Chemical Physics

Authors and titles for December 2022

[76] arXiv:2212.12462 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations Show Chinese title

Title: Trotter化单重耦合簇方法在三重激发的扩展

Mohammad Haidar, Marko J. Rančić, Yvon Maday, Jean-Philip Piquemal

Journal-ref: J. Phys. Chem. A, 2023, 127, 15, 3543-3550

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

[77] arXiv:2212.12676 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Using thermal interface resistance for non-invasive operando mapping of buried interfacial lithium morphology in-solid state batteries Show Chinese title

Title: 利用热界面电阻对固态电池中埋藏的界面锂形态进行非侵入式原位映射

Divya Chalise, Robert Jonson, Joseph Schaadt, Pallab Barai, Yuqiang Zeng, Sumanjeet Kaur, Sean D. Lubner, Venkat Srinivasan, Michael C. Tucker, Ravi S. Prasher

Subjects: Chemical Physics (physics.chem-ph)

[78] arXiv:2212.12694 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling Show Chinese title

Title: 通过时间间隔邻居洗牌检测复杂分子系统中的动态域和局部波动

Martina Crippa, Annalisa Cardellini, Cristina Caruso, Giovanni M. Pavan

Subjects: Chemical Physics (physics.chem-ph)

[79] arXiv:2212.12727 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Density-potential inversion from Moreau-Yosida regularization Show Chinese title

Title: 从Moreau-Yosida正则化进行密度-势能反演

Markus Penz, Mihály A. Csirik, Andre Laestadius

Journal-ref: Electron. Struct. 5, 014009 (2023)

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

[80] arXiv:2212.12730 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Place & Play SERS: sample collection and preparation-free surface-enhanced Raman spectroscopy Show Chinese title

Title: 放置与播放SERS：无需样品收集和制备的表面增强拉曼光谱

Yasutaka Kitahama, Pablo Martinez Pancorbo, Hiroki Segawa, Machiko Marumi, Ting-Hui Xiao, Kotaro Hiramatsu, William Yang, Keisuke Goda

Comments: 12 pages, 7 figures

Subjects: Chemical Physics (physics.chem-ph)

[81] arXiv:2212.12737 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Reconstructing Kernel-based Machine Learning Force Fields with Super-linear Convergence Show Chinese title

Title: 基于核的机器学习力场的超线性收敛重建

Stefan Blücher, Klaus-Robert Müller, Stefan Chmiela

Comments: Improving readablity and presenetation of manuscript. 18 pages, 12 figures, preprint

Journal-ref: Journal of Chemical Theory and Computation (2023)

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

[82] arXiv:2212.12875 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Femtosecond Symmetry Breaking and Coherent Relaxation of Methane Cations at the Carbon K-Edge Show Chinese title

Title: 飞秒碳K边甲烷阳离子的对称性破缺与相干弛豫

Enrico Ridente, Diptarka Hait, Eric A. Haugen, Andrew D. Ross, Daniel M. Neumark, Martin Head-Gordon, Stephen R. Leone

Journal-ref: Science 380,713-717(2023)

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

[83] arXiv:2212.12883 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Corresponding Active Orbital Spaces along Chemical Reaction Paths Show Chinese title

Title: 化学反应路径上的对应活性轨道空间

Moritz Bensberg, Markus Reiher

Comments: 18 pages, 5 figures

Journal-ref: J. Phys. Chem. Lett. 14 (2023) 2112-2118

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

[84] arXiv:2212.12994 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Hydrogen isotope separation using graphene-based membranes in liquid water Show Chinese title

Title: 基于石墨烯膜的液态水中氢同位素分离

Xiangrui Zhang, Hequn Wang, Tiantian Xiao, Xiaoyi Chen, Wen Li, Yihan Xu, Jianlong Lin, Zhe Wang, Hailin Peng, Sheng Zhang

Comments: 10 pages, 4 figures (6pages, 6figures for SI)

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

[85] arXiv:2212.13016 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Rapid Scan White Light Pump-Probe Spectroscopy with 100 kHz Shot-to-Shot Detection Show Chinese title

Title: 快速扫描白光泵浦-探测光谱学与100 kHz逐脉冲检测

Vivek N. Bhat, Asha S. Thomas, Vivek Tiwari

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

[86] arXiv:2212.13374 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Molecular Perspectives of Interfacial Properties in the Water+Hydrogen System in Contact with Silica or Kerogen Show Chinese title

Title: 水+氢系统在与二氧化硅或有机质接触时界面性质的分子视角

Yafan Yang, Arun Kumar Narayanan Nair, Weiwei Zhu, Shuxun Sang, Shuyu Sun

Subjects: Chemical Physics (physics.chem-ph)

[87] arXiv:2212.13506 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Rovibrational Polaritons in Gas-Phase Methane Show Chinese title

Title: 气相甲烷中的振转极化子

Adam D. Wright, Jane C. Nelson, Marissa L. Weichman

Journal-ref: J. Am. Chem. Soc. 145, 5982 (2023)

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

[88] arXiv:2212.13566 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Molecular scale ion separation driven by surface roughness and ion size asymmetry: new analytical solutions for differential capacitance of EDL Show Chinese title

Title: 分子尺度离子分离由表面粗糙度和离子尺寸不对称性驱动：EDL差分电容的新解析解

Aleksey Khlyupin, Irina Nesterova, Kirill Gerke

Comments: 17 pages, 12 figures

Subjects: Chemical Physics (physics.chem-ph)

