Chemical Physics

Authors and titles for March 2021

[1] arXiv:2103.00059 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A Skew Dividing Surface for Accurate Nonadiabatic Mean-Field Ring Polymer Rates Show Chinese title

Title: 一种用于准确非绝热平均场环聚合物速率的斜向分割面

Britta Ann Johnson, Nandini Ananth

Subjects: Chemical Physics (physics.chem-ph)

[2] arXiv:2103.00202 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Deep learning methods for the computation of vibrational wavefunctions Show Chinese title

Title: 深度学习方法用于振动波函数的计算

Laia Domingo, Florentino Borondo

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

[3] arXiv:2103.00289 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Hyperpolarization of cis-15N,15N'-azobenzene by parahydrogen at ultralow magnetic fields Show Chinese title

Title: 超低磁场下通过仲氢对顺式-15N,15N'-偶氮苯的超极化

Kirill F. Sheberstov, Vitaly P. Kozinenko, Alexey S. Kiryutin, Hans-Martin Vieth, Herbert Zimmermann, Konstantin L. Ivanov, Alexandra V. Yurkovskaya

Subjects: Chemical Physics (physics.chem-ph)

[4] arXiv:2103.00696 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Disorder Enhanced Quantum Process Tomography using Quantum Light Show Chinese title

Title: 使用量子光的无序增强量子过程层析成像

Max Marcus

Comments: Fundamental flaw

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

[5] arXiv:2103.00957 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Rovibrational spectroscopy of the CH$^+$-He and CH$^+$-He$_4$ complexes Show Chinese title

Title: CH$^+$-He 和 CH$^+$-He$_4$复合物的振动-转动光谱学

Thomas Salomon, José L. Doménech, Philipp C. Schmid, Ernest A. Michael, Stephan Schlemmer, Oskar Asvany

Comments: 6 pages, 2 Tables, 5 Figures Accepted for publication in the Journal of Molecular Spectroscopy 14 January 2021

Subjects: Chemical Physics (physics.chem-ph) ; Astrophysics of Galaxies (astro-ph.GA)

[6] arXiv:2103.00962 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: High-resolution infrared action spectroscopy of the fundamental vibrational band of CN+ Show Chinese title

Title: CN+基频振动带的高分辨率红外作用光谱

Jose L. Domenech, Oskar Asvany, Charles R. Markus, Stephan Schlemmer, Sven Thorwirth

Comments: 15 pages, 3 Tables, 2 figures

Journal-ref: Journal of Molecular Spectroscopy, 374 (2020) 111375

Subjects: Chemical Physics (physics.chem-ph) ; Astrophysics of Galaxies (astro-ph.GA)

[7] arXiv:2103.01103 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Challenges for Machine Learning Force Fields in Reproducing Potential Energy Surfaces of Flexible Molecules Show Chinese title

Title: 机器学习力场在再现柔性分子势能面中的挑战

Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko

Subjects: Chemical Physics (physics.chem-ph)

[8] arXiv:2103.01289 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Homonuclear J-Coupling Spectroscopy at Low Magnetic Fields using Spin-Lock Induced Crossing Show Chinese title

Title: 同核J耦合光谱在低磁场下使用自旋锁诱导交叉

Stephen J. DeVience, Mason Greer, Soumyajit Mandal, Matthew S. Rosen

Subjects: Chemical Physics (physics.chem-ph) ; Other Condensed Matter (cond-mat.other) ; Quantum Physics (quant-ph)

[9] arXiv:2103.01365 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Window Function for Chirped Pulse Spectroscopy with Enhanced Signal-to-noise Ratio and Lineshape Correction Show Chinese title

Title: 用于增强信噪比和线形校正的啁啾脉冲光谱学的窗函数

Luyao Zou, Roman A. Motiyenko

Comments: 24 pages in total, 13 pages for main article, and 11 pages for supplementary material. 13 figure in total, 8 figures for main article, and 5 figures for supplementary material. For codes and sample data, see https://doi.org/10.5281/zenodo.4555759

Subjects: Chemical Physics (physics.chem-ph) ; Data Analysis, Statistics and Probability (physics.data-an) ; Optics (physics.optics)

