Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2022 Quantum Chemistry MY SETTINGS > Gate-tunable step-like current through a single-molecule junction  E. G. Petrov, and V. I. Teslenko Low Temperature Physics 48, 1038 (2022) Read the article → Nonlinear dynamics of the magnet with localized high-frequency external impact  A. S. Kovalev, and A. A. Peretyatko Low Temperature Physics 48, 1071 (2022) Read the article → Selectivity dependence of atomic layer deposited manganese oxide on the precursor ligands on platinum facets    Yuxiao Lan, Yanwei Wen, Yicheng Li, Jiaqiang Yang, Kun Cao, Bin Shan, and Rong Chen Journal of Vacuum Science & Technology A 41, 012402 (2023) Read the article → Atomically thin interlayer phase from first principles enables defect-free incommensurate SnO2/CdTe interface        Abhishek Sharan, Marco Nardone, Dmitry Krasikov, Nirpendra Singh, and Stephan Lany Applied Physics Reviews 9, 041411 (2022) Read the article → Differentiating interactions of antimicrobials with Gram-negative and Gram-positive bacterial cell walls using molecular dynamics simulations  Rakesh Vaiwala, Pradyumn Sharma, and K. Ganapathy Ayappa Biointerphases 17, 061008 (2022) Read the article → Surface-limited reactions for spatial control of kinesin–microtubule motility assays using indirect irradiation of an electron beam  Hiroki Miyazako, Ryuzo Kawamura, and Takayuki Hoshino Biomicrofluidics 16, 064105 (2022) Read the article → Study of trioleoylglycerol two-layer and adiposome cross-section mimicking four-layer systems through atomic-level simulations    Ahmed Hammad Mirza Structural Dynamics 9, 064701 (2022) Read the article → Molecular docking of chemical constituents of Morinda citrifolia fruit extracts as anti-osteoporosis potential  Teni Ernawati AIP Conference Proceedings 2493, 070004 (2022) Read the article → Entropy-stabilized silicides: Expanding the B20 single-phase region from mono-silicide to high-entropy silicide    Sang Jun Kim, Kook Noh Yoon, Won-Seok Ko, and Eun Soo Park APL Materials 10, 121105 (2022) Read the article → Eigenvalues of a periodic Schrödinger operator perturbed by a fast decaying potential    Oleg Safronov J. Math. Phys. 63, 121506 (2022) Read the article → Dynamics of an inelastic tagged particle under strong confinement  P. Maynar, M. I. García de Soria, and J. J. Brey Physics of Fluids 34, 123321 (2022) Read the article → Molecular dynamics study of liquid–vapor transition in underwater electrical wire explosion  Zhigang Liu, Cong Xu, Yangyang Fu, Peng Wang, Xiaobing Zou, and Xinxin Wang Physics of Plasmas 29, 123503 (2022) Read the article → Rank one perturbations supported by hybrid geometries and their deformations  Fatih Erman, Sema Seymen, and O. Teoman Turgut J. Math. Phys. 63, 123505 (2022) Read the article → An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals    Yong Han AIP Advances 12, 125009 (2022) Read the article → Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study    Mohammad Tanvir Ahmed, Shariful Islam, and Farid Ahmed AIP Advances 12, 125110 (2022) Read the article → Suppressing the filament formation by aluminum doping in anatase titanium oxide      Chih-Hung Chung, Chiung-Yuan Lin, Tsung-Fu Yang, Hsin-Hui Huang, Tuo-Hung Hou, and Blanka Magyari-Köpe AIP Advances 12, 125212 (2022) Read the article → Transport properties of aqueous solution of γ-aminobutyric acid    Shyam P. Khanal, Rajendra P. Koirala, Esha Mishra, and Narayan P. Adhikari AIP Advances 12, 125213 (2022) Read the article → Understanding effect of distortions and vacancies in wurtzite AlScN ferroelectric memory materials: Vacancy-induced multiple defect state types and relaxation dependence in transition energy levels    Qiang Wang, Shao-Xiang Go, Chen