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Chemical Physics

Authors and titles for recent submissions

[ total of 39 entries: 1-39 ]
[ showing up to 53 entries per page: fewer | more ]

Fri, 17 May 2024

[1]  arXiv:2405.10197 [pdf, other]
Title: Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
Authors: Francesco A. Evangelista, Chenyang Li, Prakash Verma, Kevin P. Hannon, Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, Shuhe Wang, Nan He, Nicholas H. Stair, Meng Huang, Renke Huang, Jonathon P. Misiewicz, Shuhang Li, Kevin Marin, Zijun Zhao, Lori A. Burns
Subjects: Chemical Physics (physics.chem-ph)
[2]  arXiv:2405.10032 [pdf, other]
Title: On the use of complex GTOs for the evaluation of radial integrals involving oscillating functions
Authors: Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani
Comments: 19 pages, 4 figures
Journal-ref: Advances in Quantum Chemistry 88, 133-149 (2023)
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[3]  arXiv:2405.10012 [pdf, ps, other]
Title: Electron Spin Dynamics of the Intersystem Crossing in Aminoanthraquinone Derivatives: The Spectral Telltale of Short Triplet Excited States
Authors: Ruilei Wang, Andrey A. Sukhanov, Yue He, Aidar Mambetov, Jianzhang Zhao, Daniel Escudero, Violeta K. Voronkova, Mariangela Di Donatod
Subjects: Chemical Physics (physics.chem-ph)
[4]  arXiv:2405.09731 [pdf, ps, other]
Title: Impacts of Hot Electron Diffusion, Electron-Phonon Coupling, and Surface Atoms on Metal Surface Dynamics Revealed by Reflection Ultrafast Electron Diffraction
Authors: Xing He, Mithun Ghosh, Ding-Shyue Yang
Comments: 25 pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[5]  arXiv:2405.09692 [pdf, ps, other]
Title: Graph automorphism group of the dissociation microequilibrium of polyprotic acids
Authors: Nicolás Salas, Justin López ansd Carlos A. Arango
Comments: 27 pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph)
[6]  arXiv:2405.09681 [pdf, ps, other]
Title: Inactive Overhang in Silicon Anodes
Authors: Aidin I. OBrien, Stephen E. Trask, Devashish Salpekar, Seoung-Bum Son, Alison R. Dunlop, Gabriel M. Veith, Wenquan Lu, Brian J. Ingram, Daniel P. Abraham, Andrew N. Jansen, Marco-Tulio F. Rodrigues
Subjects: Chemical Physics (physics.chem-ph)
[7]  arXiv:2405.10227 (cross-list from physics.plasm-ph) [pdf, other]
Title: Experimental Validation of Collision-Radiation Dataset for Molecular Hydrogen in Plasmas
Authors: Keisuke Fujii, Keiji Sawada, Kuzmin Arseniy, Motoshi Goto, Masahiro Kobayashi, Liam H. Scarlett, Dmitry V. Fursa, Igor Bray, Mark C. Zammit, Theodore M. Biewer
Subjects: Plasma Physics (physics.plasm-ph); Chemical Physics (physics.chem-ph)
[8]  arXiv:2405.10023 (cross-list from cond-mat.soft) [pdf, other]
Title: On the selective formation of cubic tetrastack crystals from tetravalent patchy particles
Authors: Łukasz Baran, Dariusz Tarasewicz, Daniel M. Kamiński, Andrzej Patrykiejew, Wojciech Rżysko
Journal-ref: The Journal of Chemical Physics 160, 194707 (2024)
Subjects: Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[9]  arXiv:2405.09759 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Ferroelectricity Driven by Orbital Resonance of Protons in CH$_3$NH$_3$Cl and CH$_3$NH$_3$Br
Authors: Chu Xin Peng, Lei Meng, Yi Yang Xu, Tian Tian Xing, Miao Miao Zhao, Peng Ren, Fei Yen
Comments: 5 pages, 5 figures
Journal-ref: J. Mater. Chem. C, 10, 1334-1338 (2022)
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)

