Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2023 Quantum Chemistry MY SETTINGS > Investigations on structural, optical, and magnetic properties of sol-gel derived [Zn(1-x) CoxO] films  Soumya Sundar Parui,Vipul Kheraj,Nidhi Tiwari,Ram Narayan Chauhan AIP Conference Proceedings 2783, 020018 (2023) Read the article → Fabrication of MoOx/c-Si/MgOx carrier selective heterojunction solar cell  Sneha Babu,S. Sreena,Antony Sharon,T. A. R. Rameeja,Aldrin Antony AIP Conference Proceedings 2783, 040009 (2023) Read the article → Nonlinear optical response of anthracene as a D-π-A conjugated system: Quantum computation study  S. Resan,R. Hameed,F. Bahrani,M. Al-Anber AIP Conference Proceedings 2806, 050007 (2023) Read the article → Density functional theory study on reaction mechanisms of Co(tbu2DAD)2 for area selective-atomic layer deposition of Co films on metal surfaces  Nickolas Ashburn,Xiuyao Lang,Sumeet Pandey,Steven Wolf,Steve Kramer,John Smythe,Gurtej Sandhu,Charles Winter,Andrew C. Kummel,Kyeongjae Cho Journal of Vacuum Science & Technology A 41, 052403 (2023) Read the article → Orientation-dependent etching of silicon by fluorine molecules: A quantum chemistry computational study  Omesh Dhar Dwivedi,Yuri Barsukov,Sierra Jubin,Joseph R. Vella,Igor Kaganovich Journal of Vacuum Science & Technology A 41, 052602 (2023) Read the article → Theoretical studies of magnetic domain phase diagrams from micromagnetic simulation  Dao-Jing Huang,Yi-Sheng Lai,Yen-Hsun Su Journal of Vacuum Science & Technology A 41, 053414 (2023) Read the article → Preparation, characterization, and photocatalytic performance of zeolitic-imidazolate-framework-67 for the degradation of four types of dyes  L. R. Jabbar,A. Al-Farraji AIP Conference Proceedings 2806, 060006 (2023) Read the article → Couette flow at high Knudsen number between wall and liquid boundaries  Kazumichi Kobayashi,Kota Aoki,Hirofumi Tabe,Hiroyuki Fujii,Toshiki Nara,Hideyoshi Takashima,Nobuyuki Oshima,Masao Watanabe Physics of Fluids 35, 082021 (2023) Read the article → Mini-course: Classical mechanics and transport  Andreas Knauf J. Math. Phys. 64, 082903 (2023) Read the article → Undulations in tubular origami tessellations: A connection to area-preserving maps    Rinki Imada,Tomohiro Tachi Chaos 33, 083158 (2023) Read the article → MLIP-3: Active learning on atomic environments with moment tensor potentials  Evgeny Podryabinkin,Kamil Garifullin,Alexander Shapeev,Ivan Novikov J. Chem. Phys. 159, 084112 (2023) Read the article → Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm  Xiuyi Qin,So Hirata J. Chem. Phys. 159, 084114 (2023) Read the article → Temperature activated chiral induced spin selectivity    J. Fransson J. Chem. Phys. 159, 084115 (2023) Read the article → Theory of singlet fission in carotenoid dimers    William Barford,Cameron A. Chambers J. Chem. Phys. 159, 084116 (2023) Read the article → PANNA 2.0: Efficient neural network interatomic potentials and new architectures  Franco Pellegrini,Ruggero Lot,Yusuf Shaidu,Emine Küçükbenli J. Chem. Phys. 159, 084117 (2023) Read the article → Ultrafast control of laser-induced spin-dynamics scenarios on two-dimensional Ni3@C63H54 magnetic system    Mohamed Barhoumi,Jing Liu,Georgios Lefkidis,Wolfgang Hübner J. Chem. Phys. 159, 084304 (2023) Read the article → Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics  John P. Stoppelman,Angus P. Wilkinson,Jesse G. McDaniel J. Chem. Phys. 159, 084707 (2023) Read the article → The application of the SCAN density functional