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 Optical transitions of neutral Mg in Mg-doped β-Ga2O3      Suman Bhandari, John L. Lyons, Darshana Wickramaratne, and M. E. Zvanut APL Materials 10, 021103 (2022) Read the article → Evaporation of liquid nanofilms: A minireview  Kaixuan Zhang, Wei Fang, Cunjing Lv, and Xi-Qiao Feng Physics of Fluids 34, 021302 (2022) Read the article → Three-dimensional non-hydrostatic model for dam-break flows  Congfang Ai, Yuxiang Ma, Weiye Ding, Zhihua Xie, and Guohai Dong Physics of Fluids 34, 022105 (2022) Read the article → Modulation of slippage at brine–oil interfaces by surfactants: The effects of surfactant density and tail length  Seokgyun Ham, Arun K. Narayanan Nair, Shuyu Sun, and Rui Qiao Physics of Fluids 34, 022106 (2022) Read the article → Interaction of Mg with the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide—An experimental and computational model study of the electrode–electrolyte interface in post-lithium batteries    Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Groß, and R. Jürgen Behm Journal of Vacuum Science & Technology A 40, 023204 (2022) Read the article → Molecular dynamics study of silicon atomic layer etching by chorine gas and argon ions      Joseph R. Vella, David Humbird, and David B. Graves Journal of Vacuum Science & Technology B 40, 023205 (2022) Read the article → Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation    Da-Jiang Liu, and James W. Evans Journal of Vacuum Science & Technology A 40, 023205 (2022) Read the article → Magnetic transition behavior in epitaxial Fe47Rh47Pd6 films  Hideo Sato, Neha Pachauri, Sahar Keshavarz, Chhatra R. Joshi, Hwachol Lee, Gary J. Mankey, and Patrick LeClair Journal of Vacuum Science & Technology A 40, 023406 (2022) Read the article → Theoretical investigation of nitrogen-vacancy defects in silicon    M. S. Potsidi, N. Kuganathan, S.-R. G. Christopoulos, N. V. Sarlis, A. Chroneos, and C. A. Londos AIP Advances 12, 025112 (2022) Read the article → Study on effect of nanoparticles on boiling phase transition by using molecular dynamics simulation    Yangjun Qin, Jin Zhao, Zhuolin Tang, and Yanbiao Wang AIP Advances 12, 025214 (2022) Read the article → Molecular dynamics simulation of the shock response of materials: A tutorial  Peng Wen, Gang Tao, Douglas E. Spearot, and Simon R. Phillpot Journal of Applied Physics 131, 051101 (2022) Read the article → A general method for the development of diabatic spin–orbit models for multi-electron systems  Fabian Fritsch, Thomas Weike, and Wolfgang Eisfeld J. Chem. Phys. 156, 054115 (2022) Read the article → Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics  Tomoaki Yagi, and Hirofumi Sato J. Chem. Phys. 156, 054116 (2022) Read the article → Optimizing reaction coordinate by flux maximization in the transition path ensemble  Wenjin Li J. Chem. Phys. 156, 054117 (2022) Read the article → Mechanism for the rare fluctuation that powers protein conformational change  Shanshan Wu, and Ao Ma J. Chem. Phys. 156, 054119 (2022) Read the article → Effect of impurities from deposition precursors on the electronic properties of Si/SiO2 interfaces  Hu Li, Kouji Inagaki, and Yoshitada Morikawa Journal of Applied Physics 131, 055306 (2022) Read the article → Electronic excitations through the prism of mean-field decomposition techniques  Janus J. Eriksen J. Chem. Phys. 156, 061101 (2022) Read the article → Carrier localization in zero-dimensional and one-dimensional CdSe–CdS heterostructures  Yannic U. Staechelin, Michael