Thu, 16 May 2024

[10]  arXiv:2405.09187 [pdf, ps, other]
Title: Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
Authors: Yu-Yang Wang, Jeng-Da Chai
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[11]  arXiv:2405.08983 [pdf, other]
Title: Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions
Authors: Thomas Sayer, Andrés Montoya-Castillo
Comments: 6 pages, 7 figures, 2 page appendices, 99 references
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[12]  arXiv:2405.08978 [pdf, ps, other]
Title: General expressions for Stevens and Racah operator equivalents
Authors: Octave Duros, Amélie Juhin, Hebatalla Elnaggar, Gheorghe Sorin Chiuzbăian, Christian Brouder
Comments: 18 pages
Subjects: Chemical Physics (physics.chem-ph)

Wed, 15 May 2024

[13]  arXiv:2405.08693 [pdf, other]
Title: Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics
Authors: Brieuc Le Dé, Simon Huppert, Riccardo Spezia, Alex W. Chin
Comments: 55 pages, 18 figures and supporting information
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[14]  arXiv:2405.08455 [pdf, other]
Title: Multi-center decomposition of molecular densities: A numerical perspective
Authors: YingXing Cheng, Eric Cancès, Virginie Ehrlacher, Alston J. Misquitta, Benjamin Stamm
Subjects: Chemical Physics (physics.chem-ph)
[15]  arXiv:2405.08267 [pdf, other]
Title: Line intensities of CO near 1560 nm measured with absorption and dispersion spectroscopy
Authors: Q. Huang, Y. Tan, R.-H. Yin, Z.-L. Nie, J. Wang, S.-M Hu
Comments: 8 pages, 9figures
Subjects: Chemical Physics (physics.chem-ph)
[16]  arXiv:2405.08161 [pdf, other]
Title: Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
Authors: Carlos E. V. de Moura, Alexander Yu. Sokolov
Subjects: Chemical Physics (physics.chem-ph)
[17]  arXiv:2405.08085 [pdf, ps, other]
Title: Four-component relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, electronic excitation problem and calculation of first order transition properties
Authors: Sudipta Chakraborty, Tamoghna Mukhopadhyay, Malaya K. Nayak, Achintya Kumar Dutta
Subjects: Chemical Physics (physics.chem-ph)
[18]  arXiv:2405.08798 (cross-list from cond-mat.stat-mech) [pdf, other]
Title: The Flux Hypothesis for Odd Transport Phenomena
Authors: Cory Hargus, Alhad Deshpande, Ahmad K. Omar, Kranthi K. Mandadapu
Subjects: Statistical Mechanics (cond-mat.stat-mech); Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[19]  arXiv:2405.08665 (cross-list from cond-mat.stat-mech) [pdf, ps, other]
Title: Note: Shoving model and the glass transition in one-component plasma
Authors: Sergey Khrapak
Comments: Brief Report, 3 pages
Journal-ref: The Journal of Chemical Physics 160, 166101 (2024)
Subjects: Statistical Mechanics (cond-mat.stat-mech); Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph); Plasma Physics (physics.plasm-ph)
[20]  arXiv:2405.08480 (cross-list from cond-mat.str-el) [pdf, other]
Title: Dynamic exchange-correlation effects in the strongly coupled electron liquid
Authors: Tobias Dornheim, Panagiotis Tolias, Fotios Kalkavouras, Zhandos Moldabekov, Jan Vorberger
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph); Plasma Physics (physics.plasm-ph)
[21]  arXiv:2405.08137 (cross-list from physics.comp-ph) [pdf, ps, other]
Title: LATTE: an atomic environment descriptor based on Cartesian tensor contractions
Authors: Franco Pellegrini, Stefano de Gironcoli, Emine Küçükbenli
Comments: 7 pages, 1 figure
Subjects: Computational Physics (physics.comp-ph); Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)

