Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2024 Quantum Chemistry MY SETTINGS > First principles study of magnetism and polarization in 1T-NiI2 bilayer  Juraj Mnich,Marko Milivojević,Martin Gmitra AIP Conf. Proc. 3251, 020001 (2024) Read the article → First principles study of α-NbSi2N4 ground state magnetic properties  Timon Moško,Marko Milivojević,Dominik Legut,Martin Gmitra AIP Conf. Proc. 3251, 020004 (2024) Read the article → XRD and DMA study of biodegradable blends of poly(butylene-adipate-co-terephthalate) and thermoplastic starch compatibilized with liquid isoprene rubber  Leoš Ondriš,Anton Baran,Mária Kovaľaková,Hamed Peidayesh,Oľga Fričová AIP Conf. Proc. 3251, 040014 (2024) Read the article → Novel dopant-free ferromagnetic Mott-like insulator and high-energy correlated-plasmons in unconventional strongly correlated s band of low-dimensional gold  Muhammad Avicenna Naradipa,Angga Dito Fauzi,Bin Leong Ong,Muhammad Aziz Majidi,Caozheng Diao,Ganesh Ji Omar,Ariando Ariando,Mark B. H. Breese,Eng Soon Tok,Andrivo Rusydi Appl. Phys. Rev. 11, 041408 (2024) Read the article → Machine learning assisted search for Fe–Co–C ternary compounds with high magnetic anisotropy    Weiyi Xia,Masahiro Sakurai,Timothy Liao,Renhai Wang,Chao Zhang,Huaijun Sun,Kai-Ming Ho,James R. Chelikowsky,Cai-Zhuang Wang APL Mach. Learn. 2, 046103 (2024) Read the article → Effect of residual stress and microstructure on mechanical properties of sputter-grown Cu/W nanomultilayers    Giacomo Lorenzin,Fedor F. Klimashin,Jeyun Yeom,Yang Hu,Johann Michler,Jolanta Janczak-Rusch,Vladyslav Turlo,Claudia Cancellieri APL Mater. 12, 101109 (2024) Read the article → Rigorously proven chaos in chemical kinetics  M. Susits,J. Tóth Chaos 34, 103130 (2024) Read the article → Transfer learning for molecular property predictions from small datasets    Thorren Kirschbaum,Annika Bande AIP Advances 14, 105119 (2024) Read the article → Analyzing hydroxyl radical accessibility related to hydrogen abstraction in a DNA sugar moiety using molecular dynamics simulations    Ryuta Kawanami,Susumu Fujiwara,Yoshiteru Yonetani,Tsukasa Aso AIP Advances 14, 105318 (2024) Read the article → Coarse-grained modeling of high-enthalpy air flows based on the updated vibrational state-to-state kinetics  Yifeng Huang,Qizhen Hong,Sangdi Gu,Xiaoyong Wang,Quanhua Sun Physics of Fluids 36, 106133 (2024) Read the article → Coupled computational fluid dynamics-discrete element method for simulating the interactions between ship-induced waves and riprap on restricted waterway banks  Zhaoyuan Huang,Abdellatif Ouahsine,Elias Farah,Peng Du,Xizeng Zhao Physics of Fluids 36, 107140 (2024) Read the article → Origin of magnetism via cation vacancy defects in non-stoichiometric NiCo2O4 nanoparticles: A synchrotron-based x-ray absorption and x-ray magnetic circular dichroism spectroscopic study    Riya Dawn,Biswanath Pramanik,Kousik Das,Weng Weei Tjiu,Zainul Aabdin,Arka Ghosh,Santosh Kumar Sahoo,Kenta Amemiya,Asokan Kandasami,Vijay Raj Singh J. Appl. Phys. 136, 143904 (2024) Read the article → Long ranged stress correlations in the hard sphere liquid    Niklas Grimm,Martin von Bischopinck,Andreas Zumbusch,Matthias Fuchs J. Chem. Phys. 161, 144118 (2024) Read the article → Toward a resource-optimized dynamic quantum algorithm via non-iterative auxiliary subspace corrections  Chayan Patra,Debaarjun Mukherjee,Sonaldeep Halder,Dibyendu Mondal,Rahul Maitra J. Chem. Phys. 161, 144119 (2024) Read the article → Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules    Marcos Casanova-Páez,Frank Neese J. Chem. Phys. 161, 144120 (2024) Read the article → Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline  Jiafen Lin,Lin Ma,Yilun Zhao,Saran Long,Tianjiao Li,Animesh