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Chemical Physics

Authors and titles for recent submissions

[ total of 45 entries: 1-25 | 26-45 ]
[ showing 25 entries per page: fewer | more | all ]

Wed, 24 Apr 2024

[1]  arXiv:2404.14593 [pdf, ps, other]
Title: Modeling of Collision-Induced Excitation and Quenching of Atomic Nitrogen
Authors: Yanze Wu, Majdi Hochlaf, George C. Schatz
Subjects: Chemical Physics (physics.chem-ph)
[2]  arXiv:2404.14512 [pdf, other]
Title: Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Authors: Qiaohong Wang, Valay Agarawal, Matthew R. Hermes, Mario Motta, Julia E. Rice, Gavin O. Jones, Laura Gagliardi
Subjects: Chemical Physics (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el)
[3]  arXiv:2404.14505 [pdf, other]
Title: Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
Authors: Davood B. Dar, Anna Baranova, Neepa T. Maitra
Subjects: Chemical Physics (physics.chem-ph); Atomic Physics (physics.atom-ph); Computational Physics (physics.comp-ph)
[4]  arXiv:2404.15032 (cross-list from astro-ph.SR) [pdf, other]
Title: Quantum study of the CH$_3^+$ photodissociation in full dimension Neural Networks potential energy surfaces
Authors: Pablo del Mazo-Sevillano, Alfredo Aguado, Javier R. Goicoechea, Octavio Roncero
Comments: 14 pages, 12 figures, J. Chem. Phys in press
Subjects: Solar and Stellar Astrophysics (astro-ph.SR); Astrophysics of Galaxies (astro-ph.GA); Chemical Physics (physics.chem-ph)
[5]  arXiv:2404.14911 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Photoinduced Spin Centers in Photocatalytic Metal-Organic Framework UiO-66
Authors: Anastasiia Kultaeva, Timur Biktagirov, Andreas Sperlich, Patrick Dörflinger, Mauricio E. Calvo, Eugenio Otal, Vladimir Dyakonov
Comments: 16 pages, 9 figures
Subjects: Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph); Chemical Physics (physics.chem-ph)
[6]  arXiv:2404.14813 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Ultrafast nanocomposite scintillators based on Cd-enhanced CsPbCl3 nanocrystals in polymer matrix
Authors: Andrea Erroi, Francesco Carulli, Francesca Cova, Isabel Frank, Matteo L. Zaffalon, Jordi Llusar, Sara Mecca, Alessia Cemmi, Ilaria Di Sarcina, Francesca Rossi, Luca Beverina, Francesco Meinardi, Ivan Infante, Etiennette Auffray, Sergio Brovelli
Journal-ref: ACS Energy Letters, 2024
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[7]  arXiv:2404.14744 (cross-list from cond-mat.mtrl-sci) [pdf, other]
Title: Strong exciton-polariton correlations shape the many-body polariton dynamics in two-dimensional metal halide semiconductor microcavities: Competitive pathways for polariton condensation
Authors: Victoria Quirós-Cordero, Esteban Rojas-Gatjens, Martín Gómez-Dominguez, Hao Li, Carlo A. R. Perini, Natalie Stingelin, Eric R. Bittner, Juan-Pablo Correa-Baena, Ajay Ram Srimath Kandada, Carlos Silva-Acuña
Comments: 27 pages, 6 figures, plus supplementary material document
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[8]  arXiv:2404.14531 (cross-list from quant-ph) [pdf, other]
Title: Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Authors: Dániel Nagy, Peter Reinholdt, Phillip W. K. Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P. A. Sauer
Comments: 18 pages, 5 figures
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)
[9]  arXiv:2404.14413 (cross-list from physics.geo-ph) [pdf, ps, other]
Title: A community-led calibration of the Zr isotope Reference Materials: NIST candidate RM 8299 and SRM 3169
Authors: François L.H. Tissot, Mauricio Ibañez-Mejia, Savelas A. Rabb, Rebecca A. Kraft, Robert D. Vocke, Manuela A. Fehr, Maria Schönbächler, Haolan Tang, Edward D. Young
Journal-ref: Journal of Analytical Atomic Spectrometry, 38(10), pp.2087-2104 (2023)
Subjects: Geophysics (physics.geo-ph); Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)

