We gratefully acknowledge support from
the Simons Foundation and member institutions.

Chemical Physics

Authors and titles for recent submissions

[ total of 53 entries: 1-10 | 11-20 | 21-30 | 31-40 | ... | 51-53 ]
[ showing 10 entries per page: fewer | more | all ]

Mon, 6 May 2024 (showing first 10 of 12 entries)

[1]  arXiv:2405.02247 [pdf, other]
Title: Deep Learning of ab initio Hessians for Transition State Optimization
Authors: Eric C.-Y. Yuan, Anup Kumar, Xingyi Guan, Eric D. Hermes, Andrew S. Rosen, Judit Zádor, Teresa Head-Gordon, Samuel M. Blau
Subjects: Chemical Physics (physics.chem-ph)
[2]  arXiv:2405.02216 [pdf, other]
Title: Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures
Authors: Xiaoyu Wang, Bingqing Cheng
Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)
[3]  arXiv:2405.02207 [pdf, ps, other]
Title: Water Structure and Electric Fields at the Interface of Oil Droplets
Authors: Lixue Shi, R. Allen LaCour, Xiaoqi Lang, Joseph P. Heindel, Teresa Head-Gordon, Wei Min
Subjects: Chemical Physics (physics.chem-ph)
[4]  arXiv:2405.02031 [pdf, other]
Title: Vibrational Entanglement through the Lens of Quantum Information Measures
Authors: Nina Glaser, Alberto Baiardi, Annina Z. Lieberherr, Markus Reiher
Comments: 23 pages, 3 figures, 1 ToC graphic
Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[5]  arXiv:2405.01936 [pdf, ps, other]
Title: Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation
Authors: Joaquin Espinosa-Garcia, Cipriano Rangel, Jose C. Corchado
Subjects: Chemical Physics (physics.chem-ph)
[6]  arXiv:2405.01836 [pdf, other]
Title: The Role of Charge in Microdroplet Redox Chemistry
Authors: Joseph P. Heindel, R. Allen LaCour, Teresa Head-Gordon
Subjects: Chemical Physics (physics.chem-ph)
[7]  arXiv:2405.01781 [pdf, other]
Title: Mori generalized master equations offer an efficient route to predict and interpret transport
Authors: Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[8]  arXiv:2405.01729 [pdf, other]
Title: Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes
Authors: Ilya G. Ryabinkin, Rami Gherib, Scott N. Genin
Comments: 12 pages, 7 figures
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[9]  arXiv:2405.01676 [pdf, other]
Title: The orientation dependence of cavity-modified chemistry
Authors: Marcus D. Liebenthal, A. Eugene DePrince III
Subjects: Chemical Physics (physics.chem-ph)
[10]  arXiv:2405.02234 (cross-list from cond-mat.mtrl-sci) [pdf, ps, other]
Title: Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics
Authors: Jalen Macatangay, Chunyu Li, Alejandro Strachan
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
[ total of 53 entries: 1-10 | 11-20 | 21-30 | 31-40 | ... | 51-53 ]
[ showing 10 entries per page: fewer | more | all ]

Disable MathJax (What is MathJax?)

Links to: arXiv, form interface, find, physics, new, 2405, contact, help  (Access key information)