Ghosh,Andrew C. Grimsdale,Xiaojun Peng,Licheng Sun,Gagik G. Gurzadyan J. Chem. Phys. 161, 144310 (2024) Read the article → Exploring atmospheric nucleation processes: Hydration and fluoroalcoholic complexation of pyruvic acid  Andrea Vázquez,Pablo Pinacho,Maider Parra-Santamaría,Francisco J. Basterretxea,Wutharath Chin,Emilio J. Cocinero J. Chem. Phys. 161, 144311 (2024) Read the article → Low temperature dynamics of H + + He reaction: On the importance of long-range interaction  Jayakrushna Sahoo,Duncan Bossion,Tomás González-Lezana,Dahbia Talbi,Yohann Scribano J. Chem. Phys. 161, 144312 (2024) Read the article → Positron annihilation spectroscopy guided by two-component density functional theory calculations distinguishes irradiation-induced vacancy type in 4H-SiC    Jian Li,Jianrong Sun,Yinan Tian,Wei Zhang,Hailong Chang,Pengcheng Gao J. Appl. Phys. 136, 145905 (2024) Read the article → Geometrical perspective on spin–lattice density-functional theory    Markus Penz,Robert van Leeuwen J. Chem. Phys. 161, 150901 (2024) Read the article → QCManyBody: A flexible implementation of the many-body expansion  Lori A. Burns,C. David Sherrill,Benjamin P. Pritchard J. Chem. Phys. 161, 152501 (2024) Read the article → All-electron first-principles GWΓ simulations for accurately predicting core-electron binding energies considering first-order three-point vertex corrections  Kenta Yoneyama,Yoshifumi Noguchi,Kaoru Ohno J. Chem. Phys. 161, 154102 (2024) Read the article → Cavity Born–Oppenheimer approximation for molecules and materials via electric field response  John Bonini,Iman Ahmadabadi,Johannes Flick J. Chem. Phys. 161, 154104 (2024) Read the article → FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime  Richard Einsele,Luca Nils Philipp,Roland Mitrić J. Chem. Phys. 161, 154106 (2024) Read the article → Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration  S. Hafizi Yazdabadi,D. Mihrin,K. L. Feilberg,R. Wugt Larsen J. Chem. Phys. 161, 154301 (2024) Read the article → Dirac fermions and spin transport in the SrVO3/SrTiO3 quantum well    Yue Yu,L. L. Tao J. Appl. Phys. 136, 154302 (2024) Read the article → Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls  Yang Liu,Shanshan Feng,Yuxiang Bu J. Chem. Phys. 161, 154302 (2024) Read the article → Effect of locally excited state on fluorescence transition dipole moment in quadrupolar molecules subjected to symmetry breaking charge transfer  Tatyana V. Mikhailova,Valentina A. Mikhailova,Anatoly I. Ivanov J. Chem. Phys. 161, 154303 (2024) Read the article → A spin–flip study of the diradical isomers of pyrrole, furan, and thiophene  Zhijian Chen,Sebastian Mendoza-Gomez,Jean E. Azar-Tanguay,Christine M. F. Ancajas,Dominic A. Sirianni,Carol A. Parish J. Chem. Phys. 161, 154304 (2024) Read the article → Exploring the soft pinning effect in the dynamics and the structure–dynamics correlation in multicomponent supercooled liquids  Ehtesham Anwar,Palak Patel,Mohit Sharma,Sarika Maitra Bhattacharyya J. Chem. Phys. 161, 154501 (2024) Read the article → Evidence of short chains in liquid sulfur  Chris J. Benmore,Ganesh Sivaraman J. Chem. Phys. 161, 154502 (2024) Read the article → First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen  Ilya D. Fedorov,Vladimir V. Stegailov J. Chem. Phys. 161, 154503 (2024) Read the article → Proton transport mechanisms in aqueous acids: Insights from ab initio molecular dynamics simulations  Zhenghao Zhu,Alexei P. Sokolov,Stephen J. Paddison J. Chem. Phys. 161, 154504 (2024) Read the article → Molecular dynamics simulations of uranyl and plutonyl cations in a task-specific ionic liquid    Katie A. Maerzke,George S. Goff,Wolfgang H. Runde,William F. Schneider,Edward J. Maginn J. Chem. Phys. 161, 154505 (2024) Read the