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Chemical Physics

Authors and titles for recent submissions

[ total of 49 entries: 1-25 | 26-49 ]
[ showing 25 entries per page: fewer | more | all ]

Mon, 29 Apr 2024

[1]  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)
[2]  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)
[3]  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)
[4]  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)
[5]  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)
[6]  arXiv:2404.16911 [pdf, other]
Title: HEroBM: a deep equivariant graph neural network for universal backmapping from coarse-grained to all-atom representations
Authors: Daniele Angioletti, Stefano Raniolo, Vittorio Limongelli
Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG); Biomolecules (q-bio.BM)
[7]  arXiv:2404.16892 [pdf, other]
Title: Photon correlation time-asymmetry and dynamical coherence in multichromophoric systems
Authors: Charlie Nation, Hallmann Oskar Gestsson, Alexandra Olaya-Castro
Comments: 5 + 16 pages, 3 + 9 figures
Subjects: Chemical Physics (physics.chem-ph); Biological Physics (physics.bio-ph); Quantum Physics (quant-ph)
[8]  arXiv:2404.17226 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Unveiling the Boson Peaks in Amorphous Phase-Change Materials
Authors: Jens Moesgaard, Tomoki Fujita, Shuai Wei
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[9]  arXiv:2404.17130 (cross-list from physics.app-ph) [pdf, ps, other]
Title: Ultralow-Power Single-Sensor-Based E-Nose System Powered by Duty Cycling and Deep Learning for Real-Time Gas Identification
Authors: Taejung Kim, Yonggi Kim, Wootaek Cho, Jong-Hyun Kwak, Jeonghoon Cho, Youjang Pyeon, Jae Joon Kim, Heungjoo Shin
Comments: 67 pages, 10 figures
Subjects: Applied Physics (physics.app-ph); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph)
[10]  arXiv:2404.17026 (cross-list from cond-mat.stat-mech) [pdf, other]
Title: Enzymatic Aggregation
Authors: P. L. Krapivsky, S. Redner
Comments: 8 pages, 1 figure
Subjects: Statistical Mechanics (cond-mat.stat-mech); Biological Physics (physics.bio-ph); Chemical Physics (physics.chem-ph); Quantitative Methods (q-bio.QM)