Tue, 14 May 2024

[22]  arXiv:2405.07794 [pdf, other]
Title: Deeper-band electron contributions to stopping power of silicon for low-energy ions
Authors: F. Matias, P. L. Grande, N. E. Koval, J. M. B. Shorto, T. F. Silva, N. R. Arista
Subjects: Chemical Physics (physics.chem-ph)
[23]  arXiv:2405.07747 [pdf, other]
Title: Combination rule for Hammett $σ$ constants in computational catalyst discovery
Authors: V. Diana Rakotonirina, Marco Bragato, Stefan Heinen, O. Anatole von Lilienfeld
Subjects: Chemical Physics (physics.chem-ph)
[24]  arXiv:2405.07950 (cross-list from physics.soc-ph) [pdf, ps, other]
Title: Quantum-like states on complex synchronized networks
Authors: Gregory D. Scholes
Subjects: Physics and Society (physics.soc-ph); Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[25]  arXiv:2405.07880 (cross-list from quant-ph) [pdf, ps, other]
Title: On Hagedorn wavepackets associated with different Gaussians
Authors: Jiří J. L. Vaníček, Zhan Tong Zhang
Comments: 26 pages, 2 figures
Subjects: Quantum Physics (quant-ph); Mathematical Physics (math-ph); Chemical Physics (physics.chem-ph)
[26]  arXiv:2405.07675 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Super-concentrated alkali hydroxide electrolytes for rechargeable Zn batteries
Authors: Yilin Ma, Jiajia Huang, Shengyong Gao, iangyu Li, Zhibin Yi, Diwen Xiao, Cheuk Kai Kevin Chan, Ding Pan, Qing Chen
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[27]  arXiv:2405.07410 (cross-list from math-ph) [pdf, other]
Title: Non-unique Hamiltonians for Discrete Symplectic Dynamics
Authors: Liyan Ni, Yihao Zhao, Zhonghan Hu
Comments: 4 pages, 1 figure
Subjects: Mathematical Physics (math-ph); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[28]  arXiv:2405.07058 (cross-list from cond-mat.mtrl-sci) [pdf, other]
Title: Mixed quantum-classical modeling of exciton-phonon scattering in solids: Application to optical linewidths of monolayer MoS2
Authors: Alex Krotz, Roel Tempelaar
Comments: 9 pages, 3 figures
Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[29]  arXiv:2405.06776 (cross-list from cond-mat.str-el) [pdf, other]
Title: Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions
Authors: Ruiheng Song, Thomas M. Henderson, Gustavo E. Scuseria
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph)
[30]  arXiv:2405.06659 (cross-list from q-bio.BM) [pdf, other]
Title: ControlMol: Adding Substruture Control To Molecule Diffusion Models
Authors: Qi Zhengyang, Liu Zijing, Zhang Jiying, Cao He, Li Yu
Comments: 9 pages,7 figures
Subjects: Biomolecules (q-bio.BM); Artificial Intelligence (cs.AI); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)

