Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2023 Quantum Chemistry MY SETTINGS > Advancing magnetic material discovery through machine learning: Unveiling new manganese-based materials    Yogesh Khatri,Arti Kashyap APL Mach. Learn. 1, 046113 (2023) Read the article → A present scenario of the computational approaches for ternary organic solar cells  Oscar Eraso,Daniela Bolaños,Nikolas Echeverri,Carolina Orozco Donneys,Tayebeh Ameri,Jose Dario Perea J. Renewable Sustainable Energy 15, 062702 (2023) Read the article → Reliably straining suspended van der Waals heterostructures    Daniele Nazzari,Jakob Genser,Masiar Sistani,Maximilian G. Bartmann,Xavier Cartoixà,Riccardo Rurali,Walter M. Weber,Alois Lugstein APL Mater. 11, 111123 (2023) Read the article → Dynamics of thin self-rewetting liquid films on an inclined heated substrate  Mohammed Zubair,Rajagopal Vellingiri Physics of Fluids 35, 112120 (2023) Read the article → Nonlinear dynamics of a spin-Hall nano-oscillator based on the canted antiferromagnet  A. Mitrofanova,A. Safin,S. Nikitov Chaos 33, 113135 (2023) Read the article → Exploring the performance of T-graphene for the anode of Mg-ion and Ca-ion batteries: A first-principles study    Obaidullah,Umme Habiba,Afiya Akter Piya,Siraj Ud Daula Shamim AIP Advances 13, 115031 (2023) Read the article → Surface-dependent generation of reactive oxygen species at pyrite–water interface    Haiyang Xian,Yiping Yang,Jianxi Zhu,Xiaoju Lin,Xiaoliang Liang,Runliang Zhu,Hongping He AIP Advances 13, 115229 (2023) Read the article → Absolute electron density fluctuation reconstruction for two-dimensional hydrogen beam emission spectroscopy  M. Lampert Rev. Sci. Instrum. 94, 123501 (2023) Read the article → Sputtering from rough tungsten surfaces: Data-driven molecular dynamics simulations    Shokirbek Shermukhamedov,Michael Probst Phys. Plasmas 30, 123901 (2023) Read the article → Non-modal behavior in the linear regime of high-speed boundary layer flows: Flow–thermodynamic interactions  Bajrang Sharma (बजरंग शर्मा),बजरंग शर्मा,Sharath S. Girimaji (शरथ गिरिमाजी),शरथ गिरिमाजी Physics of Fluids 35, 124102 (2023) Read the article → Effects of polarization direction, amplitude, and photon energy of linearly polarized laser on high order harmonic generation of C60    Haifeng Yin,Dandan Liu,Fanju Zeng,Wenjing Chen AIP Advances 13, 125102 (2023) Read the article → Effective mass regulating of α-PbSe under pressure    Jiaen Cheng,Cun You,Lu Wang,Xinglin Wang,Wei Zhao,Dianzhen Wang,Xin Qu,Qiang Zhou,Qiang Tao,Shushan Dong,Pingwen Zhu AIP Advances 13, 125103 (2023) Read the article → Collinear and noncollinear ferrimagnetic phases in Mn4N investigated by magneto-optical Kerr spectroscopy  Jan Zemen J. Appl. Phys. 134, 203902 (2023) Read the article → A chemical reaction network implementation of a Maxwell demon  Massimo Bilancioni,Massimiliano Esposito,Nahuel Freitas J. Chem. Phys. 159, 204103 (2023) Read the article → Pitfalls in the n-mode representation of vibrational potentials  Emily L. Yang,Justin J. Talbot,Ryan J. Spencer,Ryan P. Steele J. Chem. Phys. 159, 204104 (2023) Read the article → High-temperature effects for transition state calculations in solids  Chengxuan Ke,Chenxi Nie,Guangfu Luo J. Chem. Phys. 159, 204105 (2023) Read the article → Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]  Andreas Buchgraitz Jensen,Mads Greisen Højlund,Alberto Zoccante,Niels Kristian Madsen,Ove Christiansen J. Chem. Phys. 159, 