Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert April 2021 Quantum Chemistry My Settings Hydride ion-conducting mechanism on two-dimensional layer of La2LiHO3 perovskite  Taku Onishi AIP Conference Proceedings 2343, 020002 (2021) Read the article → Energetics of (H2O)20 isomers by means of F12 canonical and localized coupled cluster methods  Nitai Sylvetsky, and Jan M. L. Martin AIP Conference Proceedings 2343, 020003 (2021) Read the article → Interaction energy analysis based on canonical Kohn-Sham molecular orbitals calculation of protein  Toshiyuki Hirano, and Fumitoshi Sato AIP Conference Proceedings 2343, 020007 (2021) Read the article → Theoretical study of the effect of the electron withdrawn basis on the deprotonation reaction  Akinori Fukushima AIP Conference Proceedings 2343, 020008 (2021) Read the article → Relationship between nanovoid formation and stress change during deformation of epoxy resin  Naoyuki Shoji, and Takefumi Yamashita AIP Conference Proceedings 2343, 020009 (2021) Read the article → Simulation of cell budding and binary fission: A preliminary study using molecular dynamics and agent-based model  S. Viridi, A. D. Mauluda, S. H. Pratama, and Suprijadi AIP Conference Proceedings 2346, 020010 (2021) Read the article → Singular spectrum transformation for detecting molecular motion mode change of protein systems  Takefumi Yamashita, and Naoyuki Shoji AIP Conference Proceedings 2343, 020010 (2021) Read the article → Band alignment modulation of atomic layer deposition-prepared Al2O3/β-Ga2O3 heterojunction interface by deposition temperature  Shun Zhou, Hao Liu, Linpeng Dong, Weiguo Liu, Shigeng Song, and Wenjun Liu Journal of Vacuum Science & Technology A 39, 030403 (2021) Read the article → Electronic structure and field emission characteristics of a new kind of BeO nanotubes: A first-principles study  Shunfu Xu, Weihui Liu, Ziliang Zhu, Chun Li, and Guang Yuan Journal of Vacuum Science & Technology B 39, 030601 (2021) Read the article → Crystal–melt interface kinetic behaviors of iron    Lingkang Wu, Yiying Zhu, Hao Wang, and Mo Li AIP Advances 11, 035241 (2021) Read the article → Nonlinear saturation of thermal instabilities    F. J. Beron-Vera Physics of Fluids 33, 036608 (2021) Read the article → Epitaxial ferroelectric oxides on silicon with perspectives for future device applications    Matjaž Spreitzer, Dejan Klement, Tjaša Parkelj Potočnik, Urška Trstenjak, Zoran Jovanović, Minh Duc Nguyen, Huiyu Yuan, Johan Evert ten Elshof, Evert Houwman, Gertjan Koster, Guus Rijnders, Jean Fompeyrine, Lior Kornblum, David P. Fenning, Yunting Liang, Wen-Yi Tong, and Philippe Ghosez APL Materials 9, 040701 (2021) Read the article → Cantilever magnetoelectric PZT/Tb–Fe–Co resonators for magnetic sensing applications    N. T. Ngoc, G. Agnus, S. Matzen, T. Maroutian, D. T. Huong Giang, and P. Lecoeur APL Materials 9, 041103 (2021) Read the article → Doping-less tunnel field-effect transistors by compact Si drain frame/Si0.6Ge0.4-channel/Ge source    Byoung-Seok Lee, Min-Won Kim, Ji-Hun Kim, Sang-Dong Yoo, Tae-Hun Shim, Jin-Pyo Hong, and Jea-Gun Park AIP Advances 11, 045007 (2021) Read the article → Molecular dynamics simulation on spreading of mixture nanodroplets on a smooth and homogeneous surface      Jiawei Di, Zhen Yang, and Yuanyuan Duan AIP Advances 11, 045104 (2021) Read the article → Structural, elastic, electronic, and anisotropic properties of Pbca-SiC and Pbcn-SiC    Linchun Kong, Changchun Chai, Yanxing Song, Wei Zhang, Zheren Zhang, and Yintang Yang AIP Advances 11, 045107 (2021) Read the article → A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth    Georg Daniel Förster, Thomas D. Swinburne, Hua Jiang, Esko Kauppinen, and Christophe Bichara AIP Advances 11, 045306 (2021) Read the article → 3D dose reconstruction of 6 MV medical linear accelerator based on modified ray tracing algorithm: A preliminary result  A. Azzi, S. A. Pawiro, and T. Mart AIP Conference Proceedings 2346, 050001 (2021) Read the article → Effects of water removal on the structure and spin-crossover in an anilato-based compound  Samia Benmansour, Patricia Gómez-Claramunt, and Carlos J. Gómez-García Journal of Applied Physics 129, 123904 (2021) Read the article → 1D spin-crossover molecular chain with degenerate states  A. Gudyma, and Iu. Gudyma Journal of Applied Physics 129, 123905 (2021) Read the article → BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks  Fabian Berressem, and Arash Nikoubashman J. Chem. Phys. 154, 124123 (2021) Read the article → Non-adiabatic Matsubara dynamics and non-adiabatic ring-polymer molecular dynamics  Sutirtha N. Chowdhury, and Pengfei Huo J. Chem. Phys. 154, 124124 (2021) Read the article → Transition density matrices of Richardson–Gaudin states  Paul A. Johnson, Hubert Fortin, Samuel Cloutier, and Charles-Émile Fecteau J. Chem. Phys. 154, 124125 (2021) Read the article → Computational approaches to efficient generation of the stationary state for incoherent light excitation  Ignacio Loaiza, Artur F. Izmaylov, and Paul Brumer J. Chem. Phys. 154, 124126 (2021) Read the article → Improved algorithm for the direct dynamics variational multi-configurational Gaussian method  Georgia Christopoulou, Antonia Freibert, and Graham A. Worth J. Chem. Phys. 154, 124127 (2021) Read the article → Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c  Youssef El Khoury, Guillaume Le Breton, Ana. V. Cunha, Thomas L. C. Jansen, Luuk J. G. W. van Wilderen, and Jens Bredenbeck J. Chem. Phys. 154, 124201 (2021) Read the article → Using isotopologues to probe the potential energy surface of reactions of  James Greenberg, Philipp C. Schmid, James H. Thorpe, Thanh L. Nguyen, Katherine J. Catani, Olivia A. Krohn, Mikhail I. Miller, John F. Stanton, and H. J. Lewandowski J. Chem. Phys. 154, 124310 (2021) Read the article → Photoisomerization dynamics of spiropyran: A surface-hopping investigation  Giovanni Granucci, and Giancarlo Padula J. Chem. Phys. 154, 124312 (2021) Read the article → Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents  L. M. Hunnisett, P. F. Kelly, S. Bleay, F. Plasser, R. King, B. McMurchie, and P. Goddard J. Chem. Phys. 154, 124313 (2021) Read the article → Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations      P. Cats, R. Evans, A. Härtel, and R. van Roij J. Chem. Phys. 154, 124504 (2021) Read the article → Propagation and attenuation of Rayleigh and pseudo surface waves in viscoelastic metamaterials  Runcheng Cai, Yabin Jin, Timon Rabczuk, Xiaoying Zhuang, and Bahram Djafari-Rouhani Journal of Applied Physics 129, 124903 (2021) Read the article → Generalized Rotne–Prager–Yamakawa approximation for Brownian dynamics in shear flow in bounded, unbounded, and periodic domains  Bogdan Cichocki, Piotr Szymczak, and Paweł J. Żuk J. Chem. Phys. 154, 124905 (2021) Read the article → Piezoelectricity of Janus Sb2Se2Te monolayers: A first-principles study  Jian Qiu, Hui Li, Xianping Chen, Bao Zhu, Haojie Guo, Fusheng Zhang, Zhaogui Ding, Lei Lang, Jiabing Yu, and Jiading Bao Journal of Applied Physics 129, 125109 (2021) Read the article → First-principles investigation on the photovoltaic properties of lead free earth abundant (CH3NH3)2SnI6 perovskite  Peng