Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2022 Quantum Chemistry My Settings Signatures of spin-liquid state in a 3D frustrated lattice compound KSrFe2(PO4)3 with S = 5/2    K. Boya, K. Nam, K. Kargeti, A. Jain, R. Kumar, S. K. Panda, S. M. Yusuf, P. L. Paulose, U. K. Voma, E. Kermarrec, Kee Hoon Kim, and B. Koteswararao APL Materials 10, 101103 (2022) Read the article → Long range correlation of molecular orientation and vibration in liquid CDCl3      David P. Shelton AIP Advances 12, 105008 (2022) Read the article → Effect of stacking type and magnetic moment in spin-valley polarized MoS2–MoSe2 heterobilayers    Yanwei Wu, Tao Liu, Ning Hao, Mingsheng Long, Min Zhang, Qingqing Sun, and Lei Shan AIP Advances 12, 105214 (2022) Read the article → First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional    Alpin N. Tatan, Jun Haruyama, and Osamu Sugino AIP Advances 12, 105308 (2022) Read the article → Effects of solid–liquid interaction and mixture concentration on wettability of nano-droplets: Molecular dynamics simulations    Jinzhu Xu, Li Jia, Chao Dang, Xinyuan Liu, and Yi Ding AIP Advances 12, 105313 (2022) Read the article → Defects in semiconductors  L. Vines, E. Monakhov, and A. Kuznetsov Journal of Applied Physics 132, 150401 (2022) Read the article → Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals  Benjamin G. Janesko J. Chem. Phys. 157, 151101 (2022) Read the article → Experimental demonstration of virtual critical coupling to a single-mode microwave cavity  Théo Delage, Olivier Pascal, Jérôme Sokoloff, and Valentin Mazières Journal of Applied Physics 132, 153105 (2022) Read the article → Ferroelectric phase transitions in tensile-strained NaNbO3 epitaxial films probed by in situ x-ray diffraction  Marília de Oliveira Guimarães, Carsten Richter, Michael Hanke, Saud Bin Anooz, Yankun Wang, Jutta Schwarzkopf, and Martin Schmidbauer Journal of Applied Physics 132, 154102 (2022) Read the article → Coupled local mode method for simulating vibrational spectroscopy  Matthew D. Hanson, and Steven A. Corcelli J. Chem. Phys. 157, 154103 (2022) Read the article → Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction    Julian Böser, Tomáš Kubař, Marcus Elstner, and Denis Maag J. Chem. Phys. 157, 154104 (2022) Read the article → Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression  Lixue Cheng, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, and Thomas F. Miller J. Chem. Phys. 157, 154105 (2022) Read the article → Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?  S. Crisostomo, M. Levy, and K. Burke J. Chem. Phys. 157, 154106 (2022) Read the article → Determination of spectroscopic constants from rovibrational configuration interaction calculations  Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, and Guntram Rauhut J. Chem. Phys. 157, 154107 (2022) Read the article → Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule  Natalia Tańska, Pedro A. S. Randi, Sylwia Stefanowska-Tur, Giseli M. Moreira, Elżbieta Ptasińska-Denga, Márcio H. F. Bettega, Czesław Szmytkowski, and Paweł Możejko J. Chem. Phys. 157, 154301 (2022) Read the article → Quantum chemical and experimental thermodynamic studies of HfO(g)  Charles W. Bauschlicher, Benjamin A. Kowalski, and Nathan S. Jacobson J. Chem. Phys. 157, 154302 (2022) Read the article → A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study  Oluwaseun Omodemi, Ramsay Revennaugh, Janiyah Riley, Alexey L. Kaledin, and Martina Kaledin J. Chem. Phys. 157, 154303 (2022) Read the article → Methane activation by vanadium oxide cluster anions (V2O5)NO− (N = 1–18)    Gong-Ping Wei, Yan-Xia Zhao, and Sheng-Gui He J. Chem. Phys. 157, 154304 (2022) Read the article → Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states    Gabriel Braun, Itamar Borges, Adélia J. A. Aquino, Hans Lischka, Felix Plasser, Silmar A. do Monte, Elizete Ventura, Saikat Mukherjee, and Mario Barbatti J. Chem. Phys. 157, 154305 (2022) Read the article → Valence molecular orbitals and cationic structures of 2-fluoropyridine by high-resolution ion spectroscopy and Franck–Condon fitting  Yu Ran Lee, and Chan Ho Kwon J. Chem. Phys. 157, 154306 (2022) Read the article → The excited states of azulene: A study of the vibrational energy levels for the lower ππ*-valence states by configuration interaction and density functional calculations, and theoretical studies of the Rydberg states    Michael H. Palmer, Nykola C. Jones, Søren Vrønning Hoffmann, R. Alan Aitken, Marcello Coreno, Monica de Simone, Cesare Grazioli, and Iain L. J. Patterson J. Chem. Phys. 157, 154307 (2022) Read the article → Impact of ligand deformation on the -violation effects in the YbOH molecule  Anna Zakharova, and Alexander Petrov J. Chem. Phys. 157, 154310 (2022) Read the article → Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach  Vasileios K. Michalis, Ioannis G. Economou, Athanasios K. Stubos, and Ioannis N. Tsimpanogiannis J. Chem. Phys. 157, 154501 (2022) Read the article → Conductance of concentrated electrolytes: