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Chemical Physics

Authors and titles for recent submissions

[ total of 53 entries: 1-50 | 51-53 ]
[ showing 50 entries per page: fewer | more | all ]

Mon, 6 May 2024

[1]  arXiv:2405.02247 [pdf, other]
Title: Deep Learning of ab initio Hessians for Transition State Optimization
Authors: Eric C.-Y. Yuan, Anup Kumar, Xingyi Guan, Eric D. Hermes, Andrew S. Rosen, Judit Zádor, Teresa Head-Gordon, Samuel M. Blau
Subjects: Chemical Physics (physics.chem-ph)
[2]  arXiv:2405.02216 [pdf, other]
Title: Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures
Authors: Xiaoyu Wang, Bingqing Cheng
Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)
[3]  arXiv:2405.02207 [pdf, ps, other]
Title: Water Structure and Electric Fields at the Interface of Oil Droplets
Authors: Lixue Shi, R. Allen LaCour, Xiaoqi Lang, Joseph P. Heindel, Teresa Head-Gordon, Wei Min
Subjects: Chemical Physics (physics.chem-ph)
[4]  arXiv:2405.02031 [pdf, other]
Title: Vibrational Entanglement through the Lens of Quantum Information Measures
Authors: Nina Glaser, Alberto Baiardi, Annina Z. Lieberherr, Markus Reiher
Comments: 23 pages, 3 figures, 1 ToC graphic
Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[5]  arXiv:2405.01936 [pdf, ps, other]
Title: Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation
Authors: Joaquin Espinosa-Garcia, Cipriano Rangel, Jose C. Corchado
Subjects: Chemical Physics (physics.chem-ph)
[6]  arXiv:2405.01836 [pdf, other]
Title: The Role of Charge in Microdroplet Redox Chemistry
Authors: Joseph P. Heindel, R. Allen LaCour, Teresa Head-Gordon
Subjects: Chemical Physics (physics.chem-ph)
[7]  arXiv:2405.01781 [pdf, other]
Title: Mori generalized master equations offer an efficient route to predict and interpret transport
Authors: Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[8]  arXiv:2405.01729 [pdf, other]
Title: Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes
Authors: Ilya G. Ryabinkin, Rami Gherib, Scott N. Genin
Comments: 12 pages, 7 figures
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[9]  arXiv:2405.01676 [pdf, other]
Title: The orientation dependence of cavity-modified chemistry
Authors: Marcus D. Liebenthal, A. Eugene DePrince III
Subjects: Chemical Physics (physics.chem-ph)
[10]  arXiv:2405.02234 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics
Authors: Jalen Macatangay, Chunyu Li, Alejandro Strachan
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[11]  arXiv:2405.01866 (cross-list from astro-ph.GA) [pdf, ps, other]
Title: The Role of Acetylene in the Chemical Evolution of Carbon Complexity
Authors: E. O. Pentsak, M. S. Murga, V. P. Ananikov
Comments: Review paper. Accepted in ACS Earth and Space Chemistry
Subjects: Astrophysics of Galaxies (astro-ph.GA); Earth and Planetary Astrophysics (astro-ph.EP); Solar and Stellar Astrophysics (astro-ph.SR); Chemical Physics (physics.chem-ph)
[12]  arXiv:2405.01834 (cross-list from physics.comp-ph) [pdf, other]
Title: 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
Authors: Andrey Asadchev, Edward F. Valeev
Subjects: Computational Physics (physics.comp-ph); Materials Science (cond-mat.mtrl-sci); Distributed, Parallel, and Cluster Computing (cs.DC); Chemical Physics (physics.chem-ph)

