Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert February 2022 Quantum Chemistry My Settings Effective nonfrustrated model of the antiferromagnetic spin-1/2 ladder  A. A. Kryvchikov Low Temperature Physics 48, 200 (2022) Read the article → Hybrid shield for microwave single-photon counter based on a flux qubit  V. Yu. Lyakhno, O. G. Turutanov, A. P. Boichenko, A. P. Shapovalov, A. A. Kalenyuk, and V. I. Shnyrkov Low Temperature Physics 48, 228 (2022) Read the article → Benchmarking contact quality in N-type organic thin film transistors through an improved virtual-source emission-diffusion model      Nicholas J. Dallaire, Samantha Brixi, Martin Claus, Stefan Blawid, and Benoît H. Lessard Applied Physics Reviews 9, 011418 (2022) Read the article → Optimization of the variational quantum eigensolver for quantum chemistry applications    R. J. P. T. de Keijzer, V. E. Colussi, B. Škorić, and S. J. J. M. F. Kokkelmans AVS Quantum Sci. 4, 013803 (2022) Read the article → In-plasma photo-assisted etching of Si with chlorine aided by an external vacuum ultraviolet source    Linfeng Du, Demetre J. Economou, and Vincent M. Donnelly Journal of Vacuum Science & Technology B 40, 022207 (2022) Read the article → Partial densities of states from x-ray absorption and Auger electron spectroscopy: Use of core-hole memory  Eric L. Shirley, C. Weiland, and J. C. Woicik Journal of Vacuum Science & Technology A 40, 023410 (2022) Read the article → Effects of annealing on the micro-internal stress induced by interstitial defects in aluminum crystal by molecular dynamics simulations    Wen Yang, and Yunxin Wu AIP Advances 12, 025226 (2022) Read the article → Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI3    Zeeshan Muhammad, Peitao Liu, Rashid Ahmad, Saeid Jalali-Asadabadi, Cesare Franchini, and Iftikhar Ahmad AIP Advances 12, 025330 (2022) Read the article → Virtual source emission model leads to improved organic thin film transistor  Better fit to real-world data of organic semiconductor devices finds a managanese interlayer boosts transistor performance. Adam Liebendorfer Scilight 2022, 081105 (2022) Read the article → Hot electron relaxation and energy loss rate in silicon: Temperature dependence and main scattering channels  R. Sen, N. Vast, and J. Sjakste Appl. Phys. Lett. 120, 082101 (2022) Read the article → Rock salt-type HoO epitaxial thin film as a heavy rare-earth monoxide ferromagnetic semiconductor with a Curie temperature above 130 K  Tahta Amrillah, Daichi Oka, Hirokazu Shimizu, Satoshi Sasaki, Daichi Saito, Kenichi Kaminaga, and Tomoteru Fukumura Appl. Phys. Lett. 120, 082403 (2022) Read the article → Interlayer Coulomb interaction in twisted bilayer graphene nanofragments characterized by the vibrational mode of Gr+ band  Yirui Lu, Lei Yan, Shafqat Hussain, Mengtao Sun, Zhenglong Zhang, and Hairong Zheng Appl. Phys. Lett. 120, 083103 (2022) Read the article → In-plane magnetization and electronic structures in BiFeO3/graphene superlattice  Chen Chen, Junjie Zeng, Yafei Ren, Le Fang, Yabei Wu, Peihong Zhang, Tao Hu, Jian Wang, Zhenhua Qiao, and Wei Ren Appl. Phys. Lett. 120, 084002 (2022) Read the article → Rotation induced symmetry change of friction coefficient of water on graphene/h-BN heterostructures  Huimin Zhu, Wei Zhang, Chao Ye, Jiaqi Shi, and Wenxi Lu Appl. Phys. Lett. 120, 084103 (2022) Read the article → Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability    Thijs Stuyver, and Connor W. Coley J. Chem. Phys. 156, 084104 (2022) Read the article → Replica permutation with solute tempering for molecular dynamics simulation and its