Chemical Physics

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

[1]  arXiv:2404.00014 [pdf, ps, other]

Title: Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation

Authors: Odin Zhang, Yufei Huang, Shichen Cheng, Mengyao Yu, Xujun Zhang, Haitao Lin, Yundian Zeng, Mingyang Wang, Zhenxing Wu, Huifeng Zhao, Zaixi Zhang, Chenqing Hua, Yu Kang, Sunliang Cui, Peichen Pan, Chang-Yu Hsieh, Tingjun Hou

Subjects: Chemical Physics (physics.chem-ph); Artificial Intelligence (cs.AI); Biomolecules (q-bio.BM)

[2]  arXiv:2404.00044 [pdf, other]

Title: UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

Authors: Kaipeng Zeng, Bo yang, Xin Zhao, Yu Zhang, Fan Nie, Xiaokang Yang, Yaohui Jin, Yanyan Xu

Subjects: Chemical Physics (physics.chem-ph); Artificial Intelligence (cs.AI); Machine Learning (cs.LG); Quantitative Methods (q-bio.QM)

[3]  arXiv:2404.00050 [pdf, other]

Title: Grappa -- A Machine Learned Molecular Mechanics Force Field

Authors: Leif Seute, Eric Hartmann, Jan Stühmer, Frauke Gräter

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG); Computational Physics (physics.comp-ph)

[4]  arXiv:2404.00096 [pdf, ps, other]

Title: A theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space

Authors: Dobromir A. Kalchevski, Dimitar V. Trifonov, Stefan K. Kolev, Valentin N. Popov, Hristiyan A. Aleksandrov, Teodor I. Milenov

Subjects: Chemical Physics (physics.chem-ph)

[5]  arXiv:2404.00167 [pdf, ps, other]

Title: Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations

Authors: Chunyi Zhang, Marcos Calegari Andrade, Zachary K. Goldsmith, Abhinav S. Raman, Yifan Li, Pablo Piaggi, Xifan Wu, Roberto Car, Annabella Selloni

Subjects: Chemical Physics (physics.chem-ph)

[6]  arXiv:2404.00388 [pdf, ps, other]

Title: Approximation of the electronic terms of diatomic molecules by the Morse function. The role of anharmonicity. II. Simple terms

Authors: G. S. Denisov, R. E. Asfin

Subjects: Chemical Physics (physics.chem-ph)

[7]  arXiv:2404.00787 [pdf, ps, other]

Title: Effect of cathode porosity on the Lithium air cell oxygen reduction reaction

Authors: Jeongwook Seo, Shrihari Sankarasubramanian, Nikhilendra Singh, Fuminori Mizuno, Kensuke Takechi, Jai Prakash

Journal-ref: Electrochimica Acta 248, 570-577 (2017)

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

[8]  arXiv:2404.00800 [pdf, ps, other]

Title: Methane and oxygen from energy-efficient, low temperature in situ resource utilization enables missions to Mars

Authors: M. Shahid, B. Chambers, S. Sankarasubramanian

Journal-ref: AIChE Journal 69 (5), e18010 (2023)

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

[9]  arXiv:2404.01455 [pdf, other]

Title: Reaction Rate Theory for Electric Field Catalysis in Solution

Authors: Sohang Kundu, Timothy C. Berkelbach

Comments: 9 pages, 6 figures

Subjects: Chemical Physics (physics.chem-ph)

[10]  arXiv:2404.01460 [pdf, other]

Title: Efficient configuration-interaction models for photoionization of molecular dimers

Authors: Julio C Ruivo, Thomas Meltzer, Alex G Harvey, Jakub Benda, Zdeněk Mašín

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

[11]  arXiv:2404.01573 [pdf, other]

Title: Hydrogen embrittlement susceptibility of additively manufactured 316L stainless steel: influence of post-processing, printing direction, temperature and pre-straining

Authors: G. Álvarez, Z. Harris, K. Wada, C. Rodríguez, E. Martínez-Pañeda

Subjects: Chemical Physics (physics.chem-ph)

[12]  arXiv:2404.01809 [pdf, other]