Deffner, Sonja Krohn, Christian Castillo Delgadillo, Jan Steffen Niehaus, and Holger Lange J. Chem. Phys. 156, 061102 (2022) Read the article → Exploring solar cell materials with text-based machine learning  Natural language process techniques read and predict solar cell data from literature. Ashley Piccone Scilight 2022, 061106 (2022) Read the article → Simulations shed light on key process in semiconductor device manufacturing  Classical molecular dynamics reveal intricacies of silicon atomic layer etching process with alternating exposure to chlorine gas and argon ions Ben Ikenson Scilight 2022, 061109 (2022) Read the article → Line-length-dependent dislocation glide in refractory multi-principal element alloys    Shuozhi Xu, Wu-Rong Jian, Yanqing Su, and Irene J. Beyerlein Appl. Phys. Lett. 120, 061901 (2022) Read the article → Tuning of circular photogalvanic effect of surface states in the topological insulator Sb2Te3 via structural deformation  Wenyi Wu, Jinling Yu, Yuying Jiang, Xiaolin Zeng, Yonghai Chen, Yu Liu, Chunming Yin, Shuying Cheng, Yunfeng Lai, Ke He, and Qikun Xue Appl. Phys. Lett. 120, 062407 (2022) Read the article → Computational analysis of transient XMCD sum rules for laser pumped systems: When do they fail?  S. Sharma, S. Shallcross, P. Elliott, S. Eisebitt, C. von Korff Schmising, and J. K. Dewhurst Appl. Phys. Lett. 120, 062409 (2022) Read the article → Stretching ReS2 along different crystal directions: Anisotropic tuning of the vibrational and optical responses      Hao Li, Der-Yuh Lin, Anna Di Renzo, Sergio Puebla, Riccardo Frisenda, Xuetao Gan, Jorge Quereda, Yong Xie, Abdullah M. Al-Enizi, Ayman Nafady, and Andres Castellanos-Gomez Appl. Phys. Lett. 120, 063101 (2022) Read the article → Robust valley polarization induced by super-exchange effects in HfNX (X = Cl, Br, I)/FeCl2 two-dimensional ferrovalley heterostructures  R. J. Sun, J. J. Lu, X. W. Zhao, G. C. Hu, X. B. Yuan, and J. F. Ren Appl. Phys. Lett. 120, 063103 (2022) Read the article → Compact topological waveguide for acoustic enhanced directional radiation  Shuaishuai Tong, Chunyu Ren, and Jun Tao Appl. Phys. Lett. 120, 063504 (2022) Read the article → Computation-assisted performance optimization for photoelectrochemical photoelectrodes  Xiao Jiang, Xu Cheng, Zemin Zhang, Tao Chen, Kun Tao, and Weihua Han Appl. Phys. Lett. 120, 063901 (2022) Read the article → Electrical detection of TV2a-type silicon vacancy spin defect in 4H-SiC MOSFETs  Yuta Abe, Akihumi Chaen, Mitsuru Sometani, Shinsuke Harada, Yuichi Yamazaki, Takeshi Ohshima, and Takahide Umeda Appl. Phys. Lett. 120, 064001 (2022) Read the article → Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon  D. Bissuel, T. Albaret, and T. A. Niehaus J. Chem. Phys. 156, 064101 (2022) Read the article → Segmented correlation consistent basis sets for the 4d and 5d transition metals  George Schoendorff, and Jerry A. Boatz J. Chem. Phys. 156, 064102 (2022) Read the article → Quintic-scaling rank-reduced coupled cluster theory with single and double excitations  Michał Lesiuk J. Chem. Phys. 156, 064103 (2022) Read the article → A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures  Cheng Zeng, Xi Chen, and Andrew A. Peterson J. Chem. Phys. 156, 064104 (2022) Read the article → Effect of interfacial atomic mixing on the thermal conductivity of multi-layered stacking structure  Yingguang Liu, Xinqiang Xue, Guoliang Ren, and Aleksandr Chernatynskiy Journal of Applied Physics 131, 064301 (2022) Read the article → Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes  Peter M. Felker, and Zlatko Bačić J. Chem. Phys. 156, 064301 (2022) Read the article → Do any types of double-hybrid models render the correct order of excited state energies in inverted singlet–triplet emitters?  