Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2024 Quantum Chemistry MY SETTINGS > A Quick and Intuitive Demonstration of (Magnetic) Resonance Using Just Three Magnets    Yajun Wei Phys. Teach. 62, 650–652 (2024) Read the article → Nanoarchitectonics of highly flexible iron-oxide nanoporous electrodes on stainless steel substrate for wearable supercapacitors  Tao Feng,Xinglin Luo,Zhuohao Liu,Xingwang Liu,Xiaohui Yan,Gang Li,Wenlei Zhang,Kaiying Wang Appl. Phys. Rev. 11, 041414 (2024) Read the article → Structure and spin of the low- and high-spin states of Fe2+(phen)3 studied by x-ray scattering and emission spectroscopy    Victoria Kabanova,Mathias Sander,Matteo Levantino,Qingyu Kong,Sophie Canton,Marius Retegan,Marco Cammarata,Philipp Lenzen,Latévi Max Daku Lawson,Michael Wulff Struct. Dyn. 11, 054901 (2024) Read the article → Bulk proton conduction in films from a truncated reflectin variant    Preeta Pratakshya,Albert L. Kwansa,Matic Kovačič,Nikhil Kaimal,Arsenii Panteleev,Atrouli Chatterjee,Nadia E. Tolouei,Rylan Kautz,Kyle L. Naughton,Barbara Sartori,Benedetta Marmiroli,MyAnh K. Dao,Sigrid Bernstorff,Janez Plavec,Yaroslava G. Yingling,Alon A. Gorodetsky APL Mater. 12, 101113 (2024) Read the article → Spin valve as THz emitter providing amplitude modulation    A. M. Buryakov,E. D. Mishina,E. D. Lebedeva,P. Yu. Avdeev,N. Tiercelin,S. V. Ovcharenko,A. V. Gorbatova,A. A. Klimov,A. S. Sigov,V. L. Preobrazhensky APL Mater. 12, 101121 (2024) Read the article → The Poisson–Boltzmann equation in micro- and nanofluidics: A formulary  Cecilia Herrero,Laurent Joly Physics of Fluids 36, 101801 (2024) Read the article → Effect of charge inversion on the electrokinetic transport of nanoconfined multivalent ionic solutions  Andrés Rojano,Diego Becerra,Jens H. Walther,Shaurya Prakash,Harvey A. Zambrano Physics of Fluids 36, 102025 (2024) Read the article → Moyal deformation of the classical arrival time  Dean Alvin L. Pablico,Eric A. Galapon J. Math. Phys. 65, 102104 (2024) Read the article → Limit cycle oscillations in the zonal-flow-catalyzed interactions of ion-temperature-gradient turbulence    P.-Y. Li,P. W. Terry Phys. Plasmas 31, 102304 (2024) Read the article → Magnetization reversal and temperature characteristic in synthetic antiferromagnets    Kaizhou He,Mingling Xie,Chaoxin Yun,Bin Liu,Shuangyan Meng,Jin Qiang,Xiangqian Wang,Xiaoping Gao AIP Advances 14, 105032 (2024) Read the article → Enhancing quantum cascade laser active region design through inverse neural networks: A machine learning approach to metric-based structure generation    Y. Hu,S. Suri,J. Kirch,B. Knipfer,S. Jacobs,Z. Yu,D. Botez,L. J. Mawst AIP Advances 14, 105033 (2024) Read the article → Structural and optoelectronic study of MgLiX3 (X= Cl, Br, and I) halide perovskites: A DFT approach    Md. Shahazan Parves,S. Mahmud,Md. Tarekuzzaman,M. A. Rayhan,Md. Rasheduzzaman,Md. Zahid Hasan AIP Advances 14, 105034 (2024) Read the article → Development and testing of a novel vibratory compaction instrument considering its natural frequency  Shuo Zhang,Yong Sang,Luming Jiang,Lianjie Liao Rev. Sci. Instrum. 95, 105120 (2024) Read the article → The effects of pre-existing dislocations on the mechanical properties of iron    Zhigang Ding,Qihang Liu,Jincheng Kan,Yincan Sun AIP Advances 14, 105334 (2024) Read the article → Improved modularity and new features in : Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures  Tong Jiang,Moritz K. A. Baumgarten,Pierre-François Loos,Ankit Mahajan,Anthony Scemama,Shu Fay Ung,Jinghong Zhang,Fionn D. Malone,Joonho Lee J. Chem. Phys. 161, 162502 (2024) Read the article → Theoretical insights into the ultrahigh piezoelectric performance of (BiFeO3)n/(BaTiO3)n (n = 1–5) superlattices    Xin Wang,Jucai Yang,Erjun Zhao,Zhenzhu Cao J. Appl. Phys. 136, 164102 (2024) Read the article → A circuit-generated quantum subspace algorithm for the variational quantum eigensolver  Mark R. Hirsbrunner,J. Wayne Mullinax,Yizhi Shen,David B. Williams-Young,Katherine