[10] arXiv:2103.01673 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Long-lived electron spin coherence in Ga-doped crystals at room temperature Show Chinese title

Title: 室温下掺镓晶体中长寿命电子自旋相干性

Zhen Wu, Meizhen Jiang, Jiaxing Guo, Qing Yang, Yuanyuan Zhang, Tianqing Jia, Zhenrong Sun, Donghai Feng

Journal-ref: Phys. Rev. B 103, 140411 (2021)

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

[11] arXiv:2103.01674 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning Show Chinese title

Title: 通过结合监督和非监督机器学习改进构型空间中的分子力场

Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko

Subjects: Chemical Physics (physics.chem-ph)

[12] arXiv:2103.02027 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Approximations based on density-matrix embedding theory for density-functional theories Show Chinese title

Title: 基于密度矩阵嵌入理论的密度泛函理论近似

Iris Theophilou, Teresa E. Reinhard, Angel Rubio, Michael Ruggenthaler

Comments: comments welcome

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

[13] arXiv:2103.02166 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Electrochemical Modeling of Calendar Capacity Loss of Nickel-Manganese-Cobalt (NMC)-Graphite Lithium Ion Batteries Show Chinese title

Title: 镍-锰-钴（NMC）-石墨锂离子电池的日历容量衰减电化学建模

Boman Su, Xinyou Ke, Chris Yuan

Subjects: Chemical Physics (physics.chem-ph)

[14] arXiv:2103.02441 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Underlying Structure-Activity Correlations of 2D Layered Transition Metal Dichalcogenides-Based Electrocatalysts for Boosted Hydrogen Generation Show Chinese title

Title: 二维层状过渡金属二硫化物基电催化剂促进氢气生成的结构-活性相关性

Zhexu Xi

Comments: 12 pages, 8 figures, 35 references

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

[15] arXiv:2103.02547 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: An Efficient Fock Space Multi-reference Coupled Cluster Method based on Natural Orbitals: Theory, Implementation, and Benchmark Show Chinese title

Title: 基于自然轨道的高效福克空间多参考耦合簇方法：理论、实现与基准测试

Soumi Haldar, Achintya Kumar Dutta

Comments: 44 pages, 7 figures, 5 tables

Journal-ref: J. Chem. Phys. 155, 014105 (2021)

Subjects: Chemical Physics (physics.chem-ph)

[16] arXiv:2103.02601 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Hidden Vibronic and Excitonic Structure and Vibronic Coherence Transfer in the Bacterial Reaction Center Show Chinese title

Title: 细菌反应中心中的隐含振动和激子结构以及振动相干传递

Veronica R. Policht, Andrew Niedringhaus, Rhiannon Willow, Philip D. Laible, David F. Bocian, Christine Kirmaier, Dewey Holten, Tomáš Mančal, Jennifer P. Ogilvie

Comments: 23 pages, 5 figures, submitted to Nature Communications

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

[17] arXiv:2103.02645 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Review of approximations for the exchange-correlation energy in density-functional theory Show Chinese title

Title: 密度泛函理论中交换-相关能量近似方法的综述

Julien Toulouse

Comments: Chapter in the book "Density Functional Theory" edited by Eric Canc\`es and Gero Friesecke

Subjects: Chemical Physics (physics.chem-ph) ; Other Condensed Matter (cond-mat.other) ; Computational Physics (physics.comp-ph)

[18] arXiv:2103.02734 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Hybrid gausslet/Gaussian basis sets Show Chinese title

Title: 混合高斯小波/高斯基组

Yiheng Qiu, Steven R. White

Subjects: Chemical Physics (physics.chem-ph)

[19] arXiv:2103.02933 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: From Prescriptive to Predictive: an Interdisciplinary Perspective on the Future of Computational Chemistry Show Chinese title

Title: 从处方到预测：计算化学未来的跨学科视角

Judith B. Rommel

Comments: 13 figures, first version, revision follows

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

[20] arXiv:2103.02947 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Reference Energies for Intramolecular Charge-Transfer Excitations Show Chinese title

