Chemical Physics

Authors and titles for recent submissions

• Fri, 21 Jun 2024
• Wed, 19 Jun 2024
• Tue, 18 Jun 2024
• Mon, 17 Jun 2024
• Fri, 14 Jun 2024

See today's new changes

Fri, 21 Jun 2024 (showing 16 of 16 entries )

[1] arXiv:2406.14347 [pdf, other]

Title: $\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

Kuzma Khrabrov, Anton Ber, Artem Tsypin, Konstantin Ushenin, Egor Rumiantsev, Alexander Telepov, Dmitry Protasov, Ilya Shenbin, Anton Alekseev, Mikhail Shirokikh, Sergey Nikolenko, Elena Tutubalina, Artur Kadurin

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG); Machine Learning (stat.ML)

[2] arXiv:2406.14149 [pdf, html, other]

Title: CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules

Vivin Vinod, Peter Zaspel

Comments: SI not included

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)

[3] arXiv:2406.14037 [pdf, html, other]

Title: Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study

Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer, Katharina Boguslawski

Comments: 6 figures, 2 tables

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

[4] arXiv:2406.13610 [pdf, other]

Title: Towards the optimization of a perovskite-based room temperature ozone sensor: A multifaceted approach in pursuit of sensitivity, stability, and understanding of mechanism

Aikaterini Argyrou, Rafaela Maria Giappa, Emmanouil Gagaoudakis, Vasilios Binas, Ioannis Remediakis, Konstantinos Brintakis, Athanasia Kostopoulou, Emmanuel Stratakis

Comments: Main document 35 pages, 6 panel figures. Support information 28 pages, 43 figures

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

[5] arXiv:2406.13112 [pdf, other]

Title: Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

Peter Eastman, Benjamin P. Pritchard, John D. Chodera, Thomas E. Markland

Comments: 24 pages, 8 figures, 7 tables

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)

[6] arXiv:2406.12892 [pdf, other]

Title: Synthesis and Characterization of NiCoMn MOFs for Wastewater Treatment

Muhammad Farhan, Osama Aziz

Comments: 9 pages, 6 figures

Subjects: Chemical Physics (physics.chem-ph); Physics and Society (physics.soc-ph)

[7] arXiv:2406.14426 (cross-list from stat.ML) [pdf, html, other]

Title: Transferable Boltzmann Generators

Leon Klein, Frank Noé

Subjects: Machine Learning (stat.ML); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

[8] arXiv:2406.14258 (cross-list from physics.optics) [pdf, html, other]

Title: Ultrafast TACOS -- Terahertz-Assisted Chiro-Optical Spectroscopy

Justas Terentjevas, Patricia Vindel-Zandbergen, Laura Rego, Felipe Morales, Andrés Ordóñez, Olga Smirnova, David Ayuso

Subjects: Optics (physics.optics); Chemical Physics (physics.chem-ph)

[9] arXiv:2406.14204 (cross-list from physics.atom-ph) [pdf, other]

Title: Achieving Cooling Without Repump Lasers Through Ion Motional Heating

Yue Xiao, Yongxu Peng, Linfeng Chen, Chunhui Li, Zongao Song, Xin Wang, Tao Wang, Yurun Xie, Bin Zhao, Tiangang Yang

Subjects: Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph)

[10] arXiv:2406.14079 (cross-list from cond-mat.mtrl-sci) [pdf, other]

Title: Nano-Patterned Pt-Based Metallic Glass Electrocatalysts with In-Situ Copper Oxide Foam for Enhanced Hydrogen Evolution

Fei-Fan Cai, Baran Sarac, Adnan Akman, Juan J. Londoño, Selin Gümrükcü, Lukas Schweiger, Martin Hantusch, Jan Schroers, Andreas Blatter, Annett Gebert, Florian Spieckermann, Jürgen Eckert

Comments: 28 pages, 9 figures (including supplementary information)

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

[11] arXiv:2406.13907 (cross-list from physics.atom-ph) [pdf, html, other]

Title: Observation of full contrast icosahedral Bose-Einstein statistics in laser desorbed, buffer gas cooled C$_{60}$

Ya-Chu Chan, Lee R. Liu, Andrew Scheck, David J. Nesbitt, Jun Ye, Dina Rosenberg

Subjects: Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)

[12] arXiv:2406.13512 (cross-list from quant-ph) [pdf, html, other]

Title: Managing Temperature in Open Quantum Systems Strongly Coupled with Structured Environments

Brieuc Le Dé, Amine Jaouadi, Etienne Mangaud, Alex W. Chin, Michèle Desouter-Lecomte

Comments: 24 pages, 14 figures and supplemental material

Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

[13] arXiv:2406.13193 (cross-list from cs.LG) [pdf, html, other]

