Chemical Physics

Authors and titles for recent submissions

• Mon, 25 Nov 2024
• Fri, 22 Nov 2024
• Thu, 21 Nov 2024
• Wed, 20 Nov 2024
• Tue, 19 Nov 2024

See today's new changes

Mon, 25 Nov 2024 (showing 6 of 6 entries )

[1] arXiv:2411.14732 [pdf, html, other]

Title: Constant-Potential Machine Learning Molecular Dynamics Simulations Reveal Potential-Regulated Cu Cluster Formation on MoS$_{2}$

Jingwen Zhou, Yunsong Fu, Ling Liu, Chungen Liu

Comments: 17 pages, 6 figures

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

[2] arXiv:2411.14659 [pdf, html, other]

Title: Quantum mechanical deconstruction of vibrational energy transfer rate and pathways modified by collective vibrational strong coupling

Qi Yu, Dong H. Zhang, Joel M. Bowman

Subjects: Chemical Physics (physics.chem-ph); Atomic and Molecular Clusters (physics.atm-clus); Optics (physics.optics)

[3] arXiv:2411.14506 [pdf, html, other]

Title: Lithium-ion battery modelling for nonisothermal conditions

Felix Schloms, Øystein Gullbrekken, Signe Kjelstrup

Subjects: Chemical Physics (physics.chem-ph)

[4] arXiv:2411.15022 (cross-list from quant-ph) [pdf, html, other]

Title: Light-Matter Hybridization and Entanglement from the First-Principles

Ilia Mazin, Yu Zhang

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

[5] arXiv:2411.14675 (cross-list from cond-mat.soft) [pdf, html, other]

Title: Quantum dynamics of photophysical aggregates in conjugated polymers

Henry J. Kantrow, Elizabeth Gutiérrez-Meza, Hongmo Li, Qiao He, Martin Heeney, Natalie Stingelin, Eric R. Bittner, Carlos Silva-Acuña

Comments: 9 manuscript pages plus supplementary material document. Submitted to the Journal of Chemical Physics

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

[6] arXiv:2411.14644 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals

Matheus Esteves Ferreira, Mariana Del Grande, Felipe Lopes Oliveira, Rodrigo Neumann Barros Ferreira, Ademir Ferreira da Silva, Pamela Costa Carvalho, Geisa Lima, Ado Jorio, Mathias Steiner

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

Fri, 22 Nov 2024 (showing 8 of 8 entries )

[7] arXiv:2411.14282 [pdf, html, other]

Title: Singlet Fission in Carotenoid Dimers -- The Role of the Exchange and Dipolar Interactions

Alexandru G.Ichert, William Barford

Subjects: Chemical Physics (physics.chem-ph)

[8] arXiv:2411.14134 [pdf, html, other]

Title: Simulating Nonadiabatic Dynamics in Benzophenone: Tracing Internal Conversion Through Photoelectron Spectra

Lorenzo Restaino, Thomas Schnappinger, Markus Kowalewski

Subjects: Chemical Physics (physics.chem-ph)

[9] arXiv:2411.13986 [pdf, html, other]

Title: On the applicability of CCSD(T) for dispersion interactions in large conjugated systems

S. Lambie, D. Kats, D. Usyvat, A. Alavi

Subjects: Chemical Physics (physics.chem-ph)

[10] arXiv:2411.13879 [pdf, html, other]

Title: A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals

Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert Littlejohn, Joseph E. Subotnik

Comments: Added reference to paper I

Subjects: Chemical Physics (physics.chem-ph)

[11] arXiv:2411.13866 [pdf, html, other]

Title: A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field I: Conservation of Total Pseudomomentum and Angular Momentum

Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert Littlejohn, Joseph E. Subotnik

Comments: Added reference to paper II

Subjects: Chemical Physics (physics.chem-ph)

[12] arXiv:2411.13747 [pdf, html, other]

Title: Interfacial Water Polarization: A Critical Force for Graphene-based Electrochemical Interfaces

Peiyao Wang, Gengping Jiang, Yuan Yan, Longbing Qu, Xiaoyang Du, Dan Li, Jefferson Zhe Liu

Subjects: Chemical Physics (physics.chem-ph)

[13] arXiv:2411.14289 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]

Title: Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite

Prakriti Kayastha, Erik Fransson, Paul Erhart, Lucy D. Whalley

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

[14] arXiv:2411.14061 (cross-list from cond-mat.mtrl-sci) [pdf, other]

Title: One-step Synthesis of Cubic Gauche Polymeric Nitrogen with High Yield Just by Heating