Title: Spectral Map: Embedding Slow Kinetics in Collective Variables

Authors: Jakub Rydzewski

Comments: Published version

Journal-ref: J. Phys. Chem. Lett. 2023, 14, 22, 5216-5220

Subjects: Chemical Physics (physics.chem-ph)

[13]  arXiv:2404.02459 [pdf, other]

Title: A coarse-grained description of anharmonic lattice environments affecting the quantum dynamics of charge carriers

Authors: Kuniyuki Miwa, Souichi Sakamoto, Ken Funo, Akihito Ishizaki

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Statistical Mechanics (cond-mat.stat-mech); Quantum Physics (quant-ph)

[14]  arXiv:2404.02639 [pdf, other]

Title: Selecting High-Dimensional Representations of Physical Systems by Reweighted Diffusion Maps

Authors: Jakub Rydzewski

Comments: Published version

Journal-ref: J. Phys. Chem. Lett. 2023, 14, 11, 2778-2783

Subjects: Chemical Physics (physics.chem-ph)

[15]  arXiv:2404.03129 [pdf, other]

Title: Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics

Authors: Xing Zhang, Chenghan Li, Hong-Zhou Ye, Timothy C. Berkelbach, Garnet Kin-Lic Chan

Subjects: Chemical Physics (physics.chem-ph)

[16]  arXiv:2404.03347 [pdf, ps, other]

Title: Out-of-equilibrium thermodynamics of autocatalytic networks

Authors: Armand Despons

Subjects: Chemical Physics (physics.chem-ph)

[17]  arXiv:2404.03562 [pdf, other]

Title: Multi-mode masers of thermally polarized nuclear spins in solution NMR

Authors: Vineeth Francis Thalakottoor Jose Chacko, Alain Louis-Joseph, Daniel Abergel

Subjects: Chemical Physics (physics.chem-ph)

[18]  arXiv:2404.03777 [pdf, other]

Title: Free Energy Calculations using Smooth Basin Classification

Authors: Sander Vandenhaute, Tom Braeckevelt, Pieter Dobbelaere, Massimo Bocus, Veronique Van Speybroeck

Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)

[19]  arXiv:2404.03817 [pdf, ps, other]

Title: Photochemistry upon charge separation in triphenylamine derivatives from fs to $\mathrmμ$s

Authors: Hendrik J. Brockmann, Letao Huang, Felix Hainer, Danyellen Galindo, Angelina Jocic, Milan Kivala, Andreas Dreuw, Tiago Buckup

Comments: 14 pages, 7 figures, 1 table

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

[20]  arXiv:2404.04225 [pdf, other]

Title: Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?

Authors: Marcus Schwarting, Nathan A. Seifert, Michael J. Davis, Ben Blaiszik, Ian Foster, Kirill Prozument

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)

[21]  arXiv:2404.04716 [pdf, other]

Title: Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory

Authors: Rajat Majumder, Alexander Yu. Sokolov

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

[22]  arXiv:2404.04765 [pdf, other]

Title: Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter Systems

Authors: Cankut Tasci, Leonardo A. Cunha, Johannes Flick

Comments: 10 pages, 3 figures

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)

[23]  arXiv:2404.04803 [pdf, other]

Title: Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion

Authors: Rui-Hao Bi, Yu Su, Yao Wang, Lei Sun, Wenjie Dou

Comments: 10 pages, 5 figures

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

[24]  arXiv:2404.05299 [pdf, other]

Title: Hyperfine-Resolved Rotational Spectroscopy of HCNH+

Authors: Weslley G. D. P. Silva, Luis Bonah, Philipp C. Schmid, Stephan Schlemmer, Oskar Asvany

Journal-ref: J. Chem. Phys. 160, 071101, 2024

Subjects: Chemical Physics (physics.chem-ph)

[25]  arXiv:2404.05869 [pdf, ps, other]

Title: Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property

Authors: Sudipta Chakraborty, Tamoghna Mukhopadhyay, Achintya Kumar Dutta

Subjects: Chemical Physics (physics.chem-ph)