Fri, 3 May 2024

[13]  arXiv:2405.01522 [pdf, other]
Title: Implementation of time-dependent Hartree Fock in real space
Authors: Uday Panta, David A. Strubbe
Comments: 19 pages, 12 figures, 4 tables
Subjects: Chemical Physics (physics.chem-ph)
[14]  arXiv:2405.01491 [pdf, other]
Title: FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
Authors: Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)
[15]  arXiv:2405.01400 [pdf, other]
Title: Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
Authors: Yujing Wei, Sibali Debnath, John L. Weber, Ankit Mahajan, David R. Reichman, Richard A. Friesner
Subjects: Chemical Physics (physics.chem-ph)
[16]  arXiv:2405.01382 [pdf, other]
Title: Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
Authors: Nicola Bogo, Christopher J. Stein
Subjects: Chemical Physics (physics.chem-ph)
[17]  arXiv:2405.01381 [pdf, other]
Title: High-frequency tails in spectral densities
Authors: Roman Korol, Xinxian Chen, Ignacio Franco
Subjects: Chemical Physics (physics.chem-ph)
[18]  arXiv:2405.00927 [pdf, ps, other]
Title: High repetition rate ultrafast electron diffraction with direct electron detection
Authors: Fernando Rodriguez Diaz, Mark Mero, Kasra Amini
Subjects: Chemical Physics (physics.chem-ph)
[19]  arXiv:2405.00851 [pdf, other]
Title: Molecular Insights into the Water Dissociation and Proton Dynamics at the $β$-TaON (100)/Water Interface
Authors: Sagarmoy Mandal, Tushar Kanti Ghosh
Comments: 24 Pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph)
[20]  arXiv:2405.01486 (cross-list from quant-ph) [pdf, ps, other]
Title: A Formulation of Quantum Fluid Mechanics and Trajectories
Authors: James P. Finley
Comments: 59 pages
Subjects: Quantum Physics (quant-ph); Mathematical Physics (math-ph); Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph); Fluid Dynamics (physics.flu-dyn)
[21]  arXiv:2405.01338 (cross-list from astro-ph.GA) [pdf, other]
Title: The rotation-tunneling spectrum of 3-hydroxypropenal and confirmation of its detection toward IRAS 16293$-$2422 B
Authors: H. S. P. Müller, A. Coutens, J. K. Jørgensen, L. Margulès, R. A. Motiyenko, J.-C. Guillemin
Comments: 11 pages with figures, tables, and references. Abstract here slightly abbreviated. Accepted at Astron. Astrophys
Subjects: Astrophysics of Galaxies (astro-ph.GA); Solar and Stellar Astrophysics (astro-ph.SR); Chemical Physics (physics.chem-ph)
[22]  arXiv:2405.01320 (cross-list from cond-mat.mtrl-sci) [pdf, other]
Title: Unsupervised identification of local atomic environment from atomistic potential descriptors
Authors: Lukáš Kývala, Pablo Montero De Hijes, Christoph Dellago
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[23]  arXiv:2405.00972 (cross-list from cs.CL) [pdf, other]
Title: CACTUS: Chemistry Agent Connecting Tool-Usage to Science
Authors: Andrew D. McNaughton, Gautham Ramalaxmi, Agustin Kruel, Carter R. Knutson, Rohith A. Varikoti, Neeraj Kumar
Subjects: Computation and Language (cs.CL); Artificial Intelligence (cs.AI); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph); Quantitative Methods (q-bio.QM)
[24]  arXiv:2405.00949 (cross-list from cs.LG) [pdf, other]
Title: The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA
Authors: Lee Youngmin, Lang S.I.D. Andrew, Cai Duoduo, Wheat R. Stephen
Subjects: Machine Learning (cs.LG); Computation and Language (cs.CL); Chemical Physics (physics.chem-ph); Biomolecules (q-bio.BM)
[25]  arXiv:2405.00783 (cross-list from cond-mat.stat-mech) [pdf, other]
Title: Microscopic origin of twist-dependent electron transfer rate in bilayer graphene
Authors: Leonardo Coello Escalante, David T. Limmer
Subjects: Statistical Mechanics (cond-mat.stat-mech); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph)
[26]  arXiv:2405.00744 (cross-list from physics.bio-ph) [pdf, ps, other]
Title: Formation of extraterrestrial peptides and their derivatives
Authors: Serge A. Krasnokutski, Cornelia Jager, Thomas Henning, Claude Geffroy, Quentin B. Remaury, Pauline Poinot
Subjects: Biological Physics (physics.bio-ph); Earth and Planetary Astrophysics (astro-ph.EP); Astrophysics of Galaxies (astro-ph.GA); Chemical Physics (physics.chem-ph)

