Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 11 December 2021 Quantum Chemistry My Settings Time-delayed interactions on acoustically driven bubbly screens  Yuzhe Fan, Haisen Li, and Daniel Fuster The Journal of the Acoustical Society of America 150, 4219 (2021) Read the article → Thermodynamics and kinetics of H adsorption and intercalation for graphene on 6H-SiC(0001) from first-principles calculations    Yong Han, James W. Evans, and Michael C. Tringides Journal of Vacuum Science & Technology A 40, 012202 (2022) Read the article → Fundamental study on the selective etching of SiGe and Si in ClF3 gas for nanosheet gate-all-around transistor manufacturing: A first principle study    Yu-Hao Tsai, and Mingmei Wang Journal of Vacuum Science & Technology B 40, 013201 (2022) Read the article → Treatment of adsorption-induced strength enhancement in the Rebinder effect through the distribution of surface forces in a hetero-system  I. F. Golovnev, E. I. Golovneva, and V. M. Fomin AIP Conference Proceedings 2448, 020008 (2021) Read the article → A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design    Andrew J. Lew, and Markus J. Buehler Applied Physics Reviews 8, 041414 (2021) Read the article → Conduction channel configuration controlled digital and analog response in TiO2-based inorganic memristive artificial synapses    Firman Mangasa Simanjuntak, Chun-Ling Hsu, Thomas Abbey, Lung-Yu Chang, Sailesh Rajasekaran, Themis Prodromakis, and Tseung-Yuen Tseng APL Materials 9, 121103 (2021) Read the article → Density dependent local structures in InTe phase-change materials    Suyang Sun, Bo Zhang, Xudong Wang, and Wei Zhang APL Materials 9, 121105 (2021) Read the article → The nature of column boundaries in micro-structured silicon oxide nanolayers    K. Patel, J. Cottom, A. Mehonic, W. H. Ng, A. J. Kenyon, M. Bosman, and A. L. Shluger APL Materials 9, 121107 (2021) Read the article → Relativistic Maxwellian mixture model    Genta Ueno, and Seiji Zenitani Physics of Plasmas 28, 122106 (2021) Read the article → The absence of the Efimov effect in systems of one- and two-dimensional particles  Simon Barth, Andreas Bitter, and Semjon Vugalter J. Math. Phys. 62, 123502 (2021) Read the article → The role of epitaxial strain on the electronic and magnetic structure of La0.7Sr0.3MnO3/LaCoO3 bilayers      S. Das, S. Ghosh, R. G. Tanguturi, R. Medwal, S. Gupta, R. K. Dokala, R. S. Rawat, S. Das, and S. Thota AIP Advances 11, 125115 (2021) Read the article → Scale effects in the nanoscale heat transfer of molecular interfaces with different lattice orientations    Jaber Al Hossain, and BoHung Kim AIP Advances 11, 125311 (2021) Read the article → An efficient three-dimensional non-hydrostatic model for undular bores in open channels  Congfang Ai, Yuxiang Ma, Weiye Ding, Zhihua Xie, and Guohai Dong Physics of Fluids 33, 127111 (2021) Read the article → Recent advances in lattice thermal conductivity calculation using machine-learning interatomic potentials    Saeed Arabha, Zahra Shokri Aghbolagh, Khashayar Ghorbani, S. Milad Hatam-Lee, and Ali Rajabpour Journal of Applied Physics 130, 210903 (2021) Read the article → A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system  You Li, Jingmin Liu, Jiarui Li, Yu Zhai, Jitai Yang, Zexing Qu, and Hui Li J. Chem. Phys. 155, 214102 (2021) Read the article → Deformed explicitly correlated Gaussians  Matthew Beutel, Alexander Ahrens, Chenhang Huang, Yasuyuki Suzuki, and Kálmán Varga J. Chem. Phys. 155, 214103 (2021) Read the article → Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion  Katheryn A. Penrod, Maximiliano Aldo Burgess, Dooman Akbarian, Ismaila Dabo, W. H. Hunter Woodward, and Adri C. T. van Duin J. Chem. Phys. 155, 214104 (2021) Read the article → Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface  Shichen Lin, Daoling Peng, Weitao Yang, Feng Long Gu, and Zhenggang Lan J. Chem. Phys. 155, 214105 (2021) Read the article → Progress in deep Markov state modeling: Coarse graining and experimental data restraints  Andreas Mardt, and Frank Noé J. Chem. Phys. 155, 214106 (2021) Read the article → Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW  Olugbenga Adeniran, and Zhen-Fei Liu J. Chem. Phys. 155, 214702 (2021) Read the article → The rise and fall of branching: A slowing down mechanism in relaxing wormlike micellar networks  Marco Baiesi, Stefano Iubini, and Enzo Orlandini J. Chem. Phys. 155, 214905 (2021) Read the article → Thermal conductivity of single-walled carbon nanotubes under torsional deformation  Hayato Nagaya, JunHee Cho, and Takuma Hori Journal of Applied Physics 130, 215106 (2021) Read the article → Spin-glass-like state induced by Mn-doping into a moderate gap layered semiconductor SnSe2  Hongrui Huang, Azizur Rahman, Jianlin Wang, Yalin Lu, Ryota Akiyama, and Shuji Hasegawa Journal of Applied Physics 130, 223903 (2021) Read the article → Direct orbital selection within the domain-based local pair natural orbital coupled-cluster method  Moritz Bensberg, and Johannes Neugebauer J. Chem. Phys. 155, 224102 (2021) Read the article → Arbitrarily accurate quantum alchemy    Guido Falk von