Title: 分子内电荷转移激发的参考能量

Pierre-François Loos, Massimiliano Comin, Xavier Blase, Denis Jacquemin

Comments: 25 pages, 3 figures, 3 tables (SI available)

Journal-ref: J. Chem. Theory Comput. 17, 3666 (2021)

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

[21] arXiv:2103.03178 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A paradigm system for strong correlation and charge transfer competition Show Chinese title

Title: 强关联与电荷转移竞争的范式系统

James W Furness, Ruiqi Zhang, Jianwei Sun

Subjects: Chemical Physics (physics.chem-ph)

[22] arXiv:2103.03208 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields Show Chinese title

Title: 机器学习引导的经典分子建模力场优化

Bridgette J. Befort, Ryan S. DeFever, Garrett M. Tow, Alexander W. Dowling, Edward J. Maginn

Subjects: Chemical Physics (physics.chem-ph)

[23] arXiv:2103.03416 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation Show Chinese title

Title: 在保罗自旋矢量表示中的高效四组分狄拉克-库仑-高斯哈特里-福克方法

Shichao Sun (1), Torin Stetina (1), Tianyuan Zhang (1), Hang Hu (1), Edward F. Valeev (2), Qiming Sun (2), Xiaosong Li (1) ((1) Department of Chemistry, University of Washington, Seattle, WA, 98195, (2) AxiomQuant Investment Management LLC, Shanghai, China, 200120, (3) Department of Chemistry, Virginia Tech, Blacksburg, VA, 24061)

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

[24] arXiv:2103.03479 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Prototypical pi-pi dimers re-examined by means of high-level CCSDT(Q) composite ab inito methods Show Chinese title

Title: 通过高阶CCSDT(Q)复合从头算方法重新审视原型π-π二聚体

Amir Karton, Jan M. L. Martin

Comments: J. Chem. Phys., accepted with minor revision

Journal-ref: J. Chem. Phys. 154, 124117 (2021)

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

[25] arXiv:2103.03682 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Optical Frequency Comb Fourier Transform Spectroscopy of $^{14}$N$_2$$^{16}$O at 7.8 μm Show Chinese title

Title: 7.8微米处$^{14}$N$_2$$^{16}$ O的光学频率梳傅里叶变换光谱学

Adrian Hjältén, Matthias Germann, Karol Krzempek, Arkadiusz Hudzikowski, Aleksander Głuszek, Dorota Tomaszewska, Grzegorz Soboń, Aleksandra Foltynowicz

Journal-ref: J. Quant. Spectr. Radiat. Transf. 271, 107734 (2021)

Subjects: Chemical Physics (physics.chem-ph)

[26] arXiv:2103.03921 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Thermodynamics of Lithium Stripping and Limits for Fast Discharge in Lithium Metal Batteries Show Chinese title

Title: 锂金属电池中锂剥离的热力学及快速放电的限制

Victor Venturi, Venkatasubramanian Viswanathan

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

[27] arXiv:2103.04238 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Inverse Kohn-Sham Density Functional Theory: Progress and Challenges Show Chinese title

Title: 逆Kohn-Sham密度泛函理论：进展与挑战

Yuming Shi, Adam Wasserman

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

[28] arXiv:2103.04415 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: High-sensitivity electrochemical dual-QCM for reliable three-electrode measurements Show Chinese title

Title: 高灵敏度电化学双-QCM用于可靠三电极测量

David Toth, Manuel Kasper, Ivan Alic, Mohamed Awadein, Andreas Ebner, Doug Baney, Georg Gramse, Ferry Kienberger

Subjects: Chemical Physics (physics.chem-ph)

[29] arXiv:2103.04534 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Achieving two-dimensional optical spectroscopy with temporal and spectral resolution using quantum entangled three photons Show Chinese title

Title: 使用量子纠缠的三光子实现具有时间和频谱分辨率的二维光学光谱学

Yuta Fujihashi, Akihito Ishizaki

Comments: 14 pages

Journal-ref: J. Chem. Phys. 155, 044101 (2021)

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

[30] arXiv:2103.04562 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Robust Pipek-Mezey Orbital Localization in Periodic Solids Show Chinese title

