Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert February 2021 Quantum Chemistry My Settings Calculation of relative dispersions of magnetization, susceptibility, and heat capacity in a two-dimensional weakly diluted Potts model based on computer simulation methods    A. K. Murtazaev, A. B. Babaev, G. Ya. Ataeva, and A. A. Murtazaeva Low Temperature Physics 47, 119 (2021) Read the article → Particle–hole symmetries in condensed matter    Martin R. Zirnbauer Journal of Mathematical Physics 62, 021101 (2021) Read the article → A detailed multiscale study of rotational–translational relaxation process of diatomic molecules  Vasily Kosyanchuk, and Artem Yakunchikov Physics of Fluids 33, 022003 (2021) Read the article → Comprehensive study on the physical properties of tetragonal LaTGe3 (T = Rh, Ir, or Pd) compounds: An ab initio investigation    Md. Khokon Miah, Khandaker Monower Hossain, Md. Atikur Rahman, Md. Rasheduzzaman, S. K. Mitro, Jibon Krishna Modak, and Md. Zahid Hasan AIP Advances 11, 025046 (2021) Read the article → Dynamics of particles near the surface of a medium under ultra-strong shocks    Zixiang Yan, Hao Liu, Xinyu Zhang, Guoli Ren, Jie Liu, Wei Kang, Weiyan Zhang, and Xiantu He Matter and Radiation at Extremes 6, 026903 (2021) Read the article → Topological bifurcations and reconstruction of travelling waves  B. Oblak Physics of Fluids 33, 027107 (2021) Read the article → Features in determine thermodynamic properties of plasma under magnetic field  Alexander S. Polyukhin AIP Conference Proceedings 2318, 040002 (2021) Read the article → Recent progress in simulating microscopic ion transport mechanisms at liquid–liquid interfaces    Akihiro Morita, Ai Koizumi, and Tomonori Hirano J. Chem. Phys. 154, 080901 (2021) Read the article → Ellipsometric study of the electronic behaviors of titanium-vanadium dioxide (TixV1−xO2) films for 0 ≤ x ≤ 1 during semiconductive-to-metallic phase transition  Hiroshi Kakiuchida, Masahisa Okada, Yasusei Yamada, and Masato Tazawa Appl. Phys. Lett. 118, 081901 (2021) Read the article → Improvement of magnetostriction performance by doping Mg in spinel MnV2O4    Qing-Yuan Liu, Zi-Yi Liu, Lei Tao, Jian Liu, Xue-Bo Zhou, Ming-Xue Huo, Xian-Jie Wang, and Yu Sui Appl. Phys. Lett. 118, 082406 (2021) Read the article → Atomic-level charge transport mechanism in gate-tunable anti-ambipolar van der Waals heterojunctions  Kuang-Chung Wang, Daniel Valencia, James Charles, Alex Henning, Megan E. Beck, Vinod K. Sangwan, Lincoln J. Lauhon, Mark C. Hersam, and Tillmann Kubis Appl. Phys. Lett. 118, 083103 (2021) Read the article → Impact of lattice plane orientation in TiO2 based resistive switching memory: A computational approach  Yu-Li Chen, Babu Balraj, Pei-Fang Chung, Chandrasekar Sivakumar, Wen-Jay Lee, and Mon-Shu Ho Appl. Phys. Lett. 118, 083502 (2021) Read the article → Stress-controlled zero-field spin splitting in silicon carbide    I. D. Breev, A. V. Poshakinskiy, V. V. Yakovleva, S. S. Nagalyuk, E. N. Mokhov, R. Hübner, G. V. Astakhov, P. G. Baranov, and A. N. Anisimov Appl. Phys. Lett. 118, 084003 (2021) Read the article → A critical perspective on Markov state model treatments of protein–protein association using coarse-grained simulations    Ziwei He, Fabian Paul, and Benoît Roux J. Chem. Phys. 154, 084101 (2021) Read the article → First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal, and cubic crystallographic phases of HfO2      Md Nur K Alam, S. Clima, B. J. O'Sullivan, B. Kaczer, G. Pourtois, M. Heyns, and J. Van Houdt Journal of Applied Physics 129, 084102 (2021) Read the article → ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals  Hassan Harb, and Hrant P. Hratchian J. Chem. Phys. 154, 084104 (2021) Read the article → A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures  Sandra M. V. Pinto, Nicola Tasinato, Vincenzo Barone, Laura Zanetti-Polzi, and Isabella Daidone J. Chem. Phys. 154, 084105 (2021) Read the article → Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy    R. Gregor Weiß, Benjamin Ries, Shuzhe Wang, and Sereina Riniker J. Chem. Phys. 154, 084106 (2021) Read the article → Analysis of the kinetic energy functional in the generalized gradient approximation  Héctor I. Francisco, Javier Carmona-Espíndola, and José L. Gázquez J. Chem. Phys. 154, 084107 (2021) Read the article → Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions  Artur Nowak, Örs Legeza, and Katharina Boguslawski J. Chem. Phys. 154, 084111 (2021) Read the article → Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals  Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E. Pask, and Rajendra R. Zope J. Chem. Phys. 154, 084112 (2021) Read the article → Theoretical investigation on bisarylselanylbenzo-2,1,3-selenadiazoles as potential photosensitizers in photodynamic therapy  Gloria Mazzone, Bruna Clara De Simone, Tiziana Marino, and Nino Russo J. Chem. Phys. 154, 084113 (2021) Read the article → Iterative integral equation methods for structural coarse-graining  Marvin P. Bernhardt, Martin