Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2022 Quantum Chemistry MY SETTINGS > Role of dose optimization in Ru atomic layer deposition for low resistivity films    Victor Wang, Michael Breeden, Nickolas Ashburn, Matthew Bergschneider, Jacob Spiegelman, Harsono Simka, Kyeongjae Cho, and Andrew C. Kummel Journal of Vacuum Science & Technology B 41, 012201 (2023) Read the article → Numerical ellipsometry: A method for selecting a single β-gallium oxide monoclinic crystal orientation able to determine the complete permittivity tensor  F. K. Urban, D. Barton, and M. Schubert Journal of Vacuum Science & Technology A 41, 013402 (2023) Read the article → The preliminary study between I131-rutin and Tc99m-rutin with AKR1C3 protein using computational molecular docking as radiopharmaceutical candidate  Ayu Nurul Mausufi, Dila Dilalah, Tri Reksa Saputra, Edi Wahyu Sri Mulyono, Badra Sanditya Rattyananda, and Yanuar Setiadi AIP Conference Proceedings 2645, 030014 (2022) Read the article → Insights into the cell fate decision-making processes from chromosome structural reorganizations    Xiakun Chu, and Jin Wang Biophysics Rev. 3, 041402 (2022) Read the article → The effect of multiwall carbon nanotube on the physical properties of polystyrene nanofibers using electrospinning technique  Ahmed Amer Flayeh, and Hanaa J. Kadhim AIP Conference Proceedings 2415, 060006 (2022) Read the article → The superiority and perspectives in single-atom site and multi-atom site catalysts for energy conversion      Qizheng An, Chenyu Yang, Yanzhi Xu, Feifan Yu, Jingjing Jiang, Chen Gong, Baojie Li, Jing Zhang, and Qinghua Liu APL Materials 10, 120901 (2022) Read the article → A review of Girsanov reweighting and of square root approximation for building molecular Markov state models  Luca Donati, Marcus Weber, and Bettina G. Keller J. Math. Phys. 63, 123306 (2022) Read the article → Improvements to collisional ionization models for particle-in-cell codes  S. Morris, T. Goffrey, K. Bennett, and T. Arber Physics of Plasmas 29, 123907 (2022) Read the article → Acoustic reciprocity in the spherical harmonic domain: A formulation for directional sources and receivers    Zeyu Xu, Adrian Herzog, Alexander Lodermeyer, Emanuël A. P. Habets, and Albert G. Prinn JASA Express Letters 2, 124801 (2022) Read the article → Studying the micromechanism of water injection to suppress coal and gas protrusion    Jiayun Lun, Haoliang Han, Xinliang Fang, Junling Ding, and Nan Jia AIP Advances 12, 125014 (2022) Read the article → Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning    Stefan Heinen, Guido Falk von Rudorff, and O. Anatole von Lilienfeld J. Chem. Phys. 157, 221102 (2022) Read the article → Compositional dependence of anisotropic magnetoresistance effects in Weyl semimetal Co2MnAl Heusler alloy epitaxial thin films  T. Sato, S. Kokado, H. Shinya, M. Tsujikawa, A. Miura, S. Kosaka, T. Ogawa, M. Shirai, and M. Tsunoda Journal of Applied Physics 132, 223907 (2022) Read the article → On the practical truncation tier of fermionic hierarchical equations of motion  Xu Ding, Daochi Zhang, Lyuzhou Ye, Xiao Zheng, and YiJing Yan J. Chem. Phys. 157, 224107 (2022) Read the article → On the theory of the spin I = 1/2 double quantum NMR: Effects of spins spatial displacements between RF pulses  I. V. Brekotkin, N. F. Fatkullin, K. Lindt, C. Mattea, and S. Stapf J. Chem. Phys. 157, 224108 (2022) Read the article → Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations  Saikiran Kotaru, Pavel Pokhilko, and Anna I. Krylov J. Chem. Phys. 157, 224110 (2022) Read the article → A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity  Seiji Yoshikawa, Ryuhei Sato, Ryosuke Akashi, Synge Todo, and Shinji Tsuneyuki J. Chem. Phys. 157, 