Liangfei Wu, Yuxuan Xu, Guo Chen, Junfeng Ding, Ming Li, Zhi Zeng, Xianlong Wang

Comments: 7 pages, 4 figures

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

Thu, 21 Nov 2024 (showing 4 of 4 entries )

[15] arXiv:2411.13253 [pdf, html, other]

Title: The vDZP Basis Set Is Effective For Many Density Functionals

Corin C. Wagen, Jonathon E. Vandezande

Comments: 14 pages, 1 figure

Subjects: Chemical Physics (physics.chem-ph)

[16] arXiv:2411.13167 [pdf, html, other]

Title: Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation

Antoine Marie, Pina Romaniello, Xavier Blase, Pierre-François Loos

Comments: 19 pages, 8 figures

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Mathematical Physics (math-ph); Nuclear Theory (nucl-th)

[17] arXiv:2411.13413 (cross-list from physics.optics) [pdf, other]

Title: An air-spaced virtually imaged phased array with 94 MHz resolution for precision spectroscopy

Ibrahim Sadiek, Norbert Lang, Jean-Pierre H. van Helden

Comments: 11 pages, 4 figures

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

[18] arXiv:2411.13393 (cross-list from physics.atom-ph) [pdf, html, other]

Title: Making molecules by mergoassociation: the role of center-of-mass motion

Robert C. Bird, Jeremy M. Hutson

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

Wed, 20 Nov 2024 (showing 8 of 8 entries )

[19] arXiv:2411.12545 [pdf, html, other]

Title: When Theory Meets Experiment: What Does it Take to Accurately Predict $^1$H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?

Dietmar Paschek, Johanna Busch, Angel Mary Chiramel Tony, Ralf Ludwig, Anne Strate, Nore Stolte, Harald Forbert, Dominik Marx

Comments: 13 pages, 8 figures, added references, corrected authors list in metadata

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

[20] arXiv:2411.12489 [pdf, html, other]

Title: A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour

Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini, Benedetta Mennucci

Subjects: Chemical Physics (physics.chem-ph)

[21] arXiv:2411.12004 [pdf, html, other]

Title: Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark

Emmanouil Semidalas, A. Daniel Boese, Jan M. L. Martin

Comments: 7 pages in RevTeX 4.2 format

Subjects: Chemical Physics (physics.chem-ph)

[22] arXiv:2411.11988 [pdf, html, other]

Title: MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations

Britta A. Johnson, Siyu Bu, Christopher J. Mundy, Nandini Ananth

Subjects: Chemical Physics (physics.chem-ph)

[23] arXiv:2411.12695 (cross-list from physics.ao-ph) [pdf, other]

Title: Absorption cross-sections for the 5th and 6th vibrational overtones in a series of short chained alcohols using incoherent broadband cavity enhanced-absorption spectroscopy (IBBCEAS)

Callum E. Flowerday, Nitish Bhardwaj, Ryan Thalman, Matthew C. Asplund, Eric T. Sevy, Jaron C. Hansen

Journal-ref: Journal of Molecular Spectroscopy 392 (2023) 111746

Subjects: Atmospheric and Oceanic Physics (physics.ao-ph); Chemical Physics (physics.chem-ph)

[24] arXiv:2411.12618 (cross-list from physics.bio-ph) [pdf, other]

Title: Light-Matter Interactions in Photosynthetic Protein Attached to solids and Nanostructures

Itai Carmeli, Chanoch Carmeli

Comments: 22 pages, 5 figures

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

[25] arXiv:2411.12049 (cross-list from quant-ph) [pdf, html, other]

Title: qHEOM: A Quantum Algorithm for Simulating Non-Markovian Quantum Dynamics Using the Hierarchical Equations of Motion

Xiaohan Dan, Eitan Geva, Victor S. Batista

Comments: 58 pages, 17 figures

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

[26] arXiv:2411.11936 (cross-list from cond-mat.mtrl-sci) [pdf, other]

Title: Electron Irradiation of Crystalline Nitrous Oxide Ice at Low Temperatures: Applications to Outer Solar System Planetary Science

Duncan V. Mifsud, Sándor Góbi, Péter Herczku, Béla Sulik, Zoltán Juhász, Sergio Ioppolo, Nigel J. Mason, György Tarczay

Comments: Submitted for publication in Low Temperature Physics

Subjects: Materials Science (cond-mat.mtrl-sci); Earth and Planetary Astrophysics (astro-ph.EP); Chemical Physics (physics.chem-ph); Space Physics (physics.space-ph)

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

[27] 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)

[28] 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)

[29] 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)

[30] 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)

[31] 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)

[32] 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)

[33] 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)