Title: PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes

He Cao, Yanjun Shao, Zhiyuan Liu, Zijing Liu, Xiangru Tang, Yuan Yao, Yu Li

Subjects: Machine Learning (cs.LG); Artificial Intelligence (cs.AI); Computation and Language (cs.CL); Chemical Physics (physics.chem-ph)

[14] arXiv:2406.13109 (cross-list from quant-ph) [pdf, html, other]

Title: Non-hermitian Floquet perspective on high harmonic generation and above threshold ionization spectra from Photon statistics

Nimrod Moiseyev

Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

[15] arXiv:2406.12919 (cross-list from cs.LG) [pdf, html, other]

Title: Understanding active learning of molecular docking and its applications

Jeonghyeon Kim, Juno Nam, Seongok Ryu

Subjects: Machine Learning (cs.LG); Chemical Physics (physics.chem-ph); Biomolecules (q-bio.BM)

[16] arXiv:2406.12910 (cross-list from cs.LG) [pdf, other]

Title: Human-level molecular optimization driven by mol-gene evolution

Jiebin Fang (1 and 2), Churu Mao (2), Yuchen Zhu (3), Xiaoming Chen (2), Chang-Yu Hsieh (3), Zhongjun Ma (1 and 2) ((1) Hainan Institute of Zhejiang University, (2) Institute of Marine Biology and Pharmacology, Ocean College, Zhejiang University, (3) College of Pharmaceutical Sciences and Cancer Center, Zhejiang University)

Subjects: Machine Learning (cs.LG); Artificial Intelligence (cs.AI); Neural and Evolutionary Computing (cs.NE); Chemical Physics (physics.chem-ph); Biomolecules (q-bio.BM)

Wed, 19 Jun 2024 (showing 4 of 4 entries )

[17] arXiv:2406.12750 [pdf, html, other]

Title: Using the Haken-Strobl-Reineker Model to Determine the Temperature Dependence of the Diffusion Coefficient

William Barford

Subjects: Chemical Physics (physics.chem-ph)

[18] arXiv:2406.12234 [pdf, html, other]

Title: The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes

Justin J. Talbot, Thomas P. Cheshire, Stephen J. Cotton, Frances A. Houle, Martin Head-Gordon

Comments: 38 pages, 7 figures

Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)

[19] arXiv:2406.12112 [pdf, html, other]

Title: Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks

Emily Shinkle, Aleksandra Pachalieva, Riti Bahl, Sakib Matin, Brendan Gifford, Galen T. Craven, Nicholas Lubbers

Comments: 31 pages, 6 figures + TOC figure + SI (15 pages, 3 figures)

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)

[20] arXiv:2406.12790 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Dissociative Electron Attachment on Metal Surfaces: The Case of HCl$^-$ on Au(111)

Robin E. Moorby, Valentina Parravicini, Thomas-C. Jagau, Maristella Alessio

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

Tue, 18 Jun 2024 (showing first 5 of 6 entries )

[21] arXiv:2406.11343 [pdf, html, other]

Title: Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction

Jonas Greiner, Jürgen Gauss, Janus J. Eriksen

Comments: 29+7 pages, 8 figures, 1 table. SI as an ancillary file

Subjects: Chemical Physics (physics.chem-ph)

[22] arXiv:2406.11185 [pdf, html, other]

Title: Acceleration without Disruption: DFT Software as a Service

Fusong Ju, Xinran Wei, Lin Huang, Andrew J. Jenkins, Leo Xia, Jia Zhang, Jianwei Zhu, Han Yang, Bin Shao, Peggy Dai, Ashwin Mayya, Zahra Hooshmand, Alexandra Efimovskaya, Nathan A. Baker, Matthias Troyer, Hongbin Liu

Subjects: Chemical Physics (physics.chem-ph)

[23] arXiv:2406.11122 [pdf, html, other]

Title: All-electron $BSE@GW$ method with Numeric Atom-Centered Orbitals for Extended Systems

Ruiyi Zhou, Yi Yao, Volker Blum, Xinguo Ren, Yosuke Kanai

Comments: 8 figures

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

[24] arXiv:2406.11658 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach

Diem Thi-Xuan Dang, Dai-Nam Le, Lilia M. Woods

Comments: 24 pages, 1 abstract figure, 4 figures, source codes: https://doi.org/10.6084/m9.figshare.26023024.v2 or this https URL, submitted

Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)

[25] arXiv:2406.11134 (cross-list from physics.comp-ph) [pdf, html, other]

Title: Emergent Wigner phases in moir\'e superlattice from deep learning

Xiang Li, Yubing Qian, Weiluo Ren, Yang Xu, Ji Chen

Subjects: Computational Physics (physics.comp-ph); Disordered Systems and Neural Networks (cond-mat.dis-nn); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph)