Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2022 Quantum Chemistry My Settings Higher-order gap resonance between two identical fixed barges: A study on the effect of water depth  Yunfeng Ding, Jens Honore Walther, and Yanlin Shao Physics of Fluids 34, 052113 (2022) Read the article → High precision, low excitation capacitance measurement methods from 10 mK to room temperature  Lili Zhao, Wenlu Lin, Xing Fan, Yuanjun Song, Hong Lu, and Yang Liu Review of Scientific Instruments 93, 053910 (2022) Read the article → Effect of initial temperature on impact-induced spalling behavior in single-crystal aluminum studied by molecular dynamics simulations    Guoqiang Luo, Shanglin Huang, Jianian Hu, Youlin Zhu, Junjie Wang, Gang Yang, Ruizhi Zhang, Yi Sun, Jian Zhang, and Qiang Shen AIP Advances 12, 055123 (2022) Read the article → Investigation of novel quaternary Heusler alloys XRuCrZ (X = Co, Ni, Rh, and Pd; Z = Si and Ge) via first-principles calculation for spintronics and thermoelectric applications    Roshme Prakash, G. Suganya, and G. Kalpana AIP Advances 12, 055223 (2022) Read the article → Electronic and magnetic properties of vanadium dichalcogenides: A brief overview on theory and experiment  A. H. M. Abdul Wasey, and G. P. Das Journal of Applied Physics 131, 190701 (2022) Read the article → Perspective on atomic scale investigation of point and extended defects in gallium oxide  Hsien-Lien Huang, Christopher Chae, and Jinwoo Hwang Journal of Applied Physics 131, 190901 (2022) Read the article → An alternative, dynamic density functional-like theory for time-dependent density fluctuations in glass-forming fluids  Grzegorz Szamel J. Chem. Phys. 156, 191102 (2022) Read the article → Multiphase organization is a second phase transition within multi-component biomolecular condensates  Konstantinos Mazarakos, and Huan-Xiang Zhou J. Chem. Phys. 156, 191104 (2022) Read the article → Multiscale modeling of electrospray ion emission    Elaine M. Petro, Ximo Gallud, Sebastian K. Hampl, Madeleine Schroeder, Carl Geiger, and Paulo C. Lozano Journal of Applied Physics 131, 193301 (2022) Read the article → Enhancing one-dimensional particle-in-cell simulations to self-consistently resolve instability-induced electron transport in Hall thrusters      F. Faraji, M. Reza, and A. Knoll Journal of Applied Physics 131, 193302 (2022) Read the article → Complex energies and transition dipoles for shape-type resonances of uracil anion from stabilization curves via Padé    Gal Bouskila, Arie Landau, Idan Haritan, Nimrod Moiseyev, and Debarati Bhattacharya J. Chem. Phys. 156, 194101 (2022) Read the article → Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study  Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Dilshod Durdiev, and Frank Wendler Journal of Applied Physics 131, 194101 (2022) Read the article → Near-exact treatment of seniority-zero ground and excited states with a Richardson–Gaudin mean-field    Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset, Jérémy Boulay, Patrick Bultinck, Alexandre Faribault, and Paul A. Johnson J. Chem. Phys. 156, 194103 (2022) Read the article → Elucidating the molecular orbital dependence of the total electronic energy in multireference problems  Jan-Niklas Boyn, and David A. Mazziotti J. Chem. Phys. 156, 194104 (2022) Read the article → Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory    Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, and M. Rossi J. Chem. Phys. 156, 194106 (2022) Read the article → Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications    Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, and M. Rossi J. Chem. Phys. 156, 194107 (2022) Read the article → Multidimensional minimum-work control of a 2D Ising model  Miranda D. Louwerse, and David A. Sivak J. Chem. Phys. 156, 194108 (2022) Read the article → Constrained iterative Hirshfeld charges: A variational approach  Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen, Patrick Bultinck, Paul W. Ayers, and Farnaz Heidar-Zadeh J. Chem. Phys. 156, 194109 (2022) Read the article → State-specific solvation for restricted active space spin–flip (RAS-SF) wave functions based on the polarizable continuum formalism    Bushra Alam, Hanjie Jiang, Paul M. Zimmerman, and John M. Herbert J. Chem. Phys. 156, 194110 (2022) Read the article → Finite-temperature atomic relaxations: Effect on the temperature-dependent C44 elastic constants of Si and BAs  Cristiano Malica, and Andrea Dal Corso J. Chem. Phys. 156, 194111 (2022) Read the article → Superconducting Li10Se electride under pressure  Xiaohua Zhang, Yaping Zhao, Aitor Bergara, and Guochun Yang J. Chem. Phys. 156, 194112 (2022) Read the article → Stereoinversion of