle, Lorenz Dörschel, Stefan Klinken-Uth, Alana Delvos, Jörg Breitkreutz, Heike Vallery, +1 more

0

citations
Theory of Electro-Ionic Perturbations at Supported Electrocatalyst Nanoparticles
2025 Physical Review Letters article Energy Electrocatalysts for Energy Conversion Open access

Yufan Zhang, Tobias Binninger, Jun Zh. Huang, Michael Hermann Eikerling

9

citations
Perovskite Oxide Interfaces Tailored by Cation Ordering Periodicities: Experimentally Resolved Atomic Structure and Predicted Magnetic Coupling
2026 ACS Applied Materials & Interfaces article Materials Science Electronic and Structural Properties of Oxides Open access

Jie Ren, Ping-Luen Ho, Lei Jin, Si‐Young Choi, Rafal E. Dunin‐Borkowski, Joachim Mayer, +4 more

0

citations
In-situ estimation of ice crystal properties at the South Pole using LED calibration data from the IceCube Neutrino Observatory
2022 preprint Physics and Astronomy Neutrino Physics Research Open access

M. Ackermann, Jenni Adams, Juanan Aguilar, M. Ahlers, Maryon Ahrens, Jean-Marco Alameddine, +91 more

15

citations
In situ estimation of ice crystal properties at the South Pole using LED calibration data from the IceCube Neutrino Observatory
2024 The cryosphere article Physics and Astronomy Neutrino Physics Research Open access

M. Ackermann, Jenni Adams, Juanan Aguilar, M. Ahlers, Maryon Ahrens, Jean-Marco Alameddine, +91 more

14

citations
Comment on tc-2022-174
2023 peer-review Physics and Astronomy Neutrino Physics Research Open access

Rasha Abbasi, Markus Ackermann, Jenni Adams, Juanan Aguilar, Markus Ahlers, Maryon Ahrens, +93 more

0

citations
Comment on tc-2022-174
2022 peer-review Physics and Astronomy Neutrino Physics Research Open access

Rasha U. Abbasi, M. Ackermann, Jenni Adams, Juanan Aguilar, M. Ahlers, Maryon Ahrens, +92 more

0

citations
Theory of electronic and ionic perturbations at supported electrocatalyst nanoparticles
2025 RWTH Publications (RWTH Aachen) dissertation Energy Electrocatalysts for Energy Conversion Open access

Yufan Zhang

0

citations
Moiré metrology of energy landscapes in van der Waals heterostructures
2021 Nature Communications article Materials Science 2D Materials and Applications Open access

97

citations
The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate
2021 Physical Chemistry Chemical Physics article Materials Science Advancements in Solid Oxide Fuel Cells Open access

Sebastian Eisele, Fabian M. Draber, Steffen Grieshammer

18

citations