to color centers in diamond    Marek Maciaszek,Vytautas Žalandauskas,Rokas Silkinis,Audrius Alkauskas,Lukas Razinkovas J. Chem. Phys. 159, 084708 (2023) Read the article → Equation generator for equation-of-motion coupled cluster assisted by computer algebra system    Raúl Quintero-Monsebaiz,Pierre-François Loos AIP Advances 13, 085035 (2023) Read the article → Spin-orbit charge transfer from guanine and 9-methylguanine radical cations to nitric oxide radicals and the induced triplet-to-singlet intersystem crossing  Jonathan Benny,Jianbo Liu J. Chem. Phys. 159, 085102 (2023) Read the article → Neural potentials of proteins extrapolate beyond training data  Geemi P. Wellawatte,Glen M. Hocky,Andrew D. White J. Chem. Phys. 159, 085103 (2023) Read the article → Structural, mechanical, and thermodynamic properties of Ni–Ti intermetallic compounds: First-principle calculation  Zeen Liu,Le Zhang,Chongyang Fu,Chongyang Zeng,Xiao Wu,Weiqi Li,Xiaojuan Ma Journal of Applied Physics 134, 085107 (2023) Read the article → Synthesis of Ni2+–Al3+–LDHs with flower-like morphology assembled from an ultrathin platelets structure: Phenomenon of enhanced photocatalytic performance    Rui Dang,Mengjiao Ren,Huiming Zhao,Wei Guo,Xiang-Rong Ma,Yu-Hong Kang,Yong Gao,Shiqing Bi,Wenwen Gao,Hua-Rui Hao,Rui Bai,Zhi-Fang Zhang,Ya-Jun Ma AIP Advances 13, 085229 (2023) Read the article → Adsorption dynamics of benzene derivatives onto the surface of hydroxylated silica upon photoexcitation: Effect of halogen and methyl substituents  Yonggang Yang,Min Zhao,Yang Liu,Tiantian Guan,Yufang Liu Journal of Applied Physics 134, 085303 (2023) Read the article → Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca3AsI3 using DFT    Md. Ferdous Rahman,Md. Azizur Rahman,Md. Rasidul Islam,Avijit Ghosh,Md. Abul Bashar Shanto,Mithun Chowdhury,Md. Al Ijajul Islam,Md. Hafizur Rahman,M. Khalid Hossain,M. A. Islam AIP Advances 13, 085329 (2023) Read the article → Effect of pressure on the magnetic, mechanical, and dynamical properties of L10-FePt alloy  Guo-liang Yu,Tai-min Cheng,Xin-xin Zhang Journal of Applied Physics 134, 085902 (2023) Read the article → Brute-force nucleation rates of hard spheres compared with rare-event methods and classical nucleation theory  Willem Gispen,Marjolein Dijkstra J. Chem. Phys. 159, 086101 (2023) Read the article → First-principles study of controllable contact types in Janus MoSH/GaN van der Waals heterostructure  Yutao Liu,Tinghong Gao J. Chem. Phys. 159, 091101 (2023) Read the article → Determining best practices for using genetic algorithms in molecular discovery  Brianna L. Greenstein,Danielle C. Elsey,Geoffrey R. Hutchison J. Chem. Phys. 159, 091501 (2023) Read the article → Activation of atomic transport via vibrational coupling-induced force fluctuations  Yechan Noh,N. R. Aluru Appl. Phys. Lett. 123, 091601 (2023) Read the article → Negative Poisson's ratio and anisotropic carrier mobility in ternary Janus S, Se, Te): First-principles prediction  Nguyen T. Hiep,Cuong Q. Nguyen,Nguyen N. Hieu Appl. Phys. Lett. 123, 092102 (2023) Read the article → Source of two-dimensional electron gas in unintentionally doped AlGaN/GaN multichannel high-electron-mobility transistor heterostructures—Experimental evidence of the hole trap state  R. Lingaparthi,N. Dharmarasu,K. Radhakrishnan,Lili Huo Appl. Phys. Lett. 123, 092105 (2023) Read the article → Anisotropic strain-modulated monoclinic phases with giant piezoelectricity in high-index-oriented PbTiO3 films  Zhong Fang,Xiang-Wei Guo,Heng Zhang,Yu-Jia