Klymko,Roel Van Beeumen,Norm M. Tubman J. Chem. Phys. 161, 164103 (2024) Read the article → Suppressing the gauge problem in local hybrid functionals without a calibration function: The choice of local mixing function  Alexei V. Arbuznikov,Artur Wodyński,Martin Kaupp J. Chem. Phys. 161, 164104 (2024) Read the article → Effect of peptide hydrophilicity on membrane curvature and permeation  Anjana V. Mathath,Debashree Chakraborty J. Chem. Phys. 161, 164105 (2024) Read the article → A static quantum embedding scheme based on coupled cluster theory  Avijit Shee,Fabian M. Faulstich,K. Birgitta Whaley,Lin Lin,Martin Head-Gordon J. Chem. Phys. 161, 164107 (2024) Read the article → Immersed boundary method for dynamic simulation of polarizable colloids of arbitrary shape in explicit ion electrolytes    Emily Krucker-Velasquez,James W. Swan,Zachary Sherman J. Chem. Phys. 161, 164110 (2024) Read the article → Cavity-modified local and non-local electronic interactions in molecular ensembles under vibrational strong coupling    Eric W. Fischer J. Chem. Phys. 161, 164112 (2024) Read the article → Effect of load-resisting force on photoisomerization mechanism of a single second generation light-driven molecular rotary motor  Xiaojuan Pang,Kaiyue Zhao,Deping Hu,Quanjie Zhong,Ningbo Zhang,Chenwei Jiang J. Chem. Phys. 161, 164302 (2024) Read the article → N-doping strategy for enhancing the adsorption performance of Ti2CT2 MXene for Sr ion    Sifan Li,Yujuan Zhang,Kaikai Qiu,Yu Zhang,Jingyuan Jin,Weiqun Shi J. Appl. Phys. 136, 164302 (2024) Read the article → Dispersion leading potential energy surface of N2·NbN12−: Anion photoelectron spectroscopy and theoretical studies  Kai-Wen Liu,Bin Yang,Peng Wang,Shuai-Ting Yan,Xi-Ling Xu,Hong-Guang Xu,Wei-Jun Zheng J. Chem. Phys. 161, 164303 (2024) Read the article → Electric-field-induced enhancement of exciton binding energy in one-dimensional phosphorene atomic chain    Wenzhuo Huang,Jun Zhong,Weidong Sheng J. Appl. Phys. 136, 164303 (2024) Read the article → Observation of doping-induced spin–orbit coupling in gold cluster assembly to carrier-tuneable semiconductors and Schottky behaviors    P. P. Dash,A. Kabiraj,G. Mallik,P. Kumari,S. N. Jha,Yogesh Kumar,S. Rath J. Appl. Phys. 136, 164304 (2024) Read the article → Predicting kinetics of spin-dependent reactions in an external magnetic field with nonadiabatic statistical theory  Mitra Rooein,Sergey A. Varganov J. Chem. Phys. 161, 164306 (2024) Read the article → Benchmarking luminescent properties of the arylvinylpyrimidine scaffold  Sergio González-Alfaro,M. Paz Fernández-Liencres,Sonia B. Jiménez-Pulido,Nuria A. Illán-Cabeza,Antonio Sánchez-Ruiz,Joaquín C. García-Martínez,Amparo Navarro,Julián Rodríguez-López J. Chem. Phys. 161, 164307 (2024) Read the article → Alchemical insights into approximately quadratic energies of iso-electronic atoms  Simon León Krug,O. Anatole von Lilienfeld J. Chem. Phys. 161, 164308 (2024) Read the article → Effect of weak intermolecular interactions on the ionization of benzene derivatives dimers  Jesús Lucia-Tamudo,Rubén López-Sánchez,Juan J. Nogueira,Sergio Díaz-Tendero J. Chem. Phys. 161, 164309 (2024) Read the article → Molecular dynamics insights into the dynamical behavior of structurally modified water in aqueous deep eutectic solvents (ADES)  Arnab Sil,Sangeeta,Vishnu Poonia,Suman Das,Biswajit Guchhait J. Chem. Phys. 161, 164501 (2024) Read the article → Phase behavior of metastable water from large-scale simulations of a quantitatively accurate model near ambient conditions: The liquid–liquid critical point  Luis Enrique Coronas,Giancarlo Franzese J. Chem. Phys. 161, 164502 (2024) Read the article → Nucleation and phase transition of decagonal quasicrystals  Tiejun Zhou,Lei Zhang,Pingwen Zhang,An-Chang Shi,Kai Jiang J. Chem. Phys. 161, 164503 (2024) Read the article → Chemical information from XPS: Theory and experiment for Ni(OH)2  Paul S. Bagus,Connie J. Nelin,Sebastian T. Mergelsberg,Nabajit Lahiri,Eugene S. Ilton