Chemical Physics

Authors and titles for recent submissions

• Thu, 21 Nov 2024
• Wed, 20 Nov 2024
• Tue, 19 Nov 2024
• Mon, 18 Nov 2024
• Fri, 15 Nov 2024

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Tue, 19 Nov 2024 (showing 7 of 7 entries )

[13] arXiv:2411.11245 [pdf, html, other]

Title: Extension of the Active-Orbital-Based and Adaptive CC($P$;$Q$) Approaches to Excited Electronic States: Application to Potential Cuts of Water

Karthik Gururangan, Jun Shen, Piotr Piecuch

Comments: 13 pages, 3 tables, and 1 figure. Supporting Data as an ancillary file. This article has been submitted to Chemical Physics Letters

Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

[14] arXiv:2411.11243 [pdf, other]

Title: Electron Phase Detection in Single Molecules by Interferometry

Zhixin Chen, Jie-Ren Deng, Mengyun Wang, Nikolaos Farmakidis, Jonathan Baugh, Harish Bhaskaran, Jan A. Mol, Harry L. Anderson, Lapo Bogani, James O. Thomas

Subjects: Chemical Physics (physics.chem-ph); Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

[15] arXiv:2411.10920 [pdf, other]

Title: Depth-resolved measurement of solvation entropy, interfacial transport and charge-transfer kinetics of practical lithium-ion batteries

Divya Chalise, Sean D. Lubner, Sumanjeet Kaur, Venkat Srinivasan, Ravi S Prasher

Subjects: Chemical Physics (physics.chem-ph)

[16] arXiv:2411.10893 [pdf, html, other]

Title: Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer

Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, Jiří Pittner

Subjects: Chemical Physics (physics.chem-ph)

[17] arXiv:2411.10550 [pdf, html, other]

Title: Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding

James D. Serna, Alexander Yu. Sokolov

Subjects: Chemical Physics (physics.chem-ph)

[18] arXiv:2411.11783 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models

Jehad Abed, Jiheon Kim, Muhammed Shuaibi, Brook Wander, Boris Duijf, Suhas Mahesh, Hyeonseok Lee, Vahe Gharakhanyan, Sjoerd Hoogland, Erdem Irtem, Janice Lan, Niels Schouten, Anagha Usha Vijayakumar, Jason Hattrick-Simpers, John R. Kitchin, Zachary W. Ulissi, Aaike van Vugt, Edward H. Sargent, David Sinton, C. Lawrence Zitnick

Comments: 38 pages, 22 figures

Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)

[19] arXiv:2411.10911 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Constructing accurate machine-learned potentials and performing highly efficient atomistic simulations to predict structural and thermal properties

Junlan Liu, Qian Yin, Mengshu He, Jun Zhou

Subjects: Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)

Mon, 18 Nov 2024 (showing 7 of 7 entries )

[20] arXiv:2411.10239 [pdf, html, other]

Title: Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties

Somayeh Ahmadkhani, Katharina Boguslawsk, Paweł Tecmer

Comments: 12 pages, 4 figures, Supplementary Information(18 pages, 1 figure), Version of Record

Journal-ref: J. Chem. Theory Comput.(2024)

Subjects: Chemical Physics (physics.chem-ph)

[21] arXiv:2411.10122 [pdf, html, other]

Title: Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water

Bo Thomsen, Yuki Nagai, Keita Kobayashi, Ikutaro Hamada, Motoyuki Shiga

Comments: 44 pages, 9 figures and 25 pages supplemental materials, accepted in J. Chem. Phys

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)

[22] arXiv:2411.10075 [pdf, html, other]

Title: Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics

Selma Moqvist, Weilong Chen, Mathias Schreiner, Feliks Nüske, Simon Olsson

Comments: 36 pages, 8 figures

Subjects: Chemical Physics (physics.chem-ph)

[23] arXiv:2411.09932 [pdf, html, other]

Title: Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods

Yafan Yang, Arun Kumar Narayanan Nair, Shuyu Sun, Denvid Lau

Subjects: Chemical Physics (physics.chem-ph)

[24] arXiv:2411.10331 (cross-list from cond-mat.mtrl-sci) [pdf, other]