tetrahedral p-block element hydrides    Lukas M. Sigmund, Christopher Ehlert, Ganna Gryn'ova, and Lutz Greb J. Chem. Phys. 156, 194113 (2022) Read the article → Thermochemistry and mechanisms of the Pt+ + SO2 reaction from guided ion beam tandem mass spectrometry and theory  P. B. Armentrout J. Chem. Phys. 156, 194301 (2022) Read the article → The nature of supermolecular bonds: Investigating hydrocarbon linked beryllium solvated electron precursors  Benjamin A. Jackson, and Evangelos Miliordos J. Chem. Phys. 156, 194302 (2022) Read the article → Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement    M. Merced Montero-Campillo, Otilia Mó, Ibon Alkorta, José Elguero, and Manuel Yáñez J. Chem. Phys. 156, 194303 (2022) Read the article → Desorption of physisorbed molecular oxygen from coronene films and graphite surfaces  Abdi Salam Mohamed Ibrahim, Sabine Morisset, Saoud Baouche, and Francois Dulieu J. Chem. Phys. 156, 194307 (2022) Read the article → Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters  Federica Lodesani, Maria Cristina Menziani, Shingo Urata, and Alfonso Pedone J. Chem. Phys. 156, 194501 (2022) Read the article → Static self-induced heterogeneity in glass-forming liquids: Overlap as a microscope    Benjamin Guiselin, Gilles Tarjus, and Ludovic Berthier J. Chem. Phys. 156, 194503 (2022) Read the article → The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials  Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, and Ali Hassanali J. Chem. Phys. 156, 194504 (2022) Read the article → The "good," the "bad," and the "hidden" in neutron scattering and molecular dynamics of ionic aqueous solutions    Denys Biriukov, Hsiu-Wen Wang, Nikhil Rampal, Carmelo Tempra, Patrik Kula, Joerg C. Neuefeind, Andrew G. Stack, and Milan Předota J. Chem. Phys. 156, 194505 (2022) Read the article → Deuteron magnetic resonance study of glyceline deep eutectic solvents: Selective detection of choline and glycerol dynamics  Yannik Hinz, and Roland Böhmer J. Chem. Phys. 156, 194506 (2022) Read the article → Controlling cluster size in 2D phase-separating binary mixtures with specific interactions    Ivan Palaia, and Anđela Šarić J. Chem. Phys. 156, 194902 (2022) Read the article → Field theory description of ion association in re-entrant phase separation of polyampholytes  Jonas Wessén, Tanmoy Pal, and Hue Sun Chan J. Chem. Phys. 156, 194903 (2022) Read the article → Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes  Frederico Campos Freitas, Michelli Maldonado, Antonio Bento Oliveira Junior, José Nelson Onuchic, and Ronaldo Junio de Oliveira J. Chem. Phys. 156, 195101 (2022) Read the article → Mechanical investigations of free-standing SiN membranes patterned with one-dimensional photonic crystal structures  Ali Akbar Darki, Robin Vinther Nielsen, Jens Vinge Nygaard, and Aurélien Dantan Journal of Applied Physics 131, 195101 (2022) Read the article → Design of thermal lens phononic nanostructure to generate tunable hotspots using quasi-ballistic phonon transport  Jincui Li, Linxi Weng, and Aymeric Ramiere Journal of Applied Physics 131, 195102 (2022) Read the article → Substrate-dependence of monolayer MoS2 thermal conductivity and thermal boundary conductance    Alexander J. Gabourie, Çağıl Köroğlu, and Eric Pop Journal of Applied Physics 131, 195103 (2022) Read the article → Melting curve of magnesium up to 460 GPa from ab initio molecular dynamics simulations  Chengfeng Cui, Jiawei Xian, Haifeng Liu, Fuyang Tian, Xingyu Gao, and Haifeng Song Journal of Applied Physics 131, 195901 (2022) Read the article → Production of high fluence laser beams using ion wave plasma optics    R. K. Kirkwood, P. L. Poole, D. H. Kalantar, T. D. Chapman, S. C. Wilks, M. R. Edwards, D. P. Turnbull, P. Michel, L. Divol, N. J. Fisch, P. Norreys, W. Rozmus, J. Bude, B. E. Blue, K. B. Fournier, B. M. Van Wonterghem, and A. MacKinnon Appl. Phys. Lett. 120, 200501 (2022) Read the article → Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN2 and MgSiN2  Joshua Leveillee, Samuel Poncé, Nicholas L. Adamski, Chris G. Van de Walle, and Feliciano Giustino Appl. Phys. Lett. 120, 202106 (2022) Read the article → Electric field- and strain-induced bandgap modulation in bilayer C2N  Klichchupong Dabsamut, Tosapol Maluangnont, Pakpoom Reunchan, Jiraroj T-Thienprasert, Sirichok Jungthawan, and Adisak Boonchun Appl. Phys. Lett. 120, 203101 (2022) Read the article → Weak antilocalization effect and multi-channel transport in SnTe quantum well    S. de Castro, B. Kawata, G. R. F. Lopes, P. H. de O. Rappl, E. Abramof, and M. L. Peres Appl. Phys. Lett. 120, 203102 (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. 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