204106 (2023) Read the article → Tailoring light-induced charge transfer and intersystem crossing in FeCO using time-dependent spin–orbit configuration interaction  Benjamin G. Peyton,Zachary J. Stewart,Jared D. Weidman,Angela K. Wilson J. Chem. Phys. 159, 204108 (2023) Read the article → Magnetic optical rotation from real-time simulations in finite magnetic fields  Benedicte Sverdrup Ofstad,Meilani Wibowo-Teale,Håkon Emil Kristiansen,Einar Aurbakken,Marios Petros Kitsaras,Øyvind Sigmundson Schøyen,Eirill Hauge,Tom J. P. Irons,Simen Kvaal,Stella Stopkowicz,Andrew M. Wibowo-Teale,Thomas Bondo Pedersen J. Chem. Phys. 159, 204109 (2023) Read the article → Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics    Leandro R. Franco,Cleber Marchiori,C. Moyses Araujo J. Chem. Phys. 159, 204110 (2023) Read the article → A step toward density benchmarking—The energy-relevant "mean field error"    Tim Gould J. Chem. Phys. 159, 204111 (2023) Read the article → Optical spectroscopy of the previously unobserved palladium monosulfide (PdS) radical  Lei Zhang,Wenli Zou,Yao Yu,Jie Yang J. Chem. Phys. 159, 204301 (2023) Read the article → Semi-classical Monte Carlo study of the impact of tensile strain on the performance limits of monolayer MoS2 n-channel MOSFETs  Aqyan A. Bhatti,Branch T. Archer,Nupur Navlakha,Leonard F. Register,Sanjay K. Banerjee J. Appl. Phys. 134, 204302 (2023) Read the article → Spectroscopy of C60+ and C120+ in the mid-infrared    Miriam Kappe,Arne Schiller,Elisabeth Gruber,Dominik Jank,Michael Gatt,Gabriel Schöpfer,Milan Ončák,Andrew M. Ellis,Paul Scheier J. Chem. Phys. 159, 204302 (2023) Read the article → Hydroxypyridinate-bridged paddlewheel-type dirhodium complex as a catalyst for photochemical and electrochemical hydrogen evolution  Yusuke Kataoka,Kozo Sato,Natsumi Yano J. Chem. Phys. 159, 204304 (2023) Read the article → Atomic and electronic origin of robust off-state insulation properties in Al-rich AlxTey glass for ovonic threshold switching applications  Xiao-Dong Li,Maoan Tian,Bai-Qian Wang,Nian-Ke Chen,Xian-Bin Li J. Appl. Phys. 134, 204502 (2023) Read the article → Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo    Yasmine S. Al-Hamdani,Andrea Zen,Dario Alfè J. Chem. Phys. 159, 204708 (2023) Read the article → Quantum-mechanical water-flow enhancement through a sub-nanometer carbon nanotube  Alberto Ambrosetti,Pier Luigi Silvestrelli J. Chem. Phys. 159, 204709 (2023) Read the article → A density functional theory and simulation study of stripe phases in symmetric colloidal mixtures  Santi Prestipino,Davide Pini,Dino Costa,Gianpietro Malescio,Gianmarco Munaò J. Chem. Phys. 159, 204902 (2023) Read the article → The conformational phase diagram of charged polymers in the presence of attractive bridging crowders  Kamal Tripathi,Hitesh Garg,R. Rajesh,Satyavani Vemparala J. Chem. Phys. 159, 204903 (2023) Read the article → Interplay between dynamic heterogeneity and interfacial gradients in a model polymer film  Austin D. Hartley,William F. Drayer,Asieh Ghanekarade,David S. Simmons J. Chem. Phys. 159, 204905 (2023) Read the article → First-principles prediction of energy bandgaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation  Emel Gürbüz,Murat Tas,Ersoy Şaşıoğlu,Ingrid Mertig,Biplab Sanyal,Iosif Galanakis J. Appl. Phys. 134, 205703 (2023) Read the article → Special Topic on High Performance Computing in Chemical Physics  Tjerk P. Straatsma,Theresa L. Windus,Takahito Nakajima