Title: 周期固体中鲁棒的Pipek-Mezey轨道定域化

Marjory C. Clement, Xiao Wang, Edward F. Valeev

Comments: 24 pages, 1 figure

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

[31] arXiv:2103.04573 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Orbital Optimized Density Functional Theory for Electronic Excited States Show Chinese title

Title: 轨道优化密度泛函理论用于电子激发态

Diptarka Hait, Martin Head-Gordon

Journal-ref: J. Phys. Chem. Lett. 2021, 12, 4517-4529

Subjects: Chemical Physics (physics.chem-ph)

[32] arXiv:2103.04782 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Ion Clusters and Networks in "Water-in-Salt Electrolytes" Show Chinese title

Title: 离子簇和网络在“盐中水电解质”中

Michael McEldrew, Zachary A. H. Goodwin, Sheng Bi, Alexei A. Kornyshev, Martin Z. Bazant

Comments: 55 pages, 14 figures

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

[33] arXiv:2103.05063 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations Show Chinese title

Title: 使用自相互作用修正密度泛函近似的多环芳烃静态偶极极化率

Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope, Tunna Baruah

Comments: 17 pages, 4 figures, 2 tables

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

[34] arXiv:2103.05188 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: High-dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering including Lattice Effects of a Five-Atoms Surface Cell Show Chinese title

Title: 高维量子动力学研究关于特定激发的表面散射，包括五原子表面单元的晶格效应

Qingyong Meng, Markus Schroeder, Hans-Dieter Meyer

Subjects: Chemical Physics (physics.chem-ph)

[35] arXiv:2103.05491 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies Show Chinese title

Title: MP2 不够好：用于准确 VPT2 频率的迁移学习机器学习模型

Silvan Käser, Eric Boittier, Meenu Upadhyay, Markus Meuwly (Department of Chemistry, University of Basel, Basel, Switzerland)

Comments: - Results unchanged - Minor rephrasing in Introduction and Methods - Added units on p. 20/21 - Added TL H2CO/CCSD(T)-F12 MAE in Table 1 - Added Acknowledgments and Data availability statement

Subjects: Chemical Physics (physics.chem-ph)

[36] arXiv:2103.05686 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Quantum interference and imaging using intense laser fields Show Chinese title

Title: 使用强激光场的量子干涉和成像

Kasra Amini, Alexis Chacón, Sebastian Eckart, Benjamin Fetić, Matthias Kübel

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

[37] arXiv:2103.06285 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A Reciprocal-Space Formulation of Mixed Quantum-Classical Dynamics Show Chinese title

Title: 混合量子经典动力学的倒空间表述

Alex Krotz, Justin Provazza, Roel Tempelaar

Comments: 6 pages, 2 figures

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

[38] arXiv:2103.06521 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: The C($^3$P) + O$_2$($^3 Σ_g^-$) $\leftrightarrow$ CO$_2$ $\leftrightarrow$ CO($^1 Σ^+$)+ O($^1$D)/O($^3$P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K Show Chinese title

Title: C($^3$P) + O$_2$($^3 Σ_g^-$) $\leftrightarrow$ CO$_2$ $\leftrightarrow$ CO($^1 Σ^+$)+ O($^1$D)/O($^3$P) 反应：15 K 到 20000 K 范围内的热和振动松弛速率

Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk, Raymond J. Bemish, Markus Meuwly

Subjects: Chemical Physics (physics.chem-ph)

[39] arXiv:2103.06749 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations Show Chinese title

Title: 分子振动弛豫和能量转移上的集体振动强耦合效应：通过腔分子动力学模拟的数值洞察

Tao E. Li, Abraham Nitzan, Joseph E. Subotnik

Comments: 10 pages, 7 figures

Subjects: Chemical Physics (physics.chem-ph)

[40] arXiv:2103.06781 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error Show Chinese title

Title: 分子DFT+U：一种可转移的低成本方法以消除离域误差

Akash Bajaj, Heather J. Kulik

Comments: 16 double-spaced pages, 5 figures

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

[41] arXiv:2103.06889 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics Show Chinese title