Liu, Minghua Li, Yao Zhu, Lunna Li, Tae Hoon Lee, and Desmond K. Loke AIP Advances 12, 125303 (2022) Read the article → The effective spin-splitting manipulation of monolayer WSe2 and Janus WSSe on SrIrO3(111) surface: A DFT study    Yiyao Song, Bingjun Shi, Peng Lv, Dongwei Ma, Weifeng Zhang, and Yu Jia AIP Advances 12, 125308 (2022) Read the article → A transferrable range-separated force field for water: Combining the power of both physically-motivated models and machine learning techniques  Lan Yang, Jichen Li, Feiyang Chen, and Kuang Yu J. Chem. Phys. 157, 214108 (2022) Read the article → Reliable emulation of complex functionals by active learning with error control  Xinyi Fang, Mengyang Gu, and Jianzhong Wu J. Chem. Phys. 157, 214109 (2022) Read the article → Mass-zero constrained dynamics for simulations based on orbital-free density functional theory    A. Coretti, T. Baird, R. Vuilleumier, and S. Bonella J. Chem. Phys. 157, 214110 (2022) Read the article → Efficient exploration of complex free energy landscapes by stepwise multi-subphase space metadynamics  Ye-Guang Fang, Xiaojiao Li, Yurui Gao, Yan-Hong Cui, Joseph S. Francisco, Chongqin Zhu, and Wei-Hai Fang J. Chem. Phys. 157, 214111 (2022) Read the article → Quantum embedding of multi-orbital fragments using the block-Householder transformation  Saad Yalouz, Sajanthan Sekaran, Emmanuel Fromager, and Matthieu Saubanère J. Chem. Phys. 157, 214112 (2022) Read the article → Gaussian-based quasiparticle self-consistent GW for periodic systems  Jincheng Lei, and Tianyu Zhu J. Chem. Phys. 157, 214114 (2022) Read the article → Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules  Yanyong Wang, and Xinguo Ren J. Chem. Phys. 157, 214115 (2022) Read the article → How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes  Genís Lleopart, Miquel Lopez-Suarez, Ibério de P. R. Moreira, and Stefan T. Bromley J. Chem. Phys. 157, 214704 (2022) Read the article → GPU-accelerated approximate kernel method for quantum machine learning    Nicholas J. Browning, Felix A. Faber, and O. Anatole von Lilienfeld J. Chem. Phys. 157, 214801 (2022) Read the article → Electron effective masses of ScxAl1−xN and AlxGa1−xN from first-principles calculations of unfolded band structure    Luigi Balestra, Elena Gnani, and Susanna Reggiani Journal of Applied Physics 132, 215108 (2022) Read the article → Spin transition materials: Molecular and solid-state  Kamel Boukheddaden, Seiji Miyashita, and Smail Triki Journal of Applied Physics 132, 220402 (2022) Read the article → Perovskite quantum dots: Synthesis, applications, prospects, and challenges  Jifan Zou, Mengkai Li, Xiaoyu Zhang, and Weitao Zheng Journal of Applied Physics 132, 220901 (2022) Read the article → Revealing the synergy between zinc and aluminum in Cu/ZnO/Al2O3 industrial catalyst    Yangyang Xu, Zhibin Dai, Yanyan Ding, and Lixin Zhang J. Chem. Phys. 157, 221101 (2022) Read the article → Step pinning and hillock formation in (Al,Ga)N films on native AlN substrates  T. Schulz, S.-H. Yoo, L. Lymperakis, C. Richter, E. Zatterin, A. Lachowski, C. Hartmann, H. M. Foronda, C. Brandl, H. J. Lugauer, M. P. Hoffmann, and M. Albrecht Journal of Applied Physics 132, 223102 (2022) Read the article → Construction of high performance nanocomposites based on a shape anisotropic soft phase: A micromagnetic simulation study  Yuan Teng, Yuqing Li, Ming Yue, Jinjin Wang, Manying Liu, Weiqiang Liu, Dongtao Zhang, Qingmei Lu, Qiong Wu, Hongguo Zhang, and Zhi Yang Journal of Applied Physics 132, 223905 (2022) Read the article → Interplay of spin, phonon, and lattice degrees in a hole-doped double perovskite: Observation of spin–phonon coupling and magnetostriction effect  Arkadeb Pal, Khyati Anand, Neha