Chemical Physics

Authors and titles for physics.chem-ph in Mar 2024

[1]  arXiv:2403.00328 [pdf, other]

Title: Inverse optically-induced ring currents in ring-shaped molecules

Authors: Krishna Reddy Nandipati, Sudip Sasmal, Oriol Vendrell

Comments: 22 pages, 4 figures

Subjects: Chemical Physics (physics.chem-ph)

[2]  arXiv:2403.00577 [pdf, other]

Title: Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics

Authors: Zhan Tong Zhang, Jiří J. L. Vaníček

Comments: 17 pages, 4 figures

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

[3]  arXiv:2403.00702 [pdf, other]

Title: Ab initio simulation of single vibronic level fluorescence spectra of anthracene using Hagedorn wavepackets

Authors: Zhan Tong Zhang, Jiří J. L. Vaníček

Comments: 12 pages, 3 figures; v2: added link to arXiv:2403.00577 in reference

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

[4]  arXiv:2403.00857 [pdf, other]

Title: Two-colour photon correlations probe coherent vibronic contributions to electronic excitation transport under incoherent illumination

Authors: Charlie Nation, Valentina Notararigo, Hallmann Oskar Gestsson, Luca Sapienza, Alexandra Olaya-Castro

Comments: 10 + 8 pages, comments welcome

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

[5]  arXiv:2403.00925 [pdf, ps, other]

Title: Atomic scale insights into NaCl nucleation in nanoconfined environments

Authors: Ruiyu Wang, Pratyush Tiwary

Subjects: Chemical Physics (physics.chem-ph)

[6]  arXiv:2403.01007 [pdf, other]

Title: Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory

Authors: Eirik F. Kjønstad, Sara Angelico, Henrik Koch

Comments: 29 pages, 3 figures, 2 tables

Subjects: Chemical Physics (physics.chem-ph)

[7]  arXiv:2403.01020 [pdf, ps, other]

Title: Theoretical Prediction of Low-Energy Experimental Photoelectron Spectra of Al$_n$Ni$^{-}$ Clusters (n=1-13)

Authors: Paulo H. Acioli

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

[8]  arXiv:2403.01039 [pdf, ps, other]

Title: RISMiCal: A software package to perform fast RISM/3D-RISM calculations

Authors: Yutaka Maruyama, Nori Yoshida

Subjects: Chemical Physics (physics.chem-ph)

[9]  arXiv:2403.01045 [pdf, other]

Title: Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory

Authors: Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul, Sara Angelico, Dennis Mayer, Markus Gühr, Thomas J. A. Wolf, Todd J. Martínez, Henrik Koch

Comments: 42 pages, 23 figures

Subjects: Chemical Physics (physics.chem-ph)

[10]  arXiv:2403.01176 [pdf, other]

Title: Hydrogen uptake kinetics of cathodic polarized metals in aqueous electrolytes

Authors: L. Cupertino-Malheiros, M. Duportal, T. Hageman, E. Martínez-Pañeda

Journal-ref: Corrosion Science 231, 111959 (2024)

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

[11]  arXiv:2403.01284 [pdf, other]

Title: Angular Momentum Transfer between a Molecular System and a Continuous Circularly Polarized Light Field under the Born-Oppenheimer Framework

Authors: Xuezhi Bian, Joseph Subotnik

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

[12]  arXiv:2403.01288 [pdf, other]

Title: Spin-Dependent Stereochemistry: A Non-adiabatic Quantum Dynamics Case Study of S + H2 -> SH + H Reaction

Authors: Xuezhi Bian, Joseph Subotnik

Subjects: Chemical Physics (physics.chem-ph)

[13]  arXiv:2403.01772 [pdf, other]

Title: A Simple and Accurate Method for Computing Optimized Effective Potentials for Exact Exchange Energy

Authors: Hideaki Takahashi

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

[14]  arXiv:2403.01980 [pdf, other]

Title: Chemical Transferability and Accuracy of Ionic Liquid Simulations with Machine Learning Interatomic Potentials

