Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2023 Quantum Chemistry MY SETTINGS > High-pressure studies of atomically thin van der Waals materials      Luiz G. Pimenta Martins, Riccardo Comin, Matheus J. S. Matos, Mário S. C. Mazzoni, Bernardo R. A. Neves, and Matthew Yankowitz Applied Physics Reviews 10, 011313 (2023) Read the article → Structural role of osteocalcin and its modification in bone fracture    Stacyann Bailey, Atharva A. Poundarik, Grazyna E. Sroga, and Deepak Vashishth Applied Physics Reviews 10, 011410 (2023) Read the article → Two-temperature molecular dynamics simulation study of copper thin film irradiation with femtosecond and picosecond laser pulses  Manash Protim Hazarika, Ajay Tripathi, and Somendra Nath Chakraborty Journal of Laser Applications 35, 022005 (2023) Read the article → Unraveling the charge transfer variation of tetrathiafulvalene-based organic crystals through fragment charge difference calculation      Yakui Mu, Tan Wang, Zeyu Deng, Bun Chan, and Tiesheng Wang APL Materials 11, 031104 (2023) Read the article → Bayesian selection of plane-wave decomposition models    Mélanie Nolan, and Ning Xiang JASA Express Letters 3, 031601 (2023) Read the article → Electron-impact excitation of atoms or ions with the screened Coulomb potential  Zhan-Bin Chen Physics of Plasmas 30, 032103 (2023) Read the article → Quasi-localized charge approximation approach for the nonlinear structures in strongly coupled Yukawa systems  Prince Kumar, and Devendra Sharma Physics of Plasmas 30, 033702 (2023) Read the article → Roles of hydrogen bonding interactions and hydrophobic effects on enhanced water structure strength in aqueous alcohol solutions  Bo Yang, Lu Xing, Shenghan Wang, Chenglin Sun, and Zhiwei Men Physics of Fluids 35, 034107 (2023) Read the article → Machine learning-based Curie temperature prediction for magnetic 14:2:1 phases    Amit Kumar Choudhary, Anoop Kini, Dominic Hohs, Andreas Jansche, Timo Bernthaler, Orsolya Csiszár, Dagmar Goll, and Gerhard Schneider AIP Advances 13, 035112 (2023) Read the article → Interlayer hybridization in a van der Waals quantum spin-Hall insulator/superconductor heterostructure      Fabio Bussolotti, Hiroyo Kawai, Ivan Verzhbitskiy, Wei Tao, Duc-Quan Ho, Anirban Das, Junxiang Jia, Shantanu Mukherjee, Bent Weber, and Kuan Eng Johnson Goh AIP Advances 13, 035115 (2023) Read the article → Optical properties of AgxCu1–xI alloy thin films    Evgeny Krüger, Michael Seifert, Volker Gottschalch, Harald Krautscheid, Claudia S. Schnohr, Silvana Botti, Marius Grundmann, and Chris Sturm AIP Advances 13, 035117 (2023) Read the article → Negative group velocity characteristics of spoof surface plasmon polaritons    Jun Lei, Weiwen Li, Qian Qiao, Lei Zhang, and Jie Lin AIP Advances 13, 035214 (2023) Read the article → Isomeric dynamics of multi-soliton molecules in passively mode-locked fiber lasers    Siyun Huang, Yusong Liu, Haoguang Liu, Yixiang Sun, Ran Xia, Wenjun Ni, Yiyang Luo, Lisong Yan, Huanhuan Liu, Qizhen Sun, Perry Ping Shum, and Xiahui Tang APL Photonics 8, 036105 (2023) Read the article → Influence of cavitation phenomena on the impedance of a liquid medium limited by a volume of finite dimensions  Vladimir Khmelev, Roman Barsukov, Roman Golykh, and Aleksandr Barsukov AIP Conference Proceedings 2700, 050012 (2023) Read the article → Classification of GTP-dependent K-Ras4B active and inactive conformational states    Brajesh Narayan, Christina Kiel, and Nicolae-Viorel Buchete J. Chem. Phys. 158, 091104 (2023) Read the article → N-WASP is competent for downstream signaling before full release from autoinhibition  Souvik Dey, and Huan-Xiang Zhou J. Chem. Phys. 158, 091105 (2023) Read the article → Supercontinuum generation in antimony zinc borate glasses—A material perspective  Alan B. Samuel, M. M. Neethish, V. V. Ravi Kanth Kumar, Samuel Anurag Nalam, S. Sree Harsha, and P. Prem Kiran Journal of Applied Physics 133, 093104 (2023) Read the article → Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms  Leonid Shirkov, and Michał Tomza J. Chem. Phys. 158, 094109 (2023) Read the article → Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine  Yi Xie, Zachary L. Glick, and C. David Sherrill J. Chem. Phys. 158, 094110 (2023) Read the article → Slater transition methods for core-level electron binding energies  Subrata Jana, and John M. Herbert J. Chem. Phys. 158, 094111 (2023) Read the article → A variational approach to assess reaction coordinates for two-step crystallization    A. R. Finney, and M. Salvalaglio J. Chem. Phys. 158, 094503 (2023) Read the article → Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface  Kalil Bernardino, and Mauro C. C. Ribeiro J. Chem. Phys. 158, 094712 (2023) Read the article → Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study  Gurcan Aral, and Md Mahbubul Islam Journal of Applied Physics 133, 095302 (2023) Read the article → The electronic structure of β-TeO2 as wide bandgap p-type oxide