Xu, and Fuxiang Liu Journal of Applied Physics 129, 125701 (2021) Read the article → Molecular simulations of dopamine in a lipid bilayer  Grigorios Megariotis, Nikolaos A. Romanos, and Doros N. Theodorou AIP Conference Proceedings 2343, 130007 (2021) Read the article → Coarse-grained simulations of bidisperse polymer melts  Nikolaos Evangelou, Grigorios Megariotis, Aristotelis P. Sgouros, Georgios G. Vogiatzis, Nikolaos A. Romanos, and Doros N. Theodorou AIP Conference Proceedings 2343, 130008 (2021) Read the article → Spin contamination in MP2 and CC2, a surprising issue  Marios-Petros Kitsaras, and Stella Stopkowicz J. Chem. Phys. 154, 131101 (2021) Read the article → Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions  Tzu-Yao Hsu, and Guillaume Jeanmairet J. Chem. Phys. 154, 131102 (2021) Read the article → Zinc gallate spinel dielectric function, band-to-band transitions, and Γ-point effective mass parameters  Matthew Hilfiker, Megan Stokey, Rafał Korlacki, Ufuk Kilic, Zbigniew Galazka, Klaus Irmscher, Stefan Zollner, and Mathias Schubert Appl. Phys. Lett. 118, 132102 (2021) Read the article → Controlling avalanche soliton nucleation in a chiral soliton lattice on a monoaxial chiral magnet CrNb3S6 by dynamic strain    M. Ohkuma, M. Mito, Y. Kousaka, J. Akimitsu, J. Kishine, and K. Inoue Appl. Phys. Lett. 118, 132404 (2021) Read the article → Spin-torque switching mechanisms of perpendicular magnetic tunnel junction nanopillars    J. Beik Mohammadi, and A. D. Kent Appl. Phys. Lett. 118, 132407 (2021) Read the article → Evidence of surface and bulk magnetic ordering in Fe and Mn doped Bi2(SeS)3 topological insulator  Mahima Singh, Shiv Kumar, Mohd Alam, Vinod K. Gangwar, Labanya Ghosh, Debarati Pal, Rahul Singh, P. Shahi, P. Chaudhary, Kenya Shimada, and Sandip Chatterjee Appl. Phys. Lett. 118, 132409 (2021) Read the article → Impact of trace amounts of interfacial oxidation on the spin–orbit torque in the Co/Pt heterostructures  Xiaoyu Feng, Jiguang Yao, Yongwei Cui, Peng Zhang, Qiaoning Bai, Li Xi, Jiangwei Cao, Desheng Xue, and Xiaolong Fan Appl. Phys. Lett. 118, 132410 (2021) Read the article → Prediction of massless Dirac fermions in a carbon nitride covalent network  Jiangming Cao, Zhi-Quan Huang, Gennevieve Macam, Yifan Gao, Naga Venkateswara Rao Nulakani, Xun Ge, Xiang Ye, Feng-Chuan Chuang, and Li Huang Appl. Phys. Lett. 118, 133104 (2021) Read the article → Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory  Brett Scheiner, and Tae Jun Yoon J. Chem. Phys. 154, 134101 (2021) Read the article → A critical analysis of least-squares tensor hypercontraction applied to MP3  Devin A. Matthews J. Chem. Phys. 154, 134102 (2021) Read the article → Accurate singlet–triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation  Jan-Niklas Boyn, and David A. Mazziotti J. Chem. Phys. 154, 134103 (2021) Read the article → Reweighting non-equilibrium steady-state dynamics along collective variables  Marius Bause, and Tristan Bereau J. Chem. Phys. 154, 134105 (2021) Read the article → Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers    Katarzyna Madajczyk, Piotr S. Żuchowski, Filip Brzȩk, Łukasz Rajchel, Dariusz Kȩdziera, Marcin Modrzejewski, and Michał Hapka J. Chem. Phys. 154, 134106 (2021) Read the article → An electrostatic energy-based charge model for molecular dynamics simulation  Xianwei Wang, Jinhua Yan, Hang Zhang, Zhousu Xu, and John Z. H. Zhang J. Chem. Phys. 154, 134107 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 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. 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