Authors: Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang, Andrea Cepellotti, Kyle Bystrom, Anders Johansson, Lixin Sun, Simon Batzner, Albert Musaelian, Jarad A. Mason, Boris Kozinsky, Nicola Molinari

Comments: 10 pages, 2 figures

Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

[15]  arXiv:2403.02055 [pdf, other]

Title: Triplet Rydberg states of aluminum monofluoride

Authors: N. Walter, M. Doppelbauer, S. Schaller, X. Liu, R. Thomas, S. Wright, B.G. Sartakov, G. Meijer

Subjects: Chemical Physics (physics.chem-ph)

[16]  arXiv:2403.02350 [pdf, other]

Title: Selected non-orthogonal configuration interaction with compressed single and double excitations

Authors: Chong Sun, Fei Gao, Gustavo E. Scuseria

Subjects: Chemical Physics (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el); Computational Physics (physics.comp-ph)

[17]  arXiv:2403.02542 [pdf, other]

Title: Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo

Authors: Zoran Sukurma, Martin Schlipf, Moritz Humer, Amir Taheridehkordi, Georg Kresse

Comments: 13 pages, 6 figures

Subjects: Chemical Physics (physics.chem-ph)

[18]  arXiv:2403.02796 [pdf, other]

Title: Extended Donnan model for ion partitioning in charged nanopores

Authors: R. Wang, M. Elimelech, P.M. Biesheuvel

Subjects: Chemical Physics (physics.chem-ph)

[19]  arXiv:2403.02844 [pdf, ps, other]

Title: Rotational-state-selected Carbon Astrochemistry

Authors: Jutta Toscano

Journal-ref: Chimia 78, 40-44 (2024)

Subjects: Chemical Physics (physics.chem-ph); Instrumentation and Methods for Astrophysics (astro-ph.IM); Space Physics (physics.space-ph)

[20]  arXiv:2403.02865 [pdf, other]

Title: SCINE -- Software for Chemical Interaction Networks

Authors: Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher, Miguel Steiner, Jan-Grimo Sobez, Charlotte H. Mueller, Maximilian Moerchen, Veronika Klasovita, Stephanie A. Grimmel, Marco Eckhoff, Katja-Sophia Csizi, Francesco Bosia, Moritz Bensberg, Markus Reiher

Comments: 27 pages, 10 figures

Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

[21]  arXiv:2403.02890 [pdf, other]

Title: Coupling Polyatomic Molecules to Lossy Nanocavities: Lindblad versus Schrödinger description

Authors: Csaba Fábri, Attila G. Császár, Gábor J. Halász, Lorenz S. Cederbaum, Ágnes Vibók

Subjects: Chemical Physics (physics.chem-ph)

[22]  arXiv:2403.03133 [pdf, ps, other]

Title: Isostructural Softening of Vulcanized Nanocomposites

Authors: Guilhem P. Baeza, Florent Dalmas, Fabien Dutertre, Jean-Charles Majesté

Journal-ref: Soft Matter, 2020,16, 3180-3186

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

[23]  arXiv:2403.03286 [pdf, other]

Title: Neural network backflow for ab-initio quantum chemistry

Authors: An-Jun Liu, Bryan K. Clark

Subjects: Chemical Physics (physics.chem-ph); Disordered Systems and Neural Networks (cond-mat.dis-nn); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)

[24]  arXiv:2403.03316 [pdf, other]

Title: Environmentally driven symmetry-breaking quenches dual fluorescence in proflavine

Authors: Kye E. Hunter, Yuezhi Mao, Alex W. Chin, Tim J. Zuehlsdorff

Comments: Supplementary material included. Data available at DOI: 10.5281/zenodo.10699238. Additional code available at DOI: 10.5281/zenodo.10712009

Subjects: Chemical Physics (physics.chem-ph)

[25]  arXiv:2403.03364 [pdf, other]

Title: Exchange-correlation energy from Green's functions

Authors: Steven Crisostomo, E.K.U. Gross, Kieron Burke

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