Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 25 December 2021 Quantum Chemistry My Settings Probing long-range current-carrying edge modes by two quantum point contacts  M. Belogolovskii, E. Zhitlukhina, and P. Seidel Low Temperature Physics 47, 996 (2021) Read the article → Structural transformation of spin nanoclusters in low-dimensional anisotropic ferromagnets under applied magnetic field  O. V. Charkina, V. I. Belan, and M. M. Bogdan Low Temperature Physics 47, 1001 (2021) Read the article → Raman scattering study of the rare-earth binary ferroborate Nd0.75Dy0.25Fe3(BO3)4 single crystal  A. Yu. Glamazda, V. P. Gnezdilov, P. Lemmens, G. A. Zvyagina, and I. A. Gudim Low Temperature Physics 47, 1011 (2021) Read the article → Hydrogen storage properties, structural analysis, elastic and electronic properties of K2PdH4  S. Al, and C. Kurkcu Low Temperature Physics 47, 1033 (2021) Read the article → Phase transitions, elastic and electronic properties of hydrogen storage Na2PdH4  S. Al, and C. Kurkcu Low Temperature Physics 47, 1037 (2021) Read the article → Spatial reconstruction of sound fields using local and data-driven functions    Manuel Hahmann, Samuel A. Verburg, and Efren Fernandez-Grande The Journal of the Acoustical Society of America 150, 4417 (2021) Read the article → Efficient plasma-surface interaction surrogate model for sputtering processes based on autoencoder neural networks    Tobias Gergs, Borislav Borislavov, and Jan Trieschmann Journal of Vacuum Science & Technology B 40, 012802 (2022) Read the article → Disclosing the response of the surface electronic structure in SrTiO3 (001) to strain    Eduardo Bonini Guedes, Tobias Willemoes Jensen, Muntaser Naamneh, Alla Chikina, Ramus T. Dahm, Shinhee Yun, Francesco M. Chiabrera, Nicholas C. Plumb, J. Hugo Dil, Ming Shi, Dennis Valbjørn Christensen, Walber Hugo Brito, Nini Pryds, and Milan Radović Journal of Vacuum Science & Technology A 40, 013213 (2022) Read the article → Benchmark Calculations of the Energy Spectra and Oscillator Strengths of the Beryllium Atom  Saeed Nasiri, Ludwik Adamowicz, and Sergiy Bubin Journal of Physical and Chemical Reference Data 50, 043107 (2021) Read the article → Accelerating cathode material discovery through ab initio random structure searching        Bonan Zhu, Ziheng Lu, Chris J. Pickard, and David O. Scanlon APL Materials 9, 121111 (2021) Read the article → Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS2    Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks, and Pierre Darancet APL Materials 9, 121112 (2021) Read the article → On-demand evaporation mode of sessile droplet by designing substrate surface wettability patterns  Yongshuai Wen, and Yongshou Liu Physics of Fluids 33, 122015 (2021) Read the article → Stochastic gradient descent and fast relaxation to thermodynamic equilibrium: A stochastic control approach  Tobias Breiten, Carsten Hartmann, Lara Neureither, and Upanshu Sharma J. Math. Phys. 62, 123302 (2021) Read the article → A comparison of Boltzmann and Gibbs definitions of microcanonical entropy for small systems    Randall B. Shirts AIP Advances 11, 125023 (2021) Read the article → Zero absolute vorticity plane Couette flow as an hydrodynamic representation of quantum energy states under perpendicular magnetic field  E. Heifetz, L. R. M. Maas, and J. Mak Physics of Fluids 33, 127120 (2021) Read the article → Multicomponent heat-bath configuration interaction with the perturbative correction for the calculation of protonic excited states  Naresh Alaal, and Kurt R. Brorsen J. Chem. Phys. 155, 234107 (2021) Read the article → Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods  O. Jonathan Fajen, and Kurt R. Brorsen J. Chem. Phys. 155, 234108 (2021) Read the article → Multi-objective optimization for retinal photoisomerization models with respect to experimental observables  Rodrigo A. Vargas-Hernández, Chern Chuang, and Paul Brumer J. Chem. Phys. 155, 234109 (2021) Read the article → Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory  Shah Tanvir ur Rahman Chowdhury, and John P. Perdew J. Chem. Phys. 155, 234110 (2021) Read the article → Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO2-linkage photoisomerization  Apoorv Jain, Jacqueline M. Cole, Álvaro Vázquez-Mayagoitia, and Michael G. Sternberg J. Chem. Phys. 155, 234111 (2021) Read the article → Gated reactions in discrete time and