article → Effect of three-body interaction on structural features of phosphate glasses from molecular dynamics simulations  Navid Marchin,Shingo Urata,Jincheng Du J. Chem. Phys. 161, 154507 (2024) Read the article → Microscopic mechanisms of diffusion dynamics: A comparative efficiency study of event-chain Monte Carlo variants in dense hard disk systems  Daigo Mugita,Masaharu Isobe J. Chem. Phys. 161, 154508 (2024) Read the article → Water compression induced ionic negative differential resistance in nanopores  Haojing Tan,Zhi He,Ruhong Zhou,Jiandong Feng J. Chem. Phys. 161, 154701 (2024) Read the article → Early time wetting kinetics in surface-directed spinodal decomposition for off-critical quenches: A molecular dynamics study  Syed Shuja Hasan Zaidi,Saumya Suvarna,Madhu Priya,Sanjay Puri,Prabhat K. Jaiswal J. Chem. Phys. 161, 154703 (2024) Read the article → Dynamic permittivity of confined water under a static background field  D. Bratko,N. Mulpuri J. Chem. Phys. 161, 154705 (2024) Read the article → Surface weak ferromagnet coupling induced giant room-temperature spontaneous exchange bias in antiferromagnet Fe3BO6 polycrystals  Lifeng Wang,Ling Cai,Xiong He,Fanli Yang,Jie Chen,Lizhi Yi,Min Liu,Yunli Xu,Zhengcai Xia,Liqing Pan J. Chem. Phys. 161, 154706 (2024) Read the article → Influence of the rigidity of the backbone and arms on the dynamical and conformational properties of the comb polymer in shear flow  Xinbiao Huang,Xiaohui Wen,Christos N. Likos,Deyin Wang,Linli He,Hai Li,Rundong Li J. Chem. Phys. 161, 154902 (2024) Read the article → Adaptive resolution force probe simulations: Coarse graining in the ideal gas approximation  Marco Oestereich,Jürgen Gauss,Gregor Diezemann J. Chem. Phys. 161, 154903 (2024) Read the article → Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties    Mohd Zeeshan,Indranil Mal,Shivani Kumawat,Chandan Kumar Vishwakarma,B. K. Mani J. Appl. Phys. 136, 155001 (2024) Read the article → Spectral broadening and vibronic dynamics of the S2 state of canthaxanthin in the orange carotenoid protein  Kunwei Yang,Nila Mohan T. M.,Justin B. Rose,Chase H. Leslie,Markus Sutter,Cheryl A. Kerfeld,Warren F. Beck J. Chem. Phys. 161, 155101 (2024) Read the article → Differentially heterogeneous hydration environment of the familial mutants of α-synuclein  Leena Aggarwal,Sayan Karmakar,Parbati Biswas J. Chem. Phys. 161, 155102 (2024) Read the article → Compositionally restricted atomistic line graph neural network for improved thermoelectric transport property predictions    Zeyu Wang,Run Hu,Xiaobing Luo,Jinlong Ma J. Appl. Phys. 136, 155103 (2024) Read the article → Tuning lattice thermal conductivity in NbMoTaW refractory high-entropy alloys: Insights from molecular dynamics using machine learning potential    Jian Zhang,Haochun Zhang,Jie Xiong,Shuai Chen,Gang Zhang J. Appl. Phys. 136, 155106 (2024) Read the article → Effects of W alloying on the electronic structure, phase stability, and thermoelectric power factor in epitaxial CrN thin films    Niraj Kumar Singh,Victor Hjort,Sanath Kumar Honnali,Davide Gambino,Arnaud le Febvrier,Ganpati Ramanath,Björn Alling,Per Eklund J. Appl. Phys. 136, 155301 (2024) Read the article → Modulation of the vibrational and optical properties in β copper phthalocyanine under compression    Miaomiao Du,Shengyi Wang,Shengchun Fu,Junkai Zhang J. Appl. Phys. 136, 155901 (2024) Read the article → Passivation mechanisms of oxygen-vacancy-induced hole traps by Mg acceptor atoms at GaN/SiO2 interface  Shuto Hattori,Atsushi Oshiyama,Kenji Shiraishi Appl. Phys. Lett. 125, 161601 (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. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@aip.org. 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