Thu, 2 May 2024

[27]  arXiv:2405.00649 [pdf, other]
Title: Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
Authors: Evaristo Villaseco Arribas, Neepa T. Maitra
Subjects: Chemical Physics (physics.chem-ph)
[28]  arXiv:2405.00512 [pdf, other]
Title: Quantum rates in dissipative systems with spatially varying friction
Authors: Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo, Mariana Rossi, Stuart C. Althorpe, Yair Litman
Subjects: Chemical Physics (physics.chem-ph)
[29]  arXiv:2405.00339 [pdf, ps, other]
Title: Canonized then Minimized RMSD for Three-Dimensional Structures
Authors: Jie Li, Qian Chen, Jingwei Weng, Jianming Wu, Xin Xu
Subjects: Chemical Physics (physics.chem-ph)
[30]  arXiv:2405.00279 [pdf, other]
Title: Beyond a Richardson-Gaudin mean-field: Slater-Condon rules and perturbation theory
Authors: Paul A. Johnson
Subjects: Chemical Physics (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el)
[31]  arXiv:2405.00203 [pdf, ps, other]
Title: A simple truth hidden in plain sight: All molecules are entangled according to chemical common sense
Authors: Jing Kong
Subjects: Chemical Physics (physics.chem-ph)
[32]  arXiv:2405.00193 [pdf, other]
Title: Thawed Gaussian wavepacket dynamics with $Δ$-machine learned potentials
Authors: Rami Gherib, Ilya G. Ryabinkin, Scott N. Genin
Comments: 12 pages, 3 figures
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[33]  arXiv:2405.00521 (cross-list from physics.optics) [pdf, other]
Title: Temperature dependence of Coherent versus spontaneous Raman Scattering
Authors: Giovanni Batignani, Emanuele Mai, Miles Martinati, Mohanan M. Neethish, Shaul Mukamel, Tullio Scopigno
Subjects: Optics (physics.optics); Chemical Physics (physics.chem-ph)

Wed, 1 May 2024

[34]  arXiv:2404.19405 [pdf, other]
Title: Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
Authors: Anthony Scemama, Andreas Savin
Subjects: Chemical Physics (physics.chem-ph)
[35]  arXiv:2404.19280 [pdf, ps, other]
Title: Unveiling the effects of Cu doping on the H2 activation by CeO2 surface frustrated Lewis pairs
Authors: Tongtong Liu, Xinyi Wu, Kaisi Liu, Lei Liu
Subjects: Chemical Physics (physics.chem-ph)
[36]  arXiv:2404.19172 [pdf, other]
Title: Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
Authors: Kalman Szenes, Maximilian Moerchen, Paul Fischill, Markus Reiher
Comments: 12 pages, 4 figures, 1 table
Subjects: Chemical Physics (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[37]  arXiv:2404.19599 (cross-list from physics.atom-ph) [pdf, other]
Title: Parity and time-reversal symmetry violation in diatomic molecules: LaO, LaS and LuO
Authors: Yuly Chamorro, Victor Flambaum, Ronald F. Garcia Ruiz, Anastasia Borschevsky, Lukáš F. Pašteka
Subjects: Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph)
[38]  arXiv:2404.19137 (cross-list from cond-mat.str-el) [pdf, other]
Title: Thermoelectric transport properties of the quasi-one-dimensional dimer-Mott insulator $β'$-(BEDT-TTF)$_2$ICl$_2$
Authors: Kyohei Eguchi, Takeru Ito, Yoshiki J. Sato, Ryuji Okazaki, Hiromi Taniguchi
Comments: 7 pages, 5 figures. Accepted for publication in Phys. Rev. Materials
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Materials Science (cond-mat.mtrl-sci); Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[39]  arXiv:2404.18945 (cross-list from physics.bio-ph) [pdf, other]
Title: Advanced analysis of single-molecule spectroscopic data
Authors: Joshua L. Botha, Bertus van Heerden, Tjaart P.J. Krüger
Comments: 22 pages, 19 figures
Subjects: Biological Physics (physics.bio-ph); Chemical Physics (physics.chem-ph); Data Analysis, Statistics and Probability (physics.data-an); Optics (physics.optics)