application to the dimerization of amyloid-β fragments  Daiki Fukuhara, Satoru G. Itoh, and Hisashi Okumura J. Chem. Phys. 156, 084109 (2022) Read the article → On the Breit interaction in an explicitly correlated variational Dirac–Coulomb framework  Dávid Ferenc, Péter Jeszenszki, and Edit Mátyus J. Chem. Phys. 156, 084110 (2022) Read the article → Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory  Raghavendra Meena, Guanna Li, and Michele Casula J. Chem. Phys. 156, 084112 (2022) Read the article → Tension between predicting accurate ground state correlation energies and excitation energies from adiabatic approximations in TDDFT  Lucas M. Everhart, Julio A. Derteano, and Jefferson E. Bates J. Chem. Phys. 156, 084116 (2022) Read the article → The effect of alkylation on the micro-solvation of ethers revealed by highly localized water librational motion  D. Mihrin, A. Voute, P. W. Jakobsen, K. L. Feilberg, and R. Wugt Larsen J. Chem. Phys. 156, 084305 (2022) Read the article → Oxygen NMR of high-density and low-density amorphous ice    Lars Hoffmann, Joachim Beerwerth, Mischa Adjei-Körner, Violeta Fuentes-Landete, Christina M. Tonauer, Thomas Loerting, and Roland Böhmer J. Chem. Phys. 156, 084503 (2022) Read the article → Hydrogen-bonding and nuclear quantum effects in clays    Pawan K. J. Kurapothula, Sam Shepherd, and David M. Wilkins J. Chem. Phys. 156, 084702 (2022) Read the article → DQC: A Python program package for differentiable quantum chemistry  Muhammad F. Kasim, Susi Lehtola, and Sam M. Vinko J. Chem. Phys. 156, 084801 (2022) Read the article → A β-NMR study of the depth, temperature, and molecular-weight dependence of secondary dynamics in polystyrene: Entropy–enthalpy compensation and dynamic gradients near the free surface  Iain McKenzie, Derek Fujimoto, Victoria L. Karner, Ruohong Li, W. Andrew MacFarlane, Ryan M. L. McFadden, Gerald D. Morris, Matthew R. Pearson, Adam N. Raegen, Monika Stachura, John O. Ticknor, and James A. Forrest J. Chem. Phys. 156, 084903 (2022) Read the article → Regulation of phase transition temperature and preparation for doping-VO2 smart thermal control films  Jialiang Wu, Liping Tong, Huifen Wang, Gang Liu, Xuecheng Fu, and Tongxiang Fan Journal of Applied Physics 131, 085101 (2022) Read the article → Electron localization in periodically strained graphene  Davide Giambastiani, Francesco Colangelo, Alessandro Tredicucci, Stefano Roddaro, and Alessandro Pitanti Journal of Applied Physics 131, 085103 (2022) Read the article → On the deformation and failure mechanisms of hydrogen alloyed metallic glasses  Y. Teng, Y. Song, S. J. Xie, and Z. D. Sha Journal of Applied Physics 131, 085104 (2022) Read the article → DFT investigation of physical properties and electronic structure of metastable cubic CrC partially substituted with transitional metals    R. L. Liu, D. Zhang, Y. Q. Tang, and D. Y. Li Journal of Applied Physics 131, 085108 (2022) Read the article → Unveiling the role of glassy nanodomains in strength and plasticity of crystal–glass nanocomposites via atomistic simulation  Kefu Gan, and Zhiming Li Journal of Applied Physics 131, 085109 (2022) Read the article → Erratum: "The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field" [J. Chem. Phys. 155, 144203 (2021)]  Paul Fehling, Kai Buckenmaier, Sergey A. Dobrynin, Denis A. Morozov, Yuliya F. Polienko, Yulia V. Khoroshunova, Yulia Borozdina, Philipp Mayer, Jörn Engelmann, Klaus Scheffler, Goran Angelovski, and Igor A. Kirilyuk J. Chem. Phys. 156, 089901 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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