Mon, 13 May 2024

[31]  arXiv:2405.06514 [pdf, other]
Title: Autodetachment of diatomic carbon anions from long-lived high-rotation quartet states
Authors: Viviane C. Schmidt (1), Roman Čurík (2), Milan Ončák (3), Klaus Blaum (1), Sebastian George (1), Jürgen Göck (1), Manfred Grieser (1), Florian Grussie (1), Robert von Hahn (1), Claude Krantz (1), Holger Kreckel (1), Oldřich Novotný (1), Kaija Spruck (1), Andreas Wolf (1) ((1) Max-Planck-Institut für Kernphysik, Heidelberg, Germany, (2) J. Heyrovský Institute of Physical Chemistry, Academy of Sciences, Prague, Czech Republic, (3) Institut für Ionenphysik und Angewandte Physik, Leopold-Franzens-Universität Innsbruck, Innsbruck, Austria)
Comments: This is a letter of a joint submission aimed to Phys. Rev. Lett. with a companion paper in Phys. Rev. A. The title of the companion paper is: "Unimolecular processes in diatomic carbon anions at high rotational excitation"
Subjects: Chemical Physics (physics.chem-ph)
[32]  arXiv:2405.06493 [pdf, other]
Title: Unimolecular processes in diatomic carbon anions at high rotational excitation
Authors: Viviane C. Schmidt (1), Roman Čurík (2), Milan Ončák (3), Klaus Blaum (1), Sebastian George (1), Jürgen Göck (1), Manfred Grieser (1), Florian Grussie (1), Robert von Hahn (1), Claude Krantz (1), Holger Kreckel (1), Oldřich Novotný (1), Kaija Spruck (1), Andreas Wolf (1) ((1) Max-Planck-Institut für Kernphysik, Heidelberg, Germany, (2) J. Heyrovský Institute of Physical Chemistry, Academy of Sciences, Prague, Czech Republic, (3) Institut für Ionenphysik und Angewandte Physik, Leopold-Franzens-Universität Innsbruck, Innsbruck, Austria)
Comments: This is a longer and detailed paper of a joint submission aimed to Phys. Rev. A with a companion letter in Phys. Rev. Lett.. The title of the companion paper is: "Autodetachment of diatomic carbon anions from long-lived high-rotation quartet states"
Subjects: Chemical Physics (physics.chem-ph)
[33]  arXiv:2405.06344 [pdf, other]
Title: Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser
Authors: Lanhai He, Melby Johny, Thomas Kierspel, Karol Długołęcki, Sadia Bari, Rebecca Boll, Hubertus Bromberger, Marcello Coreno, Alberto De Fanis, Michele Di Fraia, Benjamin Erk, Mathieu Gisselbrecht, Patrik Grychtol, Per Eng-Johnsson, Tommaso Mazza, Jolijn Onvlee, Yevheniy Ovcharenko, Jovana Petrovic, Nils Rennhack, Daniel E. Rivas, Artem Rudenko, Eckart Rühl, Lucas Schwob, Marc Simon, Florian Trinter, Sergey Usenko, Joss Wiese, Michael Meyer, Sebastian Trippel, Jochen Küpper
Subjects: Chemical Physics (physics.chem-ph); Atomic and Molecular Clusters (physics.atm-clus)
[34]  arXiv:2405.06207 [pdf, other]
Title: Nuclear Quantum Effects on the Electronic Structure of Water and Ice
Authors: Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade, Tuan Anh Pham, Giulia Galli, Davide Donadio
Comments: 16 pages, 4 figures
Subjects: Chemical Physics (physics.chem-ph); Soft Condensed Matter (cond-mat.soft)
[35]  arXiv:2405.06348 (cross-list from physics.bio-ph) [pdf, other]
Title: Local topology and perestroikas in protein structure and folding dynamics
Authors: Alexander Begun, Maxim N. Chernodub, Alexander Molochkov, Antti J. Niemi
Comments: 18 pages, 11 figures
Subjects: Biological Physics (physics.bio-ph); Soft Condensed Matter (cond-mat.soft); Mathematical Physics (math-ph); Chemical Physics (physics.chem-ph)
[36]  arXiv:2405.06212 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: P-doping improves the stability of BP-N at ambient conditions
Authors: Guo Chen, Jie Zhang, Zhi Zeng, Xianlong Wang
Comments: 27 pages, 6 figures
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[37]  arXiv:2405.06077 (cross-list from cond-mat.str-el) [pdf, other]
Title: Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
Authors: Zijun Zhao, Francesco A. Evangelista
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph)
[38]  arXiv:2405.05974 (cross-list from physics.flu-dyn) [pdf, other]
Title: Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms
Authors: Malik Hassanaly, Nicholas T. Wimer, Anne Felden, Lucas Esclapez, Julia Ream, Marc T. Henry de Frahan, Jon Rood, Marc Day
Subjects: Fluid Dynamics (physics.flu-dyn); Symbolic Computation (cs.SC); Chemical Physics (physics.chem-ph)
[39]  arXiv:2405.05722 (cross-list from cs.LG) [pdf, other]
Title: A Framework of SO(3)-equivariant Non-linear Representation Learning and its Application to Electronic-Structure Hamiltonian Prediction
Authors: Shi Yin, Xinyang Pan, Fengyan Wang, Feng Wu, Lixin He
Subjects: Machine Learning (cs.LG); Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[ total of 39 entries: 1-39 ]
[ showing up to 53 entries per page: fewer | more ]

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