224112 (2022) Read the article → Typical at glance but interesting when analyzed in detail: A story of Tris hydration    V. Agieienko, V. Neklyudov, and R. Buchner J. Chem. Phys. 157, 224204 (2022) Read the article → Gas phase anion: Electronic stabilization by opening of the benzene ring    Andriy Pysanenko, Ivo S. Vinklárek, Juraj Fedor, Michal Fárník, Stefan Bergmeister, Vojtech Kostal, Tatiana Nemirovich, and Pavel Jungwirth J. Chem. Phys. 157, 224306 (2022) Read the article → Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations  Juncheng Guo, Guillaume Galliero, and Romain Vermorel J. Chem. Phys. 157, 224704 (2022) Read the article → Interfacial microstructure of neutral and charged polymer brushes: A density functional theory study  Leying Qing, and Jian Jiang J. Chem. Phys. 157, 224904 (2022) Read the article → Molecular dynamics simulation of cancer cell membrane perforated by shockwave induced bubble collapse  Nguyen Hoang Linh, Viet Hoang Man, Mai Suan Li, Junmei Wang, Philippe Derreumaux, Thi Ly Mai, and Phuong H. Nguyen J. Chem. Phys. 157, 225102 (2022) Read the article → Disruption of electrostatic contacts in the HNH nuclease from a thermophilic Cas9 rewires allosteric motions and enhances high-temperature DNA cleavage  Helen B. Belato, Carmelissa Norbrun, Jinping Luo, Chinmai Pindi, Souvik Sinha, Alexandra M. D'Ordine, Gerwald Jogl, Giulia Palermo, and George P. Lisi J. Chem. Phys. 157, 225103 (2022) Read the article → Charge-density based evaluation and prediction of stacking fault energies in Ni alloys from DFT and machine learning  Gaurav Arora, Anus Manzoor, and Dilpuneet S. Aidhy Journal of Applied Physics 132, 225104 (2022) Read the article → Effective self-healing behavior of nanocrystalline-amorphous laminated alloy under irradiation  Peng-wei Wang, Hai-yan Jing, Ming-fei Li, Babafemi Malomo, and Liang Yang Journal of Applied Physics 132, 225105 (2022) Read the article → Temperature dependence of germanium vacancy centers in high-quality diamond after 300 keV ion implantation  Ruozheng Wang, Liang Wang, Bo Peng, Jiao Fu, Chenyang Huangfu, Hao Bai, Yufei Zhang, Cui Yu, Kaiyue Wang, and Hong-Xing Wang Journal of Applied Physics 132, 225703 (2022) Read the article → Surface-limited deuterium uptake of Ru films under plasma exposure    S. C. Wang, E. Zoethout, M. van Kampen, and T. W. Morgan Journal of Applied Physics 132, 225903 (2022) Read the article → Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method  Dmitri G. Fedorov J. Chem. Phys. 157, 231001 (2022) Read the article → Connections between many-body perturbation and coupled-cluster theories    Raúl Quintero-Monsebaiz, Enzo Monino, Antoine Marie, and Pierre-François Loos J. Chem. Phys. 157, 231102 (2022) Read the article → A smooth basis for atomistic machine learning    Filippo Bigi, Kevin K. Huguenin-Dumittan, Michele Ceriotti, and David E. Manolopoulos J. Chem. Phys. 157, 234101 (2022) Read the article → Origin of anisotropic magnetoresistance tunable with electric field in / multiferroic interfaces  Shunsuke Tsuna, Rafael Costa-Amaral, and Yoshihiro Gohda Journal of Applied Physics 132, 234101 (2022) Read the article → Density-functional theory vs density-functional fits: The best of both    Axel D. Becke J. Chem. Phys. 157, 234102 (2022) Read the article → Quasiclassical approaches to the generalized quantum master equation    Graziano Amati, Maximilian A. C. Saller, Aaron Kelly, and Jeremy O. Richardson J. Chem. Phys. 157, 234103 (2022) Read the article → Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition  Mads Greisen Højlund, Andreas Buchgraitz Jensen, Alberto Zoccante, and Ove Christiansen J. Chem. Phys. 157, 234104 (2022) Read the article → Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations  Martin Tschöpe, and Guntram Rauhut J. Chem. Phys. 157, 234105 (2022) Read the article → Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes  Andreas Hesselmann, Hans-Joachim Werner, and Peter J. Knowles J. Chem. Phys. 157, 234106 (2022) Read the article → Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces    Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato J. Chem. Phys. 157, 234107 (2022) Read the article → First-principles superadiabatic theory for the dynamics of inhomogeneous fluids    S. M. Tschopp, and J. M. Brader J. Chem. Phys. 157, 234108 (2022) Read the article → Atomically precise binding conformations of adenine and its variants on gold using single molecule conductance signatures    Xiaoyun Pan, Cheng Qian, Amber Chow, Lu Wang, and Maria Kamenetska J. Chem. Phys. 157, 234201 (2022) Read the article → Effect of electron–electron interaction on magnitude of quantum oscillations of dissipative resistance in magnetic fields  Sara Abedi, Sergey Vitkalov, A. A. Bykov, and A. K. Bakarov Journal of Applied Physics 132, 234302 (2022) Read the article → Excited-state resonance Raman spectroscopy probes the sequential two-photon excitation mechanism of a photochromic molecular switch  Kristen H. Burns, Timothy J. Quincy, and Christopher G. Elles J. Chem. Phys. 157, 234302 (2022) Read the article → Electronic and magnetic structure of ultrathin Co9Se8 nanosheets and Co9Se8 bulk from density functional theory calculations  Heleen van Gog Journal of Applied Physics 132, 234303 (2022) Read the article → Electronic, vibrational, and rotational analysis of 1,2-benzanthracene by high-resolution spectroscopy referenced to an optical frequency comb  Toshiharu Katori, Sachi Kunishige, Masaaki Baba, Naofumi Nakayama, Takayoshi Ishimoto, Akiko Nishiyama, Sho Yamasaki, and Masatoshi Misono J. Chem. Phys. 157, 234303 (2022) Read the article → Water activation and splitting by single anionic iridium atoms  Zhaoguo Zhu, Gaoxiang Liu, Sandra M. Ciborowski, Yulu Cao, Rachel M. Harris, and Kit H. Bowen J. Chem. Phys. 157, 234304 (2022) Read the article → New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations    Ling Qin, Xingtai Mao, Yifei Cui, Jiuwen Bao, Gaurav Sant, Tiefeng Chen, Peng Zhang, Xiaojian Gao, and Mathieu Bauchy J. Chem. Phys. 157, 234501 (2022) Read the article → Research on novel quantum phenomena of transition metal-doped ZrO2 nanosheets  Min Wang, Hui Li, Jie Ren, Jia Liu, Yunliang Yue, and Tiege Zhou J. Chem. Phys. 157, 234701 (2022) Read the article → Influence of pressure-induced formation of dihydrogen bonds on lattice parameters, volume, and vibrational modes of ammonia borane  Satoshi Nakano, Hiroshi Fujihisa, Hiroshi Yamawaki, and Takumi Kikegawa J. Chem. Phys. 157, 234702 (2022) Read the article → A new mechanism of the interfacial water film dominating low ice friction  Yang Zhao, Yang Wu, Luyao Bao, Feng Zhou, and Weimin Liu J. Chem. Phys. 157, 234703 (2022) Read the article → Interfacial properties of the hexane + carbon dioxide + water system in the presence of hydrophilic silica    Yafan Yang, Mohd Fuad Anwari Che Ruslan, Arun Kumar Narayanan Nair, Rui Qiao, and Shuyu Sun J. Chem. Phys. 157, 234704 (2022) Read the article → In-plane and interlayer mechanical behaviors of diamane superlattice generated in twisted bilayer graphene  Siyu Liu, Yan Chen, and Yilun Liu Journal of Applied Physics 132, 235104 (2022) Read the article → Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations  Ian Geiger, Jian Luo, Enrique J. Lavernia, Penghui Cao, Diran Apelian, and Timothy J. Rupert Journal of Applied Physics 132, 235301 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2022 AIP Publishing. 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