[89] arXiv:2212.14135 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application Show Chinese title

Title: 基于有机催化应用的浓度-通量导向机制探索

Moritz Bensberg, Markus Reiher

Comments: 36 pages, 10 figures

Journal-ref: Isr. J. Chem. 63 (2023) e202200123

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

[90] arXiv:2212.14178 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Theoretical examination of QED Hamiltonian and negative-energy orbitals in relativistic molecular orbital theory Show Chinese title

Title: 相对论分子轨道理论中QED哈密顿量和负能轨道的理论考察

Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

Comments: 39 pages, 6 figures

Subjects: Chemical Physics (physics.chem-ph)

[91] arXiv:2212.14196 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Polaritonic Huang-Rhys Factor: Basic Concepts and Quantifying Light-Matter Interaction in Medium Show Chinese title

Title: 极化子 Huang-Rhys 因子：基本概念及中等介质中光-物质相互作用的量化

Yu-Chen Wei, Liang-Yan Hsu

Subjects: Chemical Physics (physics.chem-ph)

[92] arXiv:2212.14369 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Comparison of Density-Matrix Corrections to Density Functional Theory Show Chinese title

Title: 密度矩阵修正与密度泛函理论的比较

Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti

Journal-ref: J. Chem. Theory Comp. 18, 6600-6607 (2022)

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

[93] arXiv:2212.14503 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Accurate reduced models for the pH oscillations in the urea-urease reaction confined to giant lipid vesicles Show Chinese title

Title: 尿素-脲酶反应在巨型脂质囊泡中pH振荡的精确简化模型

Arthur V. Straube, Stefanie Winkelmann, Felix Höfling

Comments: submitted J. Phys. Chem. B

Journal-ref: J. Phys. Chem. B 127, 2955 (2023)

Subjects: Chemical Physics (physics.chem-ph) ; Soft Condensed Matter (cond-mat.soft) ; Pattern Formation and Solitons (nlin.PS)

[94] arXiv:2212.14549 (cross-list from physics.chem-ph) [cn-pdf, pdf, html, other]

Title: Proper Orthogonal Descriptors for Multi-element Chemical Systems Show Chinese title

Title: 多元素化学系统的本征正交描述符

Ngoc-Cuong Nguyen

Comments: 39 pages, 9 figures, 7 tables. arXiv admin note: text overlap with arXiv:2209.02362

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

[95] arXiv:2212.14699 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Modified noise kernels in Gaussian process modelling of energy surfaces Show Chinese title

Title: 高斯过程建模中的修改噪声核函数

Fabio E. A. Albertani, Alex J. W. Thom

Comments: 6 pages, 8 figures

Subjects: Chemical Physics (physics.chem-ph)

[96] arXiv:2212.00078 (cross-list from cond-mat.soft) [cn-pdf, pdf, other]

Title: How to derive a predictive active field theory: a step-by-step tutorial Show Chinese title

Title: 如何推导预测性主动场理论：分步教程

Michael te Vrugt, Jens Bickmann, Raphael Wittkowski

Comments: 21 pages, 3 figures

Subjects: Soft Condensed Matter (cond-mat.soft) ; Materials Science (cond-mat.mtrl-sci) ; Statistical Mechanics (cond-mat.stat-mech) ; Chemical Physics (physics.chem-ph)

[97] arXiv:2212.01297 (cross-list from nlin.CD) [cn-pdf, pdf, other]

Title: From Turing patterns to chimera states in the 2D Brusselator model Show Chinese title

Title: 从图灵模式到二维布鲁塞尔模型中的嵌合状态

Astero Provata

Comments: 14 pages, 12 pages

Subjects: Chaotic Dynamics (nlin.CD) ; Pattern Formation and Solitons (nlin.PS) ; Chemical Physics (physics.chem-ph)

[98] arXiv:2212.01389 (cross-list from astro-ph.EP) [cn-pdf, pdf, other]

Title: Dynamics of the Great Oxidation Event from a 3D photochemical-climate model Show Chinese title

Title: 从三维光化学-气候模型看大氧化事件的动力学

Adam Yassin Jaziri, Benjamin Charnay, Franck Selsis, Jeremy Leconte, Franck Lefevre

Journal-ref: Clim. Past, 18, 2421-2447, 2022

Subjects: Earth and Planetary Astrophysics (astro-ph.EP) ; Atmospheric and Oceanic Physics (physics.ao-ph) ; Chemical Physics (physics.chem-ph)

[99] arXiv:2212.01429 (cross-list from cond-mat.mtrl-sci) [cn-pdf, pdf, other]

Title: High temperature equilibrium of 3D and 2D chalcogenide perovskites Show Chinese title

Title: 3D和2D硫属化物钙钛矿的高温平衡

Prakriti Kayastha, Devendra Tiwari, Adam Holland, Oliver S. Hutter, Ken Durose, Lucy D. Whalley, Giulia Longo

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

[100] arXiv:2212.01482 (cross-list from cond-mat.mtrl-sci) [cn-pdf, pdf, other]

Title: PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF Show Chinese title

Title: PyQMC：PySCF中的全Python实空间量子蒙特卡洛模块

William A. Wheeler, Shivesh Pathak, Kevin Kleiner, Shunyue Yuan, João N. B. Rodrigues, Cooper Lorsung, Kittithat Krongchon, Yueqing Chang, Yiqing Zhou, Brian Busemeyer, Kiel T. Williams, Alexander Muñoz, Chun Yu Chow, Lucas K. Wagner

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