J. Chem. Phys. 159, 210401 (2023) Read the article → The convexity condition of density-functional theory    Andrew C. Burgess,Edward Linscott,David D. O'Regan J. Chem. Phys. 159, 211102 (2023) Read the article → A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation  Sergei Manzhos,Manabu Ihara J. Chem. Phys. 159, 211103 (2023) Read the article → Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory  Davood B. Dar,Neepa T. Maitra J. Chem. Phys. 159, 211104 (2023) Read the article → First-principles prediction of the two-dimensional intrinsic ferrovalley material CeX2 (X=F,Cl,Br)  Shujing Li,Yuefei Hou,Mei Zhou,Fawei Zheng,Xiaohong Shao,Ping Zhang J. Appl. Phys. 134, 213901 (2023) Read the article → Finite-temperature properties of PbTiO3 by molecular dynamics simulations  Jian-Tao Wang,Kun Bu,Fengxia Hu,Jing Wang,Changfeng Chen J. Appl. Phys. 134, 214101 (2023) Read the article → Reworking the Tao–Mo exchange-correlation functional. I. Reconsideration and simplification  H. Francisco,A. C. Cancio,S. B. Trickey J. Chem. Phys. 159, 214102 (2023) Read the article → Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization  H. Francisco,A. C. Cancio,S. B. Trickey J. Chem. Phys. 159, 214103 (2023) Read the article → Influence of surface facets on the electronic structure of silicon nanowires and slabs from atomistic calculations  F. A. Nuñez-Murillo,J. R. Cárdenas J. Appl. Phys. 134, 214302 (2023) Read the article → Pathways of two-body dissociation of BrCNq+ (q = 2, 3) induced by electron collision  Wenchao Zhao,Congcong Jia,Lei Chen,Xiaoqing Hu,Enliang Wang,Yong Wu,Jianguo Wang,Xu Shan,Xiangjun Chen J. Chem. Phys. 159, 214302 (2023) Read the article → Shape resonance induced electron attachment to cytosine: The effect of aqueous media  Pooja Verma,Madhubani Mukherjee,Debarati Bhattacharya,Idan Haritan,Achintya Kumar Dutta J. Chem. Phys. 159, 214303 (2023) Read the article → Thawed matrix method for computing local mechanical properties of amorphous solids  Jörg Rottler,Céline Ruscher,Peter Sollich J. Chem. Phys. 159, 214501 (2023) Read the article → Enhancing the reactivity of Si(100)–Cl toward PBr3 by charging Si dangling bonds  T. V. Pavlova,V. M. Shevlyuga J. Chem. Phys. 159, 214701 (2023) Read the article → Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient    Daniel J. Rankin,David M. Huang J. Chem. Phys. 159, 214705 (2023) Read the article → Anisotropic electronic structure of NaAlSi studied by angle-resolved soft x-ray emission spectroscopy    Ryogo Ebisu,Yohei K. Sato,Takahiro Yamada,Masami Terauchi J. Appl. Phys. 134, 215107 (2023) Read the article → Erratum: "On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure" [J. Chem. Phys. 156, 234107 (2022)]  Xuezhi Bian,Tian Qiu,Junhan Chen,Joseph E. Subotnik J. Chem. Phys. 159, 219901 (2023) Read the article → Hydrogen bonding switched symmetric and anti-symmetric vibrations SRS of –CH2 in aqueous DEG solution  Ruqing Xue,Hua Du,Wei Zhang,Chenglin Sun,Aijun Li,Wenhui Fang,Zhiwei Men Appl. Phys. Lett. 123, 221108 (2023) Read the article → Anisotropic optical characteristics of WS2/ReS2 heterostructures with broken rotational symmetry  Xing Xie,Junnan Ding,Biao Wu,Haihong Zheng,Shaofei Li,Jun He,Zongwen Liu,Jian-Tao Wang,Yanping Liu Appl. Phys. Lett. 123, 222101 (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. For technical assistance with this service, please contact help@scitation.org. 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