Chemical Physics

Authors and titles for December 2022

[1] arXiv:2212.00518 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces Show Chinese title

Title: 独立电子表面跳跃方法在金属表面动力学中的高效实现与性能分析

James Gardner, Daniel Corken, Svenja M. Janke, Scott Habershon, Reinhard J. Maurer

Comments: 15 pages, 9 figures; added new performance data without hopping estimate; added CME results; clarified details in Appendix B

Subjects: Chemical Physics (physics.chem-ph)

[2] arXiv:2212.00520 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry Show Chinese title

Title: 多组分量子化学的氢原子电子基组

Irina Samsonova, Gabrielle B. Tucker, Naresh Alaal, Kurt R. Brorsen

Subjects: Chemical Physics (physics.chem-ph)

[3] arXiv:2212.00644 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel Show Chinese title

Title: 杂化XC泛函的非经验混合系数来自XC核的分析

Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger, Attila Cangi, Tobias Dornheim

Journal-ref: J. Phys. Chem. Lett. 2023

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

[4] arXiv:2212.01066 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Deposition of Reduced Graphene Oxide Thin Film by Spray Pyrolysis Method for Perovskite Solar Cell Show Chinese title

Title: 通过喷雾热解法制备还原氧化石墨烯薄膜用于钙钛矿太阳能电池

Manoj Pandey, Dipendra Hamal, Deepak Subedi, Bijaya Basnet, Rajaram Sah, Santosh K.Tiwari, Bhim Kafle

Subjects: Chemical Physics (physics.chem-ph)

[5] arXiv:2212.01161 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Local-order fluctuations in Kob-Andersen-type glass formers Show Chinese title

Title: Kob-Andersen型玻璃形成剂中的局域序涨落

John Çamkıran, Fabian Parsch, Glenn D. Hibbard

Comments: 6 pages, 5 figures

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

[6] arXiv:2212.01199 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Gibbs-Helmholtz Graph Neural Network: capturing the temperature dependency of activity coefficients at infinite dilution Show Chinese title

Title: Gibbs-Helmholtz 图神经网络：捕捉无限稀释条件下活度系数的温度依赖性

Edgar Ivan Sanchez Medina, Steffen Linke, Martin Stoll, Kai Sundmacher

Comments: Code available at: https://github.com/edgarsmdn/GH-GNN

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

[7] arXiv:2212.01420 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Obtaining transferable chemical insight from solving machine-learning classification problems: Thermodynamical properties prediction, atomic composition as good as Coulomb matrix Show Chinese title

Title: 从解决机器学习分类问题中获得可迁移的化学见解：热力学性质预测，原子组成优于库仑矩阵

Leon Alday-Toledo, Roberto Bernal-Jaquez, Saul Zapotecas-Martinez, Jose L. Mendoza-Cortes

Comments: 24 pages, 9 figures

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

[8] arXiv:2212.01597 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional Show Chinese title

Title: 通过全局自然轨道泛函显著改善消除离域化误差

Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo

Comments: 7 pages, 3 figures

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

[9] arXiv:2212.01640 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Electron correlation in the Iron(II) Porphyrin by NOF approximations Show Chinese title

Title: 铁(II)卟啉中的电子相关性通过NOF近似方法

Juan Felipe Huan Lew-Yee, Jorge M. del Campo, Mario Piris

Comments: 17 pages, 5 Tables, 1 Figure

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

[10] arXiv:2212.01799 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A quantum-mechanical investigation of O($^3P$) + CO scattering cross sections at superthermal collision energies Show Chinese title

Title: 超热碰撞能量下O($^3P$) + CO 散射截面的量子力学研究

Sanchit Chhabra, Marko Gacesa, Malathe S. Khalil, Amal Al Ghaferi, Nayla El-Kork

Comments: 8 pages, 6 figures

Journal-ref: Monthly Notices of the Royal Astronomical Society, stac3057 (Oct 2022)