Hanke, and Nico F. A. van der Vegt J. Chem. Phys. 154, 084118 (2021) Read the article → A new form of transcorrelated Hamiltonian inspired by range-separated DFT  Emmanuel Giner J. Chem. Phys. 154, 084119 (2021) Read the article → A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding  Nils Schieschke, Tilmann Bodenstein, and Sebastian Höfener J. Chem. Phys. 154, 084120 (2021) Read the article → Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation  Wojciech Skomorowski, and Anna I. Krylov J. Chem. Phys. 154, 084124 (2021) Read the article → Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks  Wojciech Skomorowski, and Anna I. Krylov J. Chem. Phys. 154, 084125 (2021) Read the article → Infrared spectroscopy of CO3•−(H2O)1,2 and CO4•−(H2O)1,2  Maximilian G. Münst, Milan Ončák, Martin K. Beyer, and Christian van der Linde J. Chem. Phys. 154, 084301 (2021) Read the article → Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion () based on an artificial neural network diabatic potential model  Alexandra Viel, David M. G. Williams, and Wolfgang Eisfeld J. Chem. Phys. 154, 084302 (2021) Read the article → Potential energy surfaces for high-energy N + O2 collisions  Zoltan Varga, Yang Liu, Jun Li, Yuliya Paukku, Hua Guo, and Donald G. Truhlar J. Chem. Phys. 154, 084304 (2021) Read the article → Vibrational quenching of CN− in collisions with He and Ar  Barry Mant, Ersin Yurtsever, Lola González-Sánchez, Roland Wester, and Franco A. Gianturco J. Chem. Phys. 154, 084305 (2021) Read the article → Dynamics of the isotope exchange reaction of D with , H2D+, and D2H+    K. P. Bowen, P.-M. Hillenbrand, J. Liévin, D. W. Savin, and X. Urbain J. Chem. Phys. 154, 084307 (2021) Read the article → Can we define a unique microscopic pressure in inhomogeneous fluids?  Kaihang Shi, Erik E. Santiso, and Keith E. Gubbins J. Chem. Phys. 154, 084502 (2021) Read the article → Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures  Chad W. Priest, Jeffery A. Greathouse, Mark K. Kinnan, Patrick D. Burton, and Susan B. Rempe J. Chem. Phys. 154, 084503 (2021) Read the article → Effect of side chain modifications in imidazolium ionic liquids on the properties of the electrical double layer at a molybdenum disulfide electrode  Zheng Gong, and Agilio A. H. Padua J. Chem. Phys. 154, 084504 (2021) Read the article → (Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state  Sarah Blanck, Carles Martí, Sophie Loehlé, Stephan N. Steinmann, and Carine Michel J. Chem. Phys. 154, 084701 (2021) Read the article → Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure  Henglo Zhao, Guillaume Maurin, and Aziz Ghoufi J. Chem. Phys. 154, 084702 (2021) Read the article → Interfacial properties of binary mixtures of Lennard-Jones chains in planar interfaces by molecular dynamics simulation  Eder L. Granados-Bazán, Sergio E. Quiñones-Cisneros, and Ulrich K. Deiters J. Chem. Phys. 154, 084704 (2021) Read the article → Ion transport in nanopores with highly overlapping electric double layers  Yoav Green J. Chem. Phys. 154, 084705 (2021) Read the article → Effects of lattice constraints in coarse-grained protein models  Alfred C.K. Farris, Daniel T. Seaton, and David P. Landau J. Chem. Phys. 154, 084903 (2021) Read the article → Topological effects of phonons in GaN and AlGaN: A potential perspective for tuning phonon transport    Dao-Sheng Tang, and Bing-Yang Cao Journal of Applied Physics 129, 085102 (2021) Read the article → Topological transitions to Weyl states in bulk Bi2Se3: Effect of hydrostatic pressure and doping  Sudip Kumar Saha, Hrishit Banerjee, and Manoranjan Kumar Journal of Applied Physics 129, 085103 (2021) Read the article → Photoinduced trapping of charge at sulfur vacancies and copper ions in photorefractive Sn2P2S6 crystals  T. D. Gustafson, E. M. Golden, E. M. Scherrer, N. C. Giles, A. A. Grabar, S. A. Basun, D. R. Evans, J. E. Slagle, and L. E. Halliburton Journal of Applied Physics 129, 085702 (2021) Read the article → Erratum: "Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2() + N(4S) reaction at temperatures relevant to the hypersonic flight regime" [J. Chem. Phys. 142, 091104 (2015)]  Juan Carlos Castro-Palacio, Raymond J. Bemish, and Markus Meuwly J. Chem. Phys. 154, 089901 (2021) Read the article → Erratum: "Quantitative comparison of the magnetic proximity effect in Pt detected by XRMR and XMCD" [Appl. Phys. Lett. 118, 012407 (2021)]  Dominik Graulich, Jan Krieft, Anastasiia Moskaltsova, Johannes Demir, Tobias Peters, Tobias Pohlmann, Florian Bertram, Joachim Wollschläger, Jose R. L. Mardegan, Sonia Francoual, and Timo Kuschel Appl. Phys. Lett. 118, 089901 (2021) Read the article → Electronics and magnetic properties of p-block elements doped 2D buckled gallium nitride MGaN (M = Al, Si, P and S): A first-principles study  Keat Hoe Yeoh, Khian-Hooi Chew, Tiem Leong Yoon, Duu Sheng Ong, and Rusi AIP Conference Proceedings 2332, 110001 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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