Wang,Yun-Long Tang,Yin-Lian Zhu,Xiu-Liang Ma Appl. Phys. Lett. 123, 092902 (2023) Read the article → Quasiperiodicity in the α-Fermi–Pasta–Ulam–Tsingou problem revisited: An approach using ideas from wave turbulence  Santhosh Ganapa Chaos 33, 093102 (2023) Read the article → B2N2O2: A wide-bandgap two-dimensional semiconductor featuring a zigzag nitrogen array of bonds  Mirela R. Valentim,Matheus J. S. Matos,Mario S. C. Mazzoni Appl. Phys. Lett. 123, 093103 (2023) Read the article → Coexistence of quantum spin Hall and magnetic states in zigzag bismuth nanoribbons  Ivan I. Naumov,Pratibha Dev Appl. Phys. Lett. 123, 093104 (2023) Read the article → Electronic structure and magnetothermal property of two-dimensional ferromagnetic NbSe2 monolayer regulated by carrier concentration  Yan-Ling Wu,Hao-Jia Wu,Hua-Yun Geng,Yan Cheng Journal of Applied Physics 134, 093901 (2023) Read the article → Theoretical prediction of metallic R12-graphene as a promising anode material for potassium-ion batteries with high ion mobility, high capacity, and excellent electrolyte wettability  Qing-Yang Wu,Tian-Le Zhao,Xiao-Juan Ye,He Lin,Xiao-Hong Zheng,Ran Jia,Chun-Sheng Liu Appl. Phys. Lett. 123, 093902 (2023) Read the article → Excited states with pair coupled cluster doubles tailored coupled cluster theory  Moneesha Ravi,Ajith Perera,Young Choon Park,Rodney J. Bartlett J. Chem. Phys. 159, 094101 (2023) Read the article → Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons  M. Elious Mondal,Eric R. Koessler,Justin Provazza,A. Nickolas Vamivakas,Steven T. Cundiff,Todd D. Krauss,Pengfei Huo J. Chem. Phys. 159, 094102 (2023) Read the article → Nonadiabatic dynamics near metal surfaces under Floquet engineering: Floquet electronic friction vs Floquet surface hopping  Yu Wang,Wenjie Dou J. Chem. Phys. 159, 094103 (2023) Read the article → Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning  Bamidele Aroboto,Shaohua Chen,Tim Hsu,Brandon C. Wood,Yang Jiao,James Chapman Appl. Phys. Lett. 123, 094103 (2023) Read the article → Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations  Philip M. Nelson,Zachary L. Glick,C. David Sherrill J. Chem. Phys. 159, 094104 (2023) Read the article → Optimizing the architecture of Behler–Parrinello neural network potentials    Lukáš Kývala,Christoph Dellago J. Chem. Phys. 159, 094105 (2023) Read the article → Hierarchical approximations to the nucleation work in the entire range of metastability  Dimo Kashchiev J. Chem. Phys. 159, 094501 (2023) Read the article → A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules  Isabella Daidone,Riccardo Foffi,Andrea Amadei,Laura Zanetti-Polzi J. Chem. Phys. 159, 094502 (2023) Read the article → Molecular insights into fluid-solid interfacial tensions in water + gas + solid systems at various temperatures and pressures  Yafan Yang,Jingyu Wan,Xiangyu Shang,Shuyu Sun J. Chem. Phys. 159, 094701 (2023) Read the article → Neural network predicts ion concentration profiles under nanoconfinement  Zhonglin Cao,Yuyang Wang,Cooper Lorsung,Amir Barati Farimani J. Chem. Phys. 159, 094702 (2023) Read the article → Proximity effects in graphene‐supported single-atom catalysts for hydrogen evolution reaction  Weijie Lin,Wen-Jin Yin,Bo Wen J. Chem. Phys. 159, 094703 (2023) Read the article → ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys  Yu-Xin Guo,Yong-Bin Zhuang,Jueli Shi,Jun Cheng J. Chem. Phys. 159, 094801 (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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