Subjects: Chemical Physics (physics.chem-ph) ; Earth and Planetary Astrophysics (astro-ph.EP) ; Instrumentation and Methods for Astrophysics (astro-ph.IM)

[11] arXiv:2212.01997 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics Show Chinese title

Title: 基于图的量子响应理论和影子 Born-Oppenheimer 分子动力学

Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson

Subjects: Chemical Physics (physics.chem-ph) ; Mathematical Physics (math-ph)

[12] arXiv:2212.02152 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Delayed burst of particles from Ar matrices doped with CH4 and radical-radical interaction Show Chinese title

Title: 掺杂CH4的氩基质中粒子的延迟爆发及自由基-自由基相互作用

E. Savchenko, I. Khyzhniy, S. Uyutnov, M. Bludov, V. Bondybey

Subjects: Chemical Physics (physics.chem-ph)

[13] arXiv:2212.02322 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics Show Chinese title

Title: QM/MM 模型对振动极子诱导的能量转移和化学动力学的模拟

Tao E. Li, Sharon Hammes-Schiffer

Comments: 19 pages, 5 figures in the main text

Subjects: Chemical Physics (physics.chem-ph)

[14] arXiv:2212.02382 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids Show Chinese title

Title: 非绝热动力学中的详细平衡：从自旋球到平衡椭球

Graziano Amati, Johan E. Runeson, Jeremy O. Richardson

Comments: 21 pages, 5 figures

Subjects: Chemical Physics (physics.chem-ph)

[15] arXiv:2212.02489 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Effect of Nano-Confinement on NMR Relaxation of Heptane in Kerogen from MD Simulations and Measurements Show Chinese title

Title: 纳米限制对页岩中庚烷核磁共振弛豫的影响：分子动力学模拟与实验测量

Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki, Dilip Asthagiri, Philip M. Singer

Subjects: Chemical Physics (physics.chem-ph) ; Soft Condensed Matter (cond-mat.soft)

[16] arXiv:2212.02919 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Flux dependence of helium retention in clean W(110): Experimental evidence for He self-trapping Show Chinese title

Title: 氦在清洁W(110)中的通量依赖性：氦自捕获的实验证据

A. Dunand (PIIM), M. Minissale (PIIM), T. Angot (PIIM), R. Bisson (PIIM)

Journal-ref: Nuclear Materials and Energy, 2023, 34, pp.101324

Subjects: Chemical Physics (physics.chem-ph)

[17] arXiv:2212.03137 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials Show Chinese title

Title: 常规分子动力学模拟包括核量子效应：从力场到机器学习势能面

Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot-Inizan, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal

Journal-ref: J. Chem. Theory Comput., 2023

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

[18] arXiv:2212.03195 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Lightweight and Effective Tensor Sensitivity for Atomistic Neural Networks Show Chinese title

Title: 轻量且有效的张量敏感度用于原子神经网络

Michael Chigaev, Justin S. Smith, Steven Anaya, Benjamin Nebgen, Matthew Bettencourt, Kipton Barros, Nicholas Lubbers

Subjects: Chemical Physics (physics.chem-ph)

[19] arXiv:2212.03594 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Wrinkling and crumpling in twisted few and multilayer CVD graphene: High density of edge modes influencing Raman spectra Show Chinese title

Title: 扭曲的少层和多层CVD石墨烯中的褶皱和皱折：边缘模式的高密度影响拉曼光谱

D. Nikolaievskyi, M. Torregrosa, A. Merlen, S. Clair, O. Chuzel, J.-L. Parrain, T. Neisus, A. Campos, M. Cabie, C. Martin, C. Pardanaud (AMU)

Comments: Carbon, 2022

Subjects: Chemical Physics (physics.chem-ph)

[20] arXiv:2212.04017 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Swinging between shine and shadow: Theoretical advances on thermally-activated vibropolaritonic chemistry (a perspective) Show Chinese title