Rudorff J. Chem. Phys. 155, 224103 (2021) Read the article → Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum    Thomas C. Pitts, Nektarios N. Lathiotakis, and Nikitas Gidopoulos J. Chem. Phys. 155, 224105 (2021) Read the article → Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy  Jacek Dziedzic, James C. Womack, Rozh Ali, and Chris-Kriton Skylaris J. Chem. Phys. 155, 224106 (2021) Read the article → Efficient low-scaling computation of NMR shieldings at the second-order Møller–Plesset perturbation theory level with Cholesky-decomposed densities and an attenuated Coulomb metric    Michael Glasbrenner, Sigurd Vogler, and Christian Ochsenfeld J. Chem. Phys. 155, 224107 (2021) Read the article → Mapping 13C hyperfine couplings and exchange interactions in short-lived charge separated states of rigid donor–bridge–acceptor dyads  Ivan Zhukov, Natalya Fishman, Alexey Kiryutin, Nikita Lukzen, Ulrich E. Steiner, Hans-Martin Vieth, Julian Schäfer, Christoph Lambert, and Alexandra Yurkovskaya J. Chem. Phys. 155, 224201 (2021) Read the article → Water diffusion in complex systems measured by PGSE NMR using chemical shift selective stimulated echo: Elimination of magnetization exchange effects  Thomas Meikle, David W. Keizer, Frances Separovic, and Shenggen Yao J. Chem. Phys. 155, 224203 (2021) Read the article → Internal rotation arena: Program performances on the low barrier problem of 4-methylacetophenone  Sven Herbers, Oliver Zingsheim, Ha Vinh Lam Nguyen, Luis Bonah, Bettina Heyne, Nadine Wehres, and Stephan Schlemmer J. Chem. Phys. 155, 224302 (2021) Read the article → Effects of partial crystallization on the glassy slowdown of aqueous ethylene glycol solutions  Melanie Reuhl, Philipp Monnard, and Michael Vogel J. Chem. Phys. 155, 224501 (2021) Read the article → Is the water/Pt(111) interface ordered at room temperature?  August E. G. Mikkelsen, Jakob Schiøtz, Tejs Vegge, and Karsten W. Jacobsen J. Chem. Phys. 155, 224701 (2021) Read the article → Nanoscopic study on carvone-terpene based natural deep eutectic solvents  Sara Rozas, Noor Alomari, Santiago Aparicio, and Mert Atilhan J. Chem. Phys. 155, 224702 (2021) Read the article → Molecular dynamics simulation of thermal transport in semicrystalline polyethylene: Roles of strain and the crystalline-amorphous interphase region  Jixiong He, and Jun Liu Journal of Applied Physics 130, 225101 (2021) Read the article → Pressure, temperature, and orientation dependent thermal conductivity of pentaerythritol tetranitrate (PETN)  Romain Perriot Journal of Applied Physics 130, 225102 (2021) Read the article → Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies  Swarup Ghosh, and Joydeep Chowdhury Journal of Applied Physics 130, 225103 (2021) Read the article → Spin qubit based on the nitrogen-vacancy center analog in a diamond-like compound C3BN  Duo Wang, Lei Liu, and Houlong L. Zhuang Journal of Applied Physics 130, 225702 (2021) Read the article → Bandgap renormalization and indirect optical absorption in MgSiN2 at finite temperature  Dangqi Fang Journal of Applied Physics 130, 225703 (2021) Read the article → Experimental demonstration of ultrathin broken-symmetry metasurfaces with controllably sharp resonant response  Odysseas Tsilipakos, Luca Maiolo, Francesco Maita, Romeo Beccherelli, Maria Kafesaki, Emmanouil E. Kriezis, Traianos V. Yioultsis, and Dimitrios C. Zografopoulos Appl. Phys. Lett. 119, 231601 (2021) Read the article → Grain-size dependence and anisotropy of nanoscale thermal transport in MgO      Susumu Fujii, Kohei Funai, Tatsuya Yokoi, and Masato Yoshiya Appl. Phys. Lett. 119, 231604 (2021) Read the article → Machine learning prediction of 2D perovskite photovoltaics and interaction with energetic ion implantation  Hong-Jian Feng, and Ping Ma Appl. Phys. Lett. 119, 231902 (2021) Read the article → High temperature thermoelectric properties of the tetradymite Bi2−xPbxTe2Se (0 ≤ x ≤ 0.03)  Adèle Léon, Shantanu Misra, Petr Levinský, Jiří Hejtmánek, Bartlomiej Wiendlocha, Bertrand Lenoir, and Christophe Candolfi Appl. Phys. Lett. 119, 232103 (2021) Read the article → Probing lattice dynamics in ST 12 phase germanium nanowires by Raman spectroscopy  Sreyan Raha, Divya Srivastava, Subhajit Biswas, Adrià Garcia-Gil, Antti J. Karttunen, Justin D. Holmes, and Achintya Singha Appl. Phys. Lett. 119, 232105 (2021) Read the article → Electron orbital mapping of SrTiO3 using electron energy-loss spectroscopy    C. Iwashimizu, M. Haruta, and H. Kurata Appl. Phys. Lett. 119, 232902 (2021) Read the article → Enhanced photovoltaic effect derived from the regulation of Jahn–Teller distortion in a lattice compensation structure  Yaping Liu, Fei Guo, Bo Yang, and Shifeng Zhao Appl. Phys. Lett. 119, 233901 (2021) Read the article → Surface dipole assisted charge carrier extraction in inverted architecture perovskite solar cells    Man Ho Wong, Qingzhi An, Joshua Kress, Jean-Marc Mörsdorf, Joachim Ballmann, and Yana Vaynzof Appl. Phys. Lett. 119, 233903 (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. 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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