Fri, 26 Apr 2024

[11]  arXiv:2404.16762 [pdf, other]
Title: Analysis of Ethanol Blending Effects on Auto-Ignition and Heat Release in n-Heptane/Ethanol Non-Premixed Flames
Authors: Liang Ji, Kalyanasundaram Seshadri
Subjects: Chemical Physics (physics.chem-ph); Numerical Analysis (math.NA)
[12]  arXiv:2404.16759 [pdf, ps, other]
Title: Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic table
Authors: G.-Q. Hai, L. Cândido, B. G. A. Brito, Y. Liu
Comments: 6 pages, 1 figure, and 2 tables
Subjects: Chemical Physics (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el)
[13]  arXiv:2404.16655 [pdf, ps, other]
Title: Rational Designing of Anthocyanidins-Directed Near-Infrared Two-Photon Fluorescence Probes
Authors: Xiu-e Zhang, Xue Wei, Wei-Bo Cui, Jin-Pu Bai, Aynur Matyusup, Jing-Fu Guo, Hui Li, Ai-Min Ren
Subjects: Chemical Physics (physics.chem-ph); Optics (physics.optics)
[14]  arXiv:2404.16586 [pdf, other]
Title: Reduced density matrix formulation of quantum linear response
Authors: Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P. A. Sauer, Jacob Kongsted, Sonia Coriani
Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[15]  arXiv:2404.16568 [pdf, other]
Title: Simulating Ultrafast Transient Absorption Spectra from First Principles using a Time-Dependent Configuration Interaction Probe
Authors: Arshad Mehmood, Myles C. Silfies, Andrew S. Durden, Thomas K. Allison, Benjamin G. Levine
Comments: Supplementary materials available upon request
Subjects: Chemical Physics (physics.chem-ph)
[16]  arXiv:2404.16149 [pdf, other]
Title: $Δ$ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
Authors: Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli, Vijay Krishna, Stefan Knecht, Fabijan Pavošević
Subjects: Chemical Physics (physics.chem-ph)
[17]  arXiv:2404.16799 (cross-list from cond-mat.stat-mech) [pdf, other]
Title: Model-free inference of memory in conformational dynamics of a multi-domain protein
Authors: Leonie Vollmar, Rick Bebon, Julia Schimpf, Bastian Flietel, Sirin Celiksoy, Carsten Sönnichsen, Aljaž Godec, Thorsten Hugel
Subjects: Statistical Mechanics (cond-mat.stat-mech); Soft Condensed Matter (cond-mat.soft); Biological Physics (physics.bio-ph); Chemical Physics (physics.chem-ph)
[18]  arXiv:2404.16603 (cross-list from cond-mat.stat-mech) [pdf, other]
Title: Freezing density scaling of transport coefficients in the Weeks-Chandler-Andersen fluid
Authors: S. A. Khrapak, A. G. Khrapak
Comments: 6 pages, 2 figures
Journal-ref: The Journal of Chemical Physics 160, 134504 (2024)
Subjects: Statistical Mechanics (cond-mat.stat-mech); Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[19]  arXiv:2404.16465 (cross-list from physics.app-ph) [pdf, ps, other]
Title: In Situ Characterisation of Graphene Growth on Liquid Copper-Gallium Alloys: Paving the Path for Cost-Effective Synthesis
Authors: Valentina Rein, Florian Letellier, Maciej Jankowski, Marc de Voogd, Mahesh Prabhu, Lipeng Yao, Gertjan van Baarle, Gilles Renaud, Mehdi Saedi, Irene M. N. Groot, Oleg V. Konovalov
Journal-ref: Applied Surface Science, 657 (2024) 159723
Subjects: Applied Physics (physics.app-ph); Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[20]  arXiv:2404.16252 (cross-list from math.OC) [pdf, other]
Title: Stabilization of hyperbolic reaction-diffusion systems on directed networks through the generalized Routh-Hurwitz criterion for complex polynomials
Authors: Riccardo Muolo, Anthony Hastir, Hiroya Nakao
Comments: Published in: 2024 SICE International Symposium on Control Systems (SICE ISCS)
Subjects: Optimization and Control (math.OC); Dynamical Systems (math.DS); Pattern Formation and Solitons (nlin.PS); Chemical Physics (physics.chem-ph)
[21]  arXiv:2404.16245 (cross-list from quant-ph) [pdf, ps, other]
Title: Computationally Efficient Molecular Integrals of Solid Harmonic Gaussian Orbitals Using Quantum Entanglement of Angular Momentum
Authors: Hang Hu, Gilles Peslherbe, Hsu Kiang Ooi, Anguang Hu
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

Thu, 25 Apr 2024

[22]  arXiv:2404.15893 [pdf, other]
Title: The generalized method of separation of variables for diffusion-influenced reactions: Irreducible Cartesian tensors technique
Authors: Sergey D. Traytak
Subjects: Chemical Physics (physics.chem-ph)
[23]  arXiv:2404.15768 [pdf, ps, other]
Title: Computational Design of Boron-Free Triangular Molecules with Inverted Singlet-Triplet Energy Gap
Authors: M.W. Duszka, M.F. Rode, A.L. Sobolewski
Comments: 22 pages, 12 figures, 2 tables
Subjects: Chemical Physics (physics.chem-ph)
[24]  arXiv:2404.15517 [pdf, other]
Title: A Rotational/Roto-translational Constraint Method for Condensed Matter
Authors: Jitai Yang, Ke Li, Jia Liu, Jia Nie, Hui Li
Subjects: Chemical Physics (physics.chem-ph)
[25]  arXiv:2404.15614 (cross-list from quant-ph) [pdf, other]
Title: Unitary Basis Transformations in Mixed Quantum-Classical Dynamics
Authors: Ken Miyazaki, Alex Krotz, Roel Tempelaar
Comments: 14 pages, 5 figures including a Table of Contents figure
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)
[ total of 49 entries: 1-25 | 26-49 ]
[ showing 25 entries per page: fewer | more | all ]

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