Title: A facile route to synthesize cubic gauche polymeric nitrogen

Runteng Chen, Jun Zhang, Zelong Wang, Ke Lu, Yi Peng, Jianfa Zhao, Xiaodong Liu, Shaomin Feng, Ruibin Liu, Chuan Xiao, Changqing Jin

Comments: 13 pages, 5 figures, 1 table, accepted for publication in Science Bulletin

Subjects: Materials Science (cond-mat.mtrl-sci); Superconductivity (cond-mat.supr-con); Chemical Physics (physics.chem-ph)

[25] arXiv:2411.10177 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Dissociative photoionization of EUV lithography photoresist models

Marziogiuseppe Gentile, Marius Gerlach, Robert Richter, Michiel J. van Setten, John S. Petersen, Paul van der Heide, Fabian Holzmeier

Journal-ref: Proc. SPIE 12498, Advances in Patterning Materials and Processes XL, 124980S (30 April 2023)

Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)

[26] arXiv:2411.10048 (cross-list from cs.LG) [pdf, html, other]

Title: Physics-informed neural networks need a physicist to be accurate: the case of mass and heat transport in Fischer-Tropsch catalyst particles

Tymofii Nikolaienko, Harshil Patel, Aniruddha Panda, Subodh Madhav Joshi, Stanislav Jaso, Kaushic Kalyanaraman

Subjects: Machine Learning (cs.LG); Artificial Intelligence (cs.AI); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

Fri, 15 Nov 2024 (showing 6 of 6 entries )

[27] arXiv:2411.09631 [pdf, html, other]

Title: NEP-MB-pol: A unified machine-learned framework for fast and accurate prediction of water's thermodynamic and transport properties

Ke Xu, Ting Liang, Nan Xu, Penghua Ying, Shunda Chen, Ning Wei, Jianbin Xu, Zheyong Fan

Comments: 12 pages, 4 figures in the main text; 8 figures in the SI

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Soft Condensed Matter (cond-mat.soft); Statistical Mechanics (cond-mat.stat-mech)

[28] arXiv:2411.09399 [pdf, html, other]

Title: OVB analysis of chemical bonding in three-membered ring systems

Nina Strasser, Alexander F. Sax

Subjects: Chemical Physics (physics.chem-ph)

[29] arXiv:2411.09207 [pdf, other]

Title: On the H-atom abstractions from C1-C4 alcohols, aldehydes, and ethers by NO2: ab initio and comprehensive kinetic modeling

Hongqing Wu^, Ruoyue Tang^, Yuxin Dong, Xinrui Ren, Mingrui Wang, Ting Zhang, Hongjie Zhang, Guangyuan Feng, Song Cheng

Comments: 52 pages

Subjects: Chemical Physics (physics.chem-ph)

[30] arXiv:2411.09448 (cross-list from cond-mat.soft) [pdf, html, other]

Title: Diffusive dynamics of charge regulated macro-ion solutions

Bin Zheng, Shigeyuki Komura, David Andelman, Rudolf Podgornik

Subjects: Soft Condensed Matter (cond-mat.soft); Statistical Mechanics (cond-mat.stat-mech); Chemical Physics (physics.chem-ph)

[31] arXiv:2411.09385 (cross-list from physics.comp-ph) [pdf, other]

Title: A Sinking Approach to Explore Arbitrary Areas in Free Energy Landscapes

Zhijun Pan, Maodong Li, Dechin Chen, Yi Isaac Yang

Comments: 26 pages, 5 figures

Subjects: Computational Physics (physics.comp-ph); Statistical Mechanics (cond-mat.stat-mech); Chemical Physics (physics.chem-ph)

[32] arXiv:2411.09039 (cross-list from quant-ph) [pdf, other]

Title: Hidden nonlinear optical susceptibilities in linear polaritonic spectra

Arghadip Koner, Joel Yuen-Zhou

Comments: 6 (main text)+10 (supplemental information)=16 pages, 4 figures

Subjects: Quantum Physics (quant-ph); Other Condensed Matter (cond-mat.other); Chemical Physics (physics.chem-ph); Optics (physics.optics)