Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2022 Quantum Chemistry My Settings Synthesis, characterization, and computational study of star shape compounds  Hussein Abood Idham, Hanaa Kaain Salih, and Ibtisam Khalifa Jassim AIP Conference Proceedings 2450, 020009 (2022) Read the article → A near-field study of VO2/(100)TiO2 film and its crack-induced strain relief  Xinzhong Chen, Salinporn Kittiwatanakul, Yinke Cheng, Tetiana V. Slusar, Alexander S. Mcleod, Zhuoqi Li, Hyun-Tak