Patel, Amitabh Das, Surajit Ghosh, Peter Tsung-Wen Yen, Shin-Ming Huang, R. K. Singh, H. D. Yang, A. K. Ghosh, and Sandip Chatterjee Journal of Applied Physics 132, 223906 (2022) Read the article → Special quasirandom structures description of the local structure of disordered Bi0.5K0.5TiO3  Bo Jiang, De-Ye Lin, Xin Wang, Sverre M. Selbach, and Katharine Page Journal of Applied Physics 132, 224101 (2022) Read the article → The optimal tuning of electronic structure, magnetic, and optical properties of (Fe, V + VO/VSn) co-doped SnO2 via first-principles calculations  Yu Gao, Jianhong He, and Huazhong Guo J. Chem. Phys. 157, 224102 (2022) Read the article → Assessing transition rates as functions of environmental variables  Luca Donati, and Marcus Weber J. Chem. Phys. 157, 224103 (2022) Read the article → Minimal model of excited-state symmetry breaking in symmetric dimers and covalently linked dyads  Ivan F. Antipov, and Anatoly I. Ivanov J. Chem. Phys. 157, 224104 (2022) Read the article → A truncated Davidson method for the efficient "chemically accurate" calculation of full configuration interaction wavefunctions without any large matrix diagonalization  Stephen J. Cotton J. Chem. Phys. 157, 224105 (2022) Read the article → Electromechanical grain boundary model with formation mechanism in polycrystalline ferroelectrics  Xuhui Lou, Xu Hou, Yujun Chen, Jianxiang Wang, Shengyou Yang, Haidong Fan, Jie Wang, and Xiaobao Tian Journal of Applied Physics 132, 224105 (2022) Read the article → Realizability of iso-g2 processes via effective pair interactions  Haina Wang, Frank H. Stillinger, and Salvatore Torquato J. Chem. Phys. 157, 224106 (2022) Read the article → Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering    Peter Vester, Katharina Kubicek, Roberto Alonso-Mori, Tadesse Assefa, Elisa Biasin, Morten Christensen, Asmus O. Dohn, Tim B. van Driel, Andreas Galler, Wojciech Gawelda, Tobias C. B. Harlang, Niels E. Henriksen, Kasper S. Kjær, Thomas S. Kuhlman, Zoltán Németh, Zhangatay Nurekeyev, Mátyás Pápai, Jochen Rittman, György Vankó, Hasan Yavas, Diana B. Zederkof, Uwe Bergmann, Martin M. Nielsen, Klaus B. Møller, Kristoffer Haldrup, and Christian Bressler J. Chem. Phys. 157, 224201 (2022) Read the article → Insights into nonvolatile resistive switching in monolayer hexagonal boron nitride  Sanchali Mitra, and Santanu Mahapatra Journal of Applied Physics 132, 224302 (2022) Read the article → Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory  Rudraditya Sarkar, Marie-Catherine Heitz, and Martial Boggio-Pasqua J. Chem. Phys. 157, 224303 (2022) Read the article → Semi-Dirac and Dirac-node-arc phases in a (112) oriented Cd3As2 film  Genhua Liu, and Xuan Lei Journal of Applied Physics 132, 224304 (2022) Read the article → Symmetry-enforced planar nodal chain phonons in non-symmorphic materials  Hong-Ao Yang, Hao-Yu Wei, and Bing-Yang Cao Journal of Applied Physics 132, 224401 (2022) Read the article → Nb-doped La0.6Sr0.4FeO3−δ as an electrolyte for intermediate-temperature solid oxide fuel cells  Liwen Zuo, Cong Jiang, Yu Liu, Dan Zheng, Kang Yuan, Hao Wang, and Baoyuan Wang J. Chem. Phys. 157, 224701 (2022) Read the article → Superoxide intermediate in the oxygen reduction on a zinc hydroxide model corrosion product  Simantini Nayak, P. Ulrich Biedermann, and Andreas Erbe J. Chem. Phys. 157, 224702 (2022) Read the article → Acidity and metal complexation of edge surface of birnessite-type MnO2: Insight from first principles simulations    Yingchun Zhang, Xiandong Liu, and Xiancai Lu J. Chem. Phys. 157, 224703 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2022 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. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.