Chemical Physics

Authors and titles for recent submissions

• Tue, 26 Nov 2024
• Mon, 25 Nov 2024
• Fri, 22 Nov 2024
• Thu, 21 Nov 2024
• Wed, 20 Nov 2024

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

[20] 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)

[21] 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)

[22] 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)

[23] 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)

[24] 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)

[25] 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 )

[26] 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)

[27] 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)

[28] 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)

[29] 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)

[30] 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)

[31] 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)

[32] 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)

[33] 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 )

[34] 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)

[35] 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)

[36] 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)

[37] 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 )

[38] 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)

[39] 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)

[40] 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)

[41] 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)

[42] 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)

[43] 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)

[44] 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)

[45] 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)