Title: 在光明与阴影之间摇摆：热激活振动极子化学的理论进展（一篇观点文章）

Jorge A. Campos-Gonzalez-Angulo, Yong Rui Poh, Matthew Du, Joel Yuen-Zhou

Comments: 18 pages, 5 figures

Journal-ref: The Journal of Chemical Physics 2023 158 (23), 230901

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

[21] arXiv:2212.04102 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Water Dynamics around T0 vs. R4 of Hemoglobin from Local Hydrophobicity Analysis Show Chinese title

Title: 血红蛋白中T0与R4周围的水动力学行为来自局部疏水性分析

Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard, Markus Meuwly, Martin Karplus

Subjects: Chemical Physics (physics.chem-ph) ; Biological Physics (physics.bio-ph)

[22] arXiv:2212.04369 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A benchmark study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group Show Chinese title

Title: 有机分子核心激发态的基准研究，使用广义活性空间驱动相似性重整化群计算

Meng Huang, Francesco A. Evangelista

Subjects: Chemical Physics (physics.chem-ph)

[23] arXiv:2212.04422 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: The development of an electrochemical sensor for antibiotics in milk based on machine learning algorithms Show Chinese title

Title: 基于机器学习算法的牛奶中抗生素电化学传感器的开发

Timur A. Aliev, Vadim E. Belyaev, Anastasiya V. Pomytkina, Pavel V. Nesterov, Sergei V. Shityakov, Roman V. Sadovnychiy, Alexander S. Novikov, Olga Yu. Orlova, Maria S. Masalovich, Ekaterina V. Skorb

Comments: 38 pages

Subjects: Chemical Physics (physics.chem-ph)

[24] arXiv:2212.04449 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Dissociative Excitation of Nitromethane Induced by Electron Impact in the Ultraviolet-Visible Spectrum Show Chinese title

Title: 硝基甲烷在紫外-可见光谱中由电子碰撞引起的离解激发

Juraj Országh, Anita Ribar, Marián Danko, Dennis Bodewits, Štefan Matejčík, Wiesława Barszczewska

Journal-ref: ChemPhysChem 23, 63-71, 2022

Subjects: Chemical Physics (physics.chem-ph) ; Plasma Physics (physics.plasm-ph)

[25] arXiv:2212.04450 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: GAUCHE: A Library for Gaussian Processes in Chemistry Show Chinese title

Title: GAUCHE：化学中的高斯过程库

Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss, Aditya Ravuri, Sang Truong, Samuel Stanton, Gary Tom, Bojana Rankovic, Yuanqi Du, Arian Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Durholt, Saudamini Chaurasia, Felix Strieth-Kalthoff, Alpha A. Lee, Bingqing Cheng, Alán Aspuru-Guzik, Philippe Schwaller, Jian Tang

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

[26] arXiv:2212.04530 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models Through Virtual Particles Show Chinese title

Title: 利用机器学习通过虚拟粒子极大地扩展自下而上粗粒化模型的范围和准确性

Patrick G. Sahrmann, Timothy D. Loose, Aleksander E.P. Durumeric, Gregory A. Voth

Comments: 35 pages, 9 figures

Subjects: Chemical Physics (physics.chem-ph)

[27] arXiv:2212.05363 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Nuclear spin relaxation in cold atom-molecule collisions Show Chinese title

Title: 冷原子分子碰撞中的核自旋弛豫

Rebekah Hermsmeier, Xiaodong Xing, Timur V. Tscherbul

Comments: 41 pages, 12 figures

Journal-ref: J. Phys. Chem. A 127, 4511-4525 (2023)

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

[28] arXiv:2212.05517 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: SchNetPack 2.0: A neural network toolbox for atomistic machine learning Show Chinese title

Title: SchNetPack 2.0：原子机器学习的神经网络工具包

Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, Michael Gastegger

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

[29] arXiv:2212.05587 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Reaction Nanoscopy of Ion Emission from Sub-wavelength Propanediol Droplets Show Chinese title