Title: 多尺度分子动力学通过耦合马尔可夫状态模型和反应扩散动力学

Mauricio J. del Razo, Manuel Dibak, Christof Schütte, Frank Noé

Journal-ref: J. Chem. Phys. 155, 124109 (2021)

Subjects: Chemical Physics (physics.chem-ph) ; Biological Physics (physics.bio-ph) ; Computational Physics (physics.comp-ph) ; Biomolecules (q-bio.BM)

[42] arXiv:2103.07077 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Controlling the degree of rotational directionality in laser-induced molecular dynamics Show Chinese title

Title: 控制激光诱导分子动力学中旋转方向性的程度

Alexander A. Milner, Valery Milner

Journal-ref: Phys. Rev. A 103, 041103 (2021)

Subjects: Chemical Physics (physics.chem-ph)

[43] arXiv:2103.07171 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Ultrafast light-induced dynamics in the microsolvated biomolecular indole chromophore with water Show Chinese title

Title: 微溶剂化生物分子色氨酸发色团中的超快光诱导动力学与水

Jolijn Onvlee, Sebastian Trippel, Jochen Küpper

Journal-ref: Nature Commun. 13, 7462 (2022)

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

[44] arXiv:2103.07420 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Mapping quantum chemical dynamics problems onto spin-lattice simulators Show Chinese title

Title: 将量子化学动力学问题映射到自旋格点模拟器上

Debadrita Saha, Srinivasan S. Iyengar, Philip Richerme, Jeremy M. Smith, Amr Sabry

Comments: 20 pages including supplementary information, 10 figures total

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

[45] arXiv:2103.08274 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Machine Learning Inference of Molecular Dipole Moment in Liquid Water Show Chinese title

Title: 机器学习在液态水分子偶极矩中的推断

Lisanne Knijff, Chao Zhang

Journal-ref: Mach. Learn.: Sci. Technol. 2021

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

[46] arXiv:2103.08377 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Toward Machine Learned Highly Reduce Kinetic Models For Methane/Air Combustion Show Chinese title

Title: 面向甲烷/空气燃烧的机器学习高度简化动力学模型

Mark Kelly, Gilles Bourque, Stephen Dooley

Comments: Conference Paper: ASME Turbo Expo 2021

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

[47] arXiv:2103.08473 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures Show Chinese title

Title: 相对论耦合簇理论在大规模并行GPU加速计算架构中的实现

Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher

Journal-ref: J. Chem. Theory Comput. 2021, 17, 9, 5509-5529

Subjects: Chemical Physics (physics.chem-ph)

[48] arXiv:2103.09101 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Skeletal Model Reduction with Forced Optimally Time Dependent Modes Show Chinese title

Title: 基于强制最优时变模态的骨骼模型降维

A.G. Nouri, H. Babaee, P. Givi, H.K. Chelliah, D. Livescu

Subjects: Chemical Physics (physics.chem-ph)

[49] arXiv:2103.09221 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Ultra-sensitive multi-species spectroscopic breath analysis for real-time health monitoring and diagnostics Show Chinese title

Title: 超灵敏多物种光谱呼气分析用于实时健康监测和诊断

Qizhong Liang, Ya-Chu Chan, P. Bryan Changala, David J. Nesbitt, Jun Ye, Jutta Toscano

Journal-ref: PNAS 118, e2105063118 (2021)

Subjects: Chemical Physics (physics.chem-ph) ; Atomic Physics (physics.atom-ph) ; Medical Physics (physics.med-ph) ; Optics (physics.optics)

[50] arXiv:2103.09524 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Advanced Raman spectroscopy detection of oxidative damage in nucleic acid bases: probing chemical changes and intermolecular interactions in guanosine at ultralow concentration Show Chinese title

Title: 高级拉曼光谱检测核酸碱基的氧化损伤：在超低浓度下研究鸟苷的化学变化和分子间相互作用

Francesca Ripanti, Claudia Fasolato, Flavia Mazzarda, Simonetta Palleschi, Marina Ceccarini, Chunchun Li, Margherita Bignami, Enrico Bodo, Steven E.J. Bell, Filomena Mazzei, Paolo Postorino

Comments: 11 pages, 7 figures

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