Mojtaba Alipour, and Tahereh Izadkhast J. Chem. Phys. 156, 064302 (2022) Read the article → Size-dependent reactivity of rhodium deuteride cluster anions Rh3Dn− (n = 0–3) toward dinitrogen: The prominent role of σ donation  Xin Cheng, Zi-Yu Li, Li-Hui Mou, Gong-Ping Wei, Qing-Yu Liu, and Sheng-Gui He J. Chem. Phys. 156, 064303 (2022) Read the article → Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloids  Saswati Ganguly, Gaurav Prakash Shrivastav, Shang-Chun Lin, Johannes Häring, Rudolf Haussmann, Gerhard Kahl, Martin Oettel, and Matthias Fuchs J. Chem. Phys. 156, 064501 (2022) Read the article → Yielding transition of a two dimensional glass former under athermal cyclic shear deformation  Himangsu Bhaumik, Giuseppe Foffi, and Srikanth Sastry J. Chem. Phys. 156, 064502 (2022) Read the article → Phase diagram of the NaCl–water system from computer simulations  V. Bianco, M. M. Conde, C. P. Lamas, E. G. Noya, and E. Sanz J. Chem. Phys. 156, 064505 (2022) Read the article → Surface steps dominate the water formation on Pd(111) surfaces    Elisabeth M. Dietze, Lin Chen, and Henrik Grönbeck J. Chem. Phys. 156, 064701 (2022) Read the article → Spectroscopic signatures of plasmon-induced charge transfer in gold nanorods  Stephen A. Lee, Behnaz Ostovar, Christy F. Landes, and Stephan Link J. Chem. Phys. 156, 064702 (2022) Read the article → Impact of confinement and polarizability on dynamics of ionic liquids      Johannes Gäding, Gabriele Tocci, Mark Busch, Patrick Huber, and Robert H. Meißner J. Chem. Phys. 156, 064703 (2022) Read the article → Unsupervised machine learning for solar cell materials from the literature      Lei Zhang, and Mu He Journal of Applied Physics 131, 064902 (2022) Read the article → Molecular descriptors suggest stapling as a strategy for optimizing membrane permeability of cyclic peptides  Jianguo Li, Srinivasaraghavan Kannan, Pietro Aronica, Christopher J. Brown, Anthony W. Partridge, and Chandra S. Verma J. Chem. Phys. 156, 065101 (2022) Read the article → Kohler's rule and anisotropic Berry-phase effect in nodal-line semimetal ZrSiSe  Jiangpeng Song, Jian Wang, Yihao Wang, Lei Zhang, Meng Song, Zhihao Li, Liang Cao, Dayong Liu, and Yimin Xiong Journal of Applied Physics 131, 065106 (2022) Read the article → Phase transitions and superconductivity in ternary hydride Li2SiH6 at high pressures  Sixuan Wu, Bin Li, Zhi Chen, Yu Hou, Yan Bai, Xiaofeng Hao, Yeqian Yang, Shengli Liu, Jie Cheng, and Zhixiang Shi Journal of Applied Physics 131, 065901 (2022) Read the article → Shock-induced spallation in a nanocrystalline high-entropy alloy: An atomistic study  Daniel Thürmer, and Nina Gunkelmann Journal of Applied Physics 131, 065902 (2022) Read the article → Erratum: "Thermodynamics of supercooled and stretched water: Unifying two-structure description and liquid-vapor spinodal" [J. Chem. Phys. 151, 034503 (2019)]  Frédéric Caupin, and Mikhail A. Anisimov J. Chem. Phys. 156, 069902 (2022) Read the article → Erratum: "Accurate semiempirical potential energy curves for the a3Σ+-state of NaCs, KCs, and RbCs" [J. Chem. Phys. 154, 154304 (2021)]  M. Schwarzer, and J. Peter Toennies J. Chem. Phys. 156, 069903 (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. 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