semiconductor  Jueli Shi, Ziqian Sheng, Ling Zhu, Xiangyu Xu, Yun Gao, Dingliang Tang, and Kelvin H. L. Zhang Appl. Phys. Lett. 122, 101901 (2023) Read the article → Electrically tunable Gilbert damping in van der Waals heterostructures of two-dimensional ferromagnetic metals and ferroelectrics  Liang Qiu, Zequan Wang, Xiao-Sheng Ni, Dao-Xin Yao, and Yusheng Hou Appl. Phys. Lett. 122, 102402 (2023) Read the article → Efficient characteristics of exchange coupling and spin–flop transition in Py/Gd bilayer using anisotropic magnetoresistance    Kaiyuan Zhou, Xiang Zhan, Zishuang Li, Haotian Li, Chunjie Yan, Lina Chen, and Ronghua Liu Appl. Phys. Lett. 122, 102403 (2023) Read the article → Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture    King C. Lai, Da-Jiang Liu, and James W. Evans J. Chem. Phys. 158, 104102 (2023) Read the article → Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method  Abhinav Jha, Michele Nottoli, Aleksandr Mikhalev, Chaoyu Quan, and Benjamin Stamm J. Chem. Phys. 158, 104105 (2023) Read the article → Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures    Morten Hammer, Gernot Bauer, Rolf Stierle, Joachim Gross, and Øivind Wilhelmsen J. Chem. Phys. 158, 104107 (2023) Read the article → Mode-dependent H atom tunneling dynamics of the S1 phenol is resolved by the simple topographic view of the potential energy surfaces along the conical intersection seam  Junggil Kim, Kyung Chul Woo, and Sang Kyu Kim J. Chem. Phys. 158, 104301 (2023) Read the article → Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules    Robert Littlejohn, Jonathan Rawlinson, and Joseph Subotnik J. Chem. Phys. 158, 104302 (2023) Read the article → Structural ordering governs stiffness and ductile-to-brittle transition in Al–Li alloys  Shuo Wang, Chengpeng Xue, Xinghai Yang, and Junsheng Wang J. Chem. Phys. 158, 104303 (2023) Read the article → Toward a quasiphase transition in the single-file chain of water molecules: Simple lattice model  Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii, Tatiana Cardoso e Bufalo, Sergio Martins de Souza, Onofre Rojas, and Oleg Derzhko J. Chem. Phys. 158, 104304 (2023) Read the article → The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration  J. Vester, V. Despré, and A. I. Kuleff J. Chem. Phys. 158, 104305 (2023) Read the article → A neural network potential with self-trained atomic fingerprints: A test with the mW water potential  Francesco Guidarelli Mattioli, Francesco Sciortino, and John Russo J. Chem. Phys. 158, 104501 (2023) Read the article → How NaFTA salt affects the structural landscape and transport properties of Pyrr1,3FTA ionic liquid  Navneet Singh, Mrityunjay K. Jha, Harender S. Dhattarwal, and Hemant K. Kashyap J. Chem. Phys. 158, 104502 (2023) Read the article → Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics  Haojie An, Jinshi Wang, and Fengzhou Fang J. Chem. Phys. 158, 104702 (2023) Read the article → Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase    Feng Qi, Peiping Yu, Qiwei Zhou, Yue Liu, Qitao Sun, Bingyun Ma, Xinguo Ren, and Tao Cheng J. Chem. Phys. 158, 104704 (2023) Read the article → Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation  Rodrigo A. Vargas–Hernández, Kjell Jorner, Robert Pollice, and Alán Aspuru–Guzik J. Chem. Phys. 158, 104801 (2023) Read the article → Normal ordering of the angular momentum cylindrical ladder operators and their products with Wigner functions  Xuanhao Chang, Dmitry V. Millionshchikov, Ilya M. Efremov, and Sergey V. Krasnoshchekov J. Chem. Phys. 158, 104802 (2023) Read the article → External field induced defect transformation in circular confined Gay–Berne liquid crystals  Zi-Qin Chen, Yu-Wei Sun, Xiao-Jie Zhang, You-Liang Zhu, Zhan-Wei Li, and Zhao-Yan Sun J. Chem. Phys. 158, 104902 (2023) Read the article → Predicting non-equilibrium folding behavior of polymer chains using the steepest-entropy-ascent quantum thermodynamic framework  Jared McDonald, Michael R. von Spakovsky, and William T. Reynolds J. Chem. Phys. 158, 104904 (2023) Read the article → Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study  Milena Merkel, Amala Elizabeth, Marcus Böckmann, Harry Mönig, Cornelia Denz, and Nikos L. Doltsinis J. Chem. Phys. 158, 104905 (2023) Read the article → Relaxation dynamics measure the aggregation propensity of amyloid-β and its mutants  Priya Dey, and Parbati Biswas J. Chem. Phys. 158, 105101 (2023) Read the article → Molybdenum disulfide under extreme conditions: An ab initio study on its melting  Fernan Saiz Journal of Applied Physics 133, 105102 (2023) Read the article → Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model  Ching Chen, Sergey Galitskiy, Avanish Mishra, and Avinash M. Dongare Journal of Applied Physics 133, 105901 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. Please do not reply to this email, this email address is not monitored. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. 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