J. Chem. Phys. 161, 164701 (2024) Read the article → Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning  Yang Huang,Shih-Han Wang,Luke E. K. Achenie,Kamal Choudhary,Hongliang Xin J. Chem. Phys. 161, 164702 (2024) Read the article → Molecular dynamics study of N,N′-di-n-alkyl-3,4,9,10-perylenetetracarboxylic diimide (PTCDI)/rubrene interface: Why the charge transfer at the interface is optimized depending on the alkyl chain length of PTCDI    Tatsuya Ishiyama,Masahiro Morimoto,Shigeki Naka J. Chem. Phys. 161, 164706 (2024) Read the article → Hierarchical ion interactions in the direct air capture of CO2 at air/aqueous interfaces  Uvinduni I. Premadasa,Nitesh Kumar,Diana Stamberga,Vera Bocharova,Joshua T. Damron,Tianyu Li,Santanu Roy,Ying-Zhong Ma,Vyacheslav S. Bryantsev,Benjamin Doughty J. Chem. Phys. 161, 164707 (2024) Read the article → Investigating the self-assembly of pH-sensitive switchable diamine surfactant using sum frequency generation spectroscopy and molecular dynamics simulations  Tharushi D. Ambagaspitiya,Danielle John C. Garza,Aoife Zuercher,Katherine Leslee Asetre Cimatu J. Chem. Phys. 161, 164709 (2024) Read the article → Proton transfer driven by the fluctuation of water molecules in chitin film  Hiroshi Matsui,Yusuke Takebe,Masae Takahashi,Yuka Ikemoto,Yasumitsu Matsuo J. Chem. Phys. 161, 164901 (2024) Read the article → Contrasting behavior of urea in strengthening and weakening confinement effects on polymer collapse  Alen James,Divya Nayar J. Chem. Phys. 161, 164904 (2024) Read the article → Solvation of molecules from the family of "domain of unknown function" 3494 and their ability to bind to ice  Jan Zielkiewicz J. Chem. Phys. 161, 165101 (2024) Read the article → Exploring the molecular pathways of the activation process in PPARγ recurrent bladder cancer mutants  Vinícius M. de Oliveira,Caique C. Malospirito,Fernando B. da Silva,Natália B. Videira,Marieli M. G. Dias,Murilo N. Sanches,Vitor B. P. Leite,Ana Carolina M. Figueira J. Chem. Phys. 161, 165102 (2024) Read the article → Hydrogen diffusion mechanisms in the 4130X steel: An integrated study with electrochemical experiments and molecular dynamics simulations    Jiaqing Li,Zhiye Zheng,Xi Yu,Kai Lu,Huilong Liang,Pengbo Yin,Lin Teng,Che Zhang,Guanyu Deng J. Appl. Phys. 136, 165105 (2024) Read the article → Ultralow thermal conductivity in Si–Ge nanograin mixtures: A cost-effective granular material for thermoelectric applications    Nourhan Barakat,A. Akkoush,Fouad El Haj Hassan,Michel Kazan J. Appl. Phys. 136, 165106 (2024) Read the article → Dual efficacy of potassium-doping in perovskite solar cells: Reducing hysteresis and boosting open-circuit voltage    Weijie Li,Ting Liu,Guanwen Chen,Ning Li,Xia Wang,Zongming Liu,Bingqiang Cao J. Appl. Phys. 136, 165702 (2024) Read the article → Hole diffusion length and mobility of a long wavelength infrared InAs/InAsSb type-II superlattice nBn design  Alexander Soibel,David Z. Ting,Arezou Khoshakhlagh,Maxime Bouschet,Anita M. Fisher,Brian J. Pepper,Sarath D. Gunapala Appl. Phys. Lett. 125, 171111 (2024) Read the article → Effect of O radicals on aramid surface treatment: Experimental and molecular insights  Hao-ou Ruan,Hao Du,Takahiro Umemoto,Ryo Ono,Daisuke Katase,Akiko Kumada,Masahiro Sato Appl. Phys. Lett. 125, 171602 (2024) Read the article → Impact of classical statistics on thermal conductivity predictions of BAs and diamond using machine learning molecular dynamics  Hao Zhou,Shuxiang Zhou,Zilong Hua,Kaustubh Bawane,Tianli Feng Appl. Phys. Lett. 125, 172202 (2024) Read the article → Band order reversal and valley engineering driving to dual high electron and hole mobility in strained monolayer BS  Gege Du,Chunhui Li,Lei Shan,Mengjian Zhu,Long Cheng Appl. Phys. Lett. 125, 173103 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 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 AIP Publishing. 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. 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