Chemical Physics

Authors and titles for recent submissions

• Wed, 1 May 2024
• Tue, 30 Apr 2024
• Mon, 29 Apr 2024
• Fri, 26 Apr 2024
• Thu, 25 Apr 2024

Wed, 1 May 2024

[1]  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)

[2]  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)

[3]  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)

[4]  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)

[5]  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)

[6]  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

[7]  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)

[8]  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)

[9]  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)

[10]  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)

[11]  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)

[12]  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)

[13]  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)

[14]  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)

[15]  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)

[16]  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)

[17]  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)

[18]  arXiv:2404.17756 (cross-list from cond-mat.soft) [pdf, other]

Title: Suppressed self-diffusion of nanoscale constituents of a complex liquid

Authors: Christian P. N. Tanner, Vivian R. K. Wall, Mumtaz Gababa, Joshua Portner, Ahhyun Jeong, Matthew J. Hurley, Nicholas Leonard, Jonathan G. Raybin, James K. Utterback, Ahyoung Kim, Andrei Fluerasu, Yanwen Sun, Johannes Moeller, Alexey Zozulya, Wonhyuk Jo, Anders Madsen, Dmitri V. Talapin, Samuel W. Teitelbaum, Naomi S. Ginsberg

Comments: 15 pages, 4 figures

Subjects: Soft Condensed Matter (cond-mat.soft); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci); Statistical Mechanics (cond-mat.stat-mech); Chemical Physics (physics.chem-ph)

[19]  arXiv:2404.17650 (cross-list from cond-mat.soft) [pdf, other]

Title: Thermodynamic Origin of Water's Thermal Conductivity Maximum

Authors: Oliver R. Gittus, Fernando Bresme

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

[20]  arXiv:2404.17643 (cross-list from physics.flu-dyn) [pdf, other]

Title: Simultaneous measurement of extensional stress and flow birefringence field for uniaxially extending worm-like micellar solutions

Authors: Masakazu Muto, Tatsuya Yoshino, Shinji Tamano

Subjects: Fluid Dynamics (physics.flu-dyn); Chemical Physics (physics.chem-ph); Optics (physics.optics)

Mon, 29 Apr 2024 (showing first 5 of 10 entries)

[21]  arXiv:2404.17362 [pdf, other]

Title: Vibrational coherences in half-broadband 2D electronic spectroscopy: spectral filtering to identify excited state displacements

Authors: Dale Green, Giovanni Bressan, Ismael A. Heisler, Stephen R. Meech, Garth A. Jones

Comments: Submitted to Journal of Chemical Physics special edition following XXI Time Resolved Vibrational Spectroscopy (TRVS2023) conference. 12 pages with 7 figures and 14 supplementary figures

Subjects: Chemical Physics (physics.chem-ph)

[22]  arXiv:2404.17328 [pdf, ps, other]

Title: Isotope effect in the Morse approximation of the ground state term of hydrogen molecule nH2, n = 1-7. Herzberg anomaly and anharmonicity

Authors: Gleb S. Denisov, Edem R. Chakalov, Peter M. Tolstoy

Subjects: Chemical Physics (physics.chem-ph)

[23]  arXiv:2404.17133 [pdf, other]

Title: Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning

Authors: Zehao Zhou, Shane M. Parker

Comments: 13 pages, 6 figures

Subjects: Chemical Physics (physics.chem-ph)

[24]  arXiv:2404.17115 [pdf, ps, other]

Title: Resolving the size and charge of small particles: a predictive model of nanopore mechanics

Authors: Samuel Bearden, Tigran M. Abramyan, Dmitry Gil, Jessica Johnson, Anton Murashko, Sergei Makaev, David Mai, Alexander Baranchikov, Vladimir Ivanov, Vladimir Reukov, Guigen Zhang

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

[25]  arXiv:2404.16942 [pdf, other]

Title: Adaptive atomic basis sets

Authors: Danish Khan, Maximilian L. Ach, O. Anatole von Lilienfeld

Subjects: Chemical Physics (physics.chem-ph)

• Wed, 1 May 2024
• Tue, 30 Apr 2024
• Mon, 29 Apr 2024
• Fri, 26 Apr 2024
• Thu, 25 Apr 2024