Multivalency and the Wien effect      Yael Avni, David Andelman, and Henri Orland J. Chem. Phys. 157, 154502 (2022) Read the article → Guiding the self-assembly of colloidal diamond    Susana Marín-Aguilar, Fabrizio Camerin, and Marjolein Dijkstra J. Chem. Phys. 157, 154503 (2022) Read the article → Effects of molecular shape and flexibility on fast sound of organic liquids  Tsuyoshi Yamaguchi, Koji Yoshida, Shinya Hosokawa, Daisuke Ishikawa, and Alfred Q. R. Baron J. Chem. Phys. 157, 154504 (2022) Read the article → Free energy landscape within the hysteresis regime for fluids confined in disordered mesoporous solids    A. Alzaidi, E. S. Kikkinides, D. Schneider, P. A. Monson, and R. Valiullin J. Chem. Phys. 157, 154701 (2022) Read the article → Molecular dynamics simulations of interfacial structure, dynamics, and interfacial tension of tetrabutylammonium bromide aqueous solution in the presence of methane and carbon dioxide  Parisa Naeiji, Tom K. Woo, Ryo Ohmura, and Saman Alavi J. Chem. Phys. 157, 154702 (2022) Read the article → Layering and capillary waves in the structure factor of liquid surfaces      Jose Hernández-Muñoz, Pedro Tarazona, and Enrique Chacón J. Chem. Phys. 157, 154703 (2022) Read the article → Structural and charge transfer properties of ion intercalated 2D and bulk ice  S. Ghasemi, S. A. Ketabi, and M. Neek-Amal J. Chem. Phys. 157, 154704 (2022) Read the article → Molecular dynamics study of structure and reactions at the hydroxylated Mg(0001)/bulk water interface    R. M. Fogarty, and A. P. Horsfield J. Chem. Phys. 157, 154705 (2022) Read the article → Deep-learning-based inverse design of phononic crystals for anticipated wave attenuation  Sihao Han, Qiang Han, and Chunlei Li Journal of Applied Physics 132, 154901 (2022) Read the article → Nucleation and growth of crystals inside polyethylene nano-droplets      Hasan Zerze J. Chem. Phys. 157, 154901 (2022) Read the article → Divalent cation induced re-entrant condensation behavior for lipopolysaccharides  Asante Obed Frimpong, Xiao Xu, Xu Jia, and Yuejun Zhang J. Chem. Phys. 157, 154902 (2022) Read the article → Single-chain and condensed-state behavior of hnRNPA1 from molecular simulations  D. Janka Bauer, Lukas S. Stelzl, and Arash Nikoubashman J. Chem. Phys. 157, 154903 (2022) Read the article → Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers  Marco Krummenacher, and Martin O. Steinhauser J. Chem. Phys. 157, 154904 (2022) Read the article → Crystal nucleation of highly screened charged colloids  Marjolein de Jager, and Laura Filion J. Chem. Phys. 157, 154905 (2022) Read the article → Computational study of the effect of grain boundary and nano-porosity on xenon behavior in UO2  Seyed Mehrdad Zamzamian, Zahra Kowsar, and Ahmadreza Zolfaghari Journal of Applied Physics 132, 155101 (2022) Read the article → Band structure engineering in Fe–Sb based lanthanide filled p-type skutterudites RFe4Sb12 (R = Nd, Sm) to enhance the Seebeck coefficient and thermoelectric figure of merit  T. Chaki, and P. K. Mandal Journal of Applied Physics 132, 155103 (2022) Read the article → On the calculation of crystal–melt interface free energy and interface stiffness using Ni as a model system  Lin Liu, Li Wang, Lingkang Wu, Baoqin Fu, Jing Li, Yujie Zhao, Ben Xu, and Hao Wang Journal of Applied Physics 132, 155104 (2022) Read the article → γ-Surfaces for molecular crystal cyclotetramethylene-tetranitramine (β-HMX)  Zhaocheng Zhang, and Catalin R. Picu Journal of Applied Physics 132, 155105 (2022) Read the article → Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO2 interface after NO annealing  Naoki Komatsu, Mizuho Ohmoto, Mitsuharu Uemoto, and Tomoya Ono Journal of Applied Physics 132, 155701 (2022) Read the article → Non-Kramers iron S = 2 ions in β-Ga2O3 crystals: High-frequency low-temperature EPR study  R. A. Babunts, A. S. Gurin, E. V. Edinach, H.-J. Drouhin, V. I. Safarov, and P. G. Baranov Journal of Applied Physics 132, 155703 (2022) Read the article → Comment on "The effects of radio-frequency bias on electron density in an inductively coupled plasma reactor" [J. Appl. hys. 102, 113302 (2007)]  M. Q. Du, and Z. F. Ding Journal of Applied Physics 132, 156101 (2022) Read the article → Response to "Comment on 'The effects of radio-frequency bias on electron density in an inductively coupled plasma reactor'" [J. Appl. Phys. 132, 156101 (2022)]  M. A. Sobolewski, and J.-H. Kim Journal of Applied Physics 132, 156102 (2022) Read the article → Proximity coupling induced significantly enhanced Curie temperature in van der Waals CrSBr/MoTe2 heterostructure  Yinlu Gao, Qinxi Liu, Xue Jiang, and Jijun Zhao Appl. Phys. Lett. 121, 162402 (2022) Read the article → Simulating polymer crystallization inside nanodroplets  Crystallization begins near the droplet surface, and nucleation rate per unit volume increases with decreasing droplet size. Ashley Piccone Scilight 2022, 431102 (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. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.