Tue, 30 Apr 2024 (showing first 11 of 14 entries)

[40]  arXiv:2404.18879 [pdf, other]
Title: SCN as a Local Probe of Protein Structural Dynamics
Authors: Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer, Markus Meuwly
Subjects: Chemical Physics (physics.chem-ph)
[41]  arXiv:2404.18877 [pdf, other]
Title: High-Energy Reaction Dynamics of N$_{3}$
Authors: JingChun Wang (co-first), Juan Carlos San Vicente Veliz (co-first), Markus Meuwly
Subjects: Chemical Physics (physics.chem-ph)
[42]  arXiv:2404.18787 [pdf, other]
Title: Understanding Radicals via Orbital Parities
Authors: Reza G. Shirazi, Benedikt M. Schoenauer, Peter Schmitteckert, Michael Marthaler, Vladimir Rybkin
Subjects: Chemical Physics (physics.chem-ph)
[43]  arXiv:2404.18737 [pdf, other]
Title: A general framework for active space embedding methods: applications in quantum computing
Authors: Stefano Battaglia, Max Rossmannek, Vladimir V. Rybkin, Ivano Tavernelli, Jürg Hutter
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el); Quantum Physics (quant-ph)
[44]  arXiv:2404.18691 [pdf, other]
Title: Efficient Random Phase Approximation for Diradicals
Authors: Reza G. Shirazi, Vladimir V. Rybkin, Michael Marthaler, Dmitry S. Golubev
Subjects: Chemical Physics (physics.chem-ph)
[45]  arXiv:2404.18292 [pdf, other]
Title: Excimer Formation in Zinc-phthalocyanine Revealed using Ultrafast Electron Diffraction
Authors: Sebastian Hammer (1), Tristan L. Britt (1), Laurenz Kremeyer (1), Maximilian Rödel (2), David Cai (1), Jens Pflaum (2 and 3), Bradley Siwick (1) ((1) Centre for the Physics of Materials, Departments of Physics and Chemistry, McGill University, Montreal, Canada, (2) Experimental Physics 6, Julius-Maximilians University Würzburg, Würzburg, Germany, (3) CAE Bayern, Würzburg, Germany)
Subjects: Chemical Physics (physics.chem-ph)
[46]  arXiv:2404.17744 [pdf, other]
Title: Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
Authors: Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales, Dominika Zgid
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Atomic and Molecular Clusters (physics.atm-clus); Biological Physics (physics.bio-ph)
[47]  arXiv:2404.18878 (cross-list from quant-ph) [pdf, other]
Title: Spin coupling is all you need: Encoding strong electron correlation on quantum computers
Authors: Daniel Marti-Dafcik, Hugh G. A. Burton, David P. Tew
Subjects: Quantum Physics (quant-ph); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph)
[48]  arXiv:2404.18303 (cross-list from quant-ph) [pdf, other]
Title: Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
Authors: Benchen Huang, Yi-Ting Chen, Brajesh Gupt, Martin Suchara, Anh Tran, Sam McArdle, Giulia Galli
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)
[49]  arXiv:2404.18223 (cross-list from cs.CE) [pdf, other]
Title: On the suitability of single-edge notch tension (SENT) testing for assessing hydrogen-assisted cracking susceptibility
Authors: L. Cupertino-Malheiros, T.K. Mandal, F. Thebault, E. Martínez-Pañeda
Subjects: Computational Engineering, Finance, and Science (cs.CE); Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph); Chemical Physics (physics.chem-ph)
[50]  arXiv:2404.18129 (cross-list from cond-mat.soft) [pdf, other]
Title: Stability and Elasticity of Ultrathin Sphere-Patterned Block Copolymer Films
Authors: Le Qiao, Daniel A. Vega, Friederike Schmid
Journal-ref: Macromolecules 2024, XXXX, XXX, XXX-XXX
Subjects: Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[ total of 53 entries: 1-50 | 51-53 ]
[ showing 50 entries per page: fewer | more | all ]

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