Tue, 23 Apr 2024

[10]  arXiv:2404.14338 [pdf, other]
Title: Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina
Authors: Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin, Toon Verstraelen
Subjects: Chemical Physics (physics.chem-ph)
[11]  arXiv:2404.14174 [pdf, other]
Title: Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
Authors: Richard Einsele, Roland Mitrić
Comments: 21 pages, 13 figures
Subjects: Chemical Physics (physics.chem-ph)
[12]  arXiv:2404.14170 [pdf, other]
Title: A Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite Precursor
Authors: Jelle Vekeman, Dries Vandenabeele, Nikolaus Doppelhammer, Elisabeth Vandeurzen, Eric Breynaert, Christine E. A. Kirschhock, Toon Verstraelen
Subjects: Chemical Physics (physics.chem-ph)
[13]  arXiv:2404.14021 [pdf, ps, other]
Title: Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics
Authors: Arif Ullah, Yu Huang, Ming Yang, Pavlo O. Dral
Comments: Two figures
Subjects: Chemical Physics (physics.chem-ph)
[14]  arXiv:2404.13430 [pdf, other]
Title: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Authors: Chenru Duan, Guan-Horng Liu, Yuanqi Du, Tianrong Chen, Qiyuan Zhao, Haojun Jia, Carla P. Gomes, Evangelos A. Theodorou, Heather J. Kulik
Comments: 5 figures, 1 table
Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)
[15]  arXiv:2404.13395 [pdf, ps, other]
Title: Can the combination of in situ differential impedance spectroscopy and 27Al NMR detect incongruent zeolite crystallization?
Authors: Dries Vandenabeele, Nikolaus Doppelhammer, Sambhu Radhakrishnan, Vinod Chandran C., Bernhard Jacoby, Christine Kirschhock, Eric Breynaert
Subjects: Chemical Physics (physics.chem-ph)
[16]  arXiv:2404.13368 [pdf, other]
Title: Synergistic integration of physical embedding and machine learning enabling precise and reliable force field
Authors: Lifeng Xu, Jian Jiang
Comments: 21 pages; 5 figures
Subjects: Chemical Physics (physics.chem-ph)
[17]  arXiv:2404.13231 [pdf, other]
Title: Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Authors: Stephen H. Yuwono, Run R. Li, Tianyuan Zhang, Edward F. Valeev, Xiaosong Li, A. Eugene DePrince III
Subjects: Chemical Physics (physics.chem-ph)
[18]  arXiv:2404.14336 (cross-list from q-bio.MN) [pdf, other]
Title: Transitions and Thermodynamics on Species Graphs of Chemical Reaction Networks
Authors: Keisuke Sugie, Dimitri Loutchko, Tetsuya J. Kobayashi
Comments: 8 pages, 4 figures
Subjects: Molecular Networks (q-bio.MN); Biological Physics (physics.bio-ph); Chemical Physics (physics.chem-ph)
[19]  arXiv:2404.14258 (cross-list from quant-ph) [pdf, other]
Title: Quantum-Enhanced Neural Exchange-Correlation Functionals
Authors: Igor O. Sokolov, Gert-Jan Both, Art D. Bochevarov, Pavel A. Dub, Daniel S. Levine, Christopher T. Brown, Shaheen Acheche, Panagiotis Kl. Barkoutsos, Vincent E. Elfving
Subjects: Quantum Physics (quant-ph); Disordered Systems and Neural Networks (cond-mat.dis-nn); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[20]  arXiv:2404.14101 (cross-list from quant-ph) [pdf, other]
Title: Efficient molecular conformation generation with quantum-inspired algorithm
Authors: Yunting Li, Xiaopeng Cui, Zhaoping Xiong, Zuoheng Zou, Bowen Liu, Bi-Ying Wang, Runqiu Shu, Huangjun Zhu, Nan Qiao, Man-Hong Yung
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)
[21]  arXiv:2404.13560 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Tailoring Photoluminescence by Strain-Engineering in Layered Perovskite Flakes
Authors: Davide Spirito, María Barra-Burillo, Francesco Calavalle, Costanza Lucia Manganelli, Marco Gobbi, Rainer Hillenbrand, Fèlix Casanova, Luis E. Hueso, Beatriz Martín-García
Comments: 4 figures
Journal-ref: Nano Lett. 2022, 22 (10), 4153-4160
Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph)
[22]  arXiv:2404.13403 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Magnetic properties of layered hybrid organic-inorganic metal-halide perovskites: transition metal, organic cation and perovskite phase effects
Authors: Yaiza Asensio, Sergio Marras, Davide Spirito, Marco Gobbi, Mihail Ipatov, Fèlix Casanova, Aurelio Mateo-Alonso, Luis E. Hueso, Beatriz Martín-García
Comments: 5 figures
Journal-ref: Adv. Funct. Mater. 2022, 32, 2207988
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[23]  arXiv:2404.13393 (cross-list from cs.LG) [pdf, other]
Title: Transfer Learning for Molecular Property Predictions from Small Data Sets
Authors: Thorren Kirschbaum, Annika Bande
Subjects: Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)
[24]  arXiv:2404.13369 (cross-list from physics.atom-ph) [pdf, other]
Title: Isotope shift factors with quantum electrodynamics effects for many-electron systems: A study of the nuclear charge radius of $^{26m}$Al
Authors: Leonid V. Skripnikov, Sergey D. Prosnyak, Aleksei V. Malyshev, Michail Athanasakis-Kaklamanakis, Alex Jose Brinson, Kei Minamisono, Fabian C. Pastrana Cruz, Jordan Ray Reilly, Brooke J. Rickey, Ronald. F. Garcia Ruiz
Subjects: Atomic Physics (physics.atom-ph); Nuclear Theory (nucl-th); Chemical Physics (physics.chem-ph)

Mon, 22 Apr 2024 (showing first 1 of 6 entries)

[25]  arXiv:2404.12842 [pdf, other]
Title: Accurate and Fast Geometry Optimization with Time Estimation and Method Switching
Authors: Satoshi Imamura, Akihiko Kasagi, Eiji Yoshida
Comments: 24 pages, 8 figures
Subjects: Chemical Physics (physics.chem-ph)
[ total of 45 entries: 1-25 | 26-45 ]
[ showing 25 entries per page: fewer | more | all ]

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