space    Yuval Scher, and Shlomi Reuveni J. Chem. Phys. 155, 234112 (2021) Read the article → Nonequilibrium self-assembly of multiple stored targets in a dimer-based system  Adi Ben-Ari, Liron Ben-Ari, and Gili Bisker J. Chem. Phys. 155, 234113 (2021) Read the article → Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm  Paul Boone, and Christopher E. Wilmer J. Chem. Phys. 155, 234114 (2021) Read the article → HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations    Orestis George Ziogos, Adam Kubas, Zdenek Futera, Weiwei Xie, Marcus Elstner, and Jochen Blumberger J. Chem. Phys. 155, 234115 (2021) Read the article → An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening  F. Tonolo, L. Bizzocchi, M. Melosso, F. Lique, L. Dore, V. Barone, and C. Puzzarini J. Chem. Phys. 155, 234306 (2021) Read the article → Impact of surface nanostructure and wettability on interfacial ice physics  Vasileios-Martin Nikiforidis, Saikat Datta, Matthew K. Borg, and Rohit Pillai J. Chem. Phys. 155, 234307 (2021) Read the article → Structural, mechanical, and vibrational properties of particulate physical gels  Hideyuki Mizuno, Makoto Hachiya, and Atsushi Ikeda J. Chem. Phys. 155, 234502 (2021) Read the article → Proton dynamics in water confined at the interface of the graphene–MXene heterostructure  Lihua Xu, and De-en Jiang J. Chem. Phys. 155, 234707 (2021) Read the article → First-principles calculations on the structural, electronic, magnetic, and elastic properties of (Fe, Cr)23C6  Zihua Li, Peng Zheng, Tingping Hou, Hengfu Lin, Yu Li, Dong Zhang, Jinhuang Zhen, Lin Cheng, and Kaiming Wu Journal of Applied Physics 130, 235109 (2021) Read the article → Strong ortho/para effects in the vibrational spectrum of Cl−(H2)      Franziska Dahlmann, Christine Lochmann, Aravindh N. Marimuthu, Miguel Lara-Moreno, Thierry Stoecklin, Philippe Halvick, Maurice Raoult, Olivier Dulieu, Robert Wild, Stephan Schlemmer, Sandra Brünken, and Roland Wester J. Chem. Phys. 155, 241101 (2021) Read the article → Ising density functional theory for weak polyelectrolytes with strong coupling of ionization and intrachain correlations  Alejandro Gallegos, Gary M. C. Ong, and Jianzhong Wu J. Chem. Phys. 155, 241102 (2021) Read the article → Hybridization of dark resonant states in terahertz metasurfaces    Sukhvinder Kaur, Subhajit Karmakar, Arun Jana, Ravendra Kumar Varshney, and Dibakar Roy Chowdhury Journal of Applied Physics 130, 243101 (2021) Read the article → Field-free spin–orbit torque switching induced by interlayer exchange coupling in Pt/Co/Ru/Ni/Pt multilayer  Zhiming Dai, Wei Liu, Xiaotian Zhao, Long Liu, Yuhang Song, and Zhidong Zhang Journal of Applied Physics 130, 243901 (2021) Read the article → Atomistic simulations of deformation mechanism of fcc/bcc dual-phase high-entropy alloy multilayers  B. Ding, H. Y. Song, M. R. An, M. X. Xiao, and Y. L. Li Journal of Applied Physics 130, 244301 (2021) Read the article → Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory  Thijs van Westen, and Joachim Gross J. Chem. Phys. 155, 244501 (2021) Read the article → Isochronal superpositioning of the caged dynamics, the α, and the Johari–Goldstein β relaxations in metallic glasses  N. N. Ren, P. F. Guan, and K. L. Ngai J. Chem. Phys. 155, 244502 (2021) Read the article → Faraday law, oxidation numbers, and ionic conductivity: The role of topology    Raffaele Resta J. Chem. Phys. 155, 244503 (2021) Read the article → Chemomechanical equilibrium at the interface between a simple elastic solid and its liquid phase  Michiel Sprik J. Chem. Phys. 155, 244701 (2021) Read the article → Insights into lithium manganese oxide–water interfaces using machine learning potentials  Marco Eckhoff, and Jörg Behler J. Chem. Phys. 155, 244703 (2021) Read the article → Modeling of effective interactions between ligand coated nanoparticles through symmetry functions    Dinesh Chintha, Shivanand Kumar Veesam, Emanuele Boattini, Laura Filion, and Sudeep N. Punnathanam J. Chem. Phys. 155, 244901 (2021) Read the article → Elastoplastic and polymorphic transformations of iron at ultra-high strain rates in laser-driven shock waves  Semen Murzov, Sergey Ashitkov, Evgenia Struleva, Pavel Komarov, Vasily Zhakhovsky, Victor Khokhlov, and Nail Inogamov Journal of Applied Physics 130, 245902 (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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