Title: 离子从亚波长丙二醇液滴中的发射反应显微术

Philipp Rosenberger, Ritika Dagar, Wenbin Zhang, Arijit Majumdar, Marcel Neuhaus, Matthias Ihme, Boris Bergues, Matthias F. Kling

Subjects: Chemical Physics (physics.chem-ph)

[30] arXiv:2212.05593 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectra Show Chinese title

Title: 从实验二维太赫兹-红外-可见光谱中提取样本响应函数

Pankaj Seliya, Mischa Bonn, Maksim Grechko

Subjects: Chemical Physics (physics.chem-ph)

[31] arXiv:2212.05723 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Dynamics of the spin-boson model: the effect of bath initial conditions Show Chinese title

Title: 自旋-玻色模型的动力学：浴初始条件的影响

Lipeng Chen, Yiying Yan, Maxim F. Gelin, Zhiguo Lü

Comments: 9 pages

Subjects: Chemical Physics (physics.chem-ph)

[32] arXiv:2212.05795 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Charge transport in doped conjugated polymers for organic thermoelectrics Show Chinese title

Title: 掺杂共轭聚合物中的电荷传输用于有机热电材料

Dorothea Scheunemann, Emmy Järsvall, Jian Liu, Davide Beretta, Simone Fabiano, Mario Caironi, Martijn Kemerink, Christian Müller

Journal-ref: Chem. Phys. Rev. 3, 021309 (2022)

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

[33] arXiv:2212.05950 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom Show Chinese title

Title: 对可解析求解的胡克原子测试Koopmans谱泛函

Yannick Schubert, Nicola Marzari, Edward Linscott

Comments: 12 pages, 8 figures, 2 tables

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

[34] arXiv:2212.06014 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions Show Chinese title

Title: 量子化学计算的[3 + 2]环加成反应的反应轮廓

Thijs Stuyver, Kjell Jorner, Connor Coley

Comments: 19 pages, 9 figures, journal manuscript

Subjects: Chemical Physics (physics.chem-ph)

[35] arXiv:2212.06189 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Characterization of Excited States in Time-Dependent Density Functional Theory Using Localized Molecular Orbitals Show Chinese title

Title: 基于定域分子轨道的时间依赖密度泛函理论激发态表征

Souloke Sen (1), Bruno Senjean (2), Lucas Visscher (1) ((1) Division of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands, (2) ICGM, Universite de Montpellier, CNRS, ENSCM, Montpellier, France)

Journal-ref: J. Chem. Phys. 158, 054115 (2023)

Subjects: Chemical Physics (physics.chem-ph)

[36] arXiv:2212.06474 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: The density and pressure of helium nano-bubbles encapsulated in silicon Show Chinese title

Title: 氦纳米气泡在硅中的密度和压力

N.C. Pyper, A.J.W. Thom, Colm T. Whelan

Subjects: Chemical Physics (physics.chem-ph)

[37] arXiv:2212.06665 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Adsorption at Nanoconfined Solid-Water Interfaces Show Chinese title

Title: 纳米受限固-水界面的吸附

Anastasia G. Ilgen, Kevin Leung, Louise J. Criscenti, Jeffery A. Greathouse

Comments: Manuscript accepted for publication Annu. Rev. Phys. Chem (2023)

Subjects: Chemical Physics (physics.chem-ph)

[38] arXiv:2212.06973 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra Show Chinese title

Title: 一种用于计算线性和非线性电子光谱的精确且高效的Ehrenfest动力学方法

Austin O. Atsango, Andrés Montoya-Castillo, Thomas E. Markland

Subjects: Chemical Physics (physics.chem-ph)

[39] arXiv:2212.07003 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics Show Chinese title

Title: 玻色子算符在何种条件下精确捕捉费米子结构和动力学的推导

Andrés Montoya-Castillo, Thomas E. Markland

Comments: 9 pages, 2 figures main text + 7 pages appendices and references

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

[40] arXiv:2212.07301 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches Show Chinese title

Title: 探索不同实时时间依赖配置相互作用方法在氢分子中的阿秒激光驱动电子动力学

Aleksander P. Woźniak, Maciej Lewenstein, Robert Moszyński

Comments: 24 pages in single column, 5 figures

Subjects: Chemical Physics (physics.chem-ph)

[41] arXiv:2212.07305 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties Show Chinese title

Title: 优化的量子德鲁德振子用于原子和分子响应性质

Szabolcs Góger, Almaz Khabibrakhmanov, Ornella Vaccarelli, Dmitry V. Fedorov, Alexandre Tkatchenko

Comments: 6 pages, 3 figures

Subjects: Chemical Physics (physics.chem-ph)

[42] arXiv:2212.07309 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Activating Cavity by Electrons Show Chinese title

Title: 通过电子激活腔体

Lorenz S. Cederbaum, Jacqueline Fedyk

Subjects: Chemical Physics (physics.chem-ph) ; Atomic and Molecular Clusters (physics.atm-clus) ; Atomic Physics (physics.atom-ph)

[43] arXiv:2212.07544 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A statistical perspective on microsolvation Show Chinese title

Title: 微溶剂化的统计观点

Mohammad Rahbar, Christopher J. Stein

Comments: 49 pages, 6 figures

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

[44] arXiv:2212.07621 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Machine learning-guided computational screening of new bio-orthogonal click reactions Show Chinese title

Title: 基于机器学习的新型生物正交点击反应计算筛选

Thijs Stuyver, Connor Coley

Comments: 53 pages, 11 figures, journal manuscript

Subjects: Chemical Physics (physics.chem-ph)

[45] arXiv:2212.07851 (cross-list from physics.chem-ph) [cn-pdf, pdf, html, other]

Title: Tutorial on the chemical potential of ions in water and porous materials: transport, isotherms, and electrical double layer theory Show Chinese title

Title: 离子在水和多孔材料中的化学势教程：传输、等温线和双电层理论

P.M. Biesheuvel

Subjects: Chemical Physics (physics.chem-ph)

[46] arXiv:2212.07928 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Accelerated coupled cluster calculations with Procrustes orbital interpolation Show Chinese title

Title: 通过普罗克鲁斯特斯轨道插值的加速耦合簇计算

Simon Elias Schrader, Simen Kvaal

Comments: 12 pages, 7 figures

Subjects: Chemical Physics (physics.chem-ph)

[47] arXiv:2212.07959 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Show Chinese title

Title: 可扩展的神经网络势的贝叶斯不确定性量化：前景与陷阱

Stephan Thaler, Gregor Doehner, Julija Zavadlav

Comments: This is a post-peer-review, pre-copyedit version of an article published in the Journal of Chemical Theory and Computation

Journal-ref: J. Chem. Theory Comput. 19, 14, 4520-4532 (2023)

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

[48] arXiv:2212.08271 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Embedding vertex corrections in GW self-energy: theory, implementation, and outlook Show Chinese title

Title: 在GW自能中的顶点修正：理论、实现与展望

Guorong Weng, Rushil Mallarapu, Vojtech Vlcek

Subjects: Chemical Physics (physics.chem-ph)

[49] arXiv:2212.08429 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Mechanism of delocalisation-enhanced exciton transport in disordered organic semiconductors Show Chinese title

Title: 无序有机半导体中离域增强的激子输运机制

Daniel Balzer, Ivan Kassal

Journal-ref: J. Phys. Chem. Lett. 2023, 14, 8, 2155-2162

Subjects: Chemical Physics (physics.chem-ph)

[50] arXiv:2212.08690 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Topological data analysis of vortices in the magnetically-induced current density in LiH molecule Show Chinese title

Title: 磁化电流密度中LiH分子涡旋的拓扑数据分析

Małgorzata Olejniczak, Julien Tierny

Journal-ref: Phys. Chem. Chem. Phys., 2023,25, 5942-5947

Subjects: Chemical Physics (physics.chem-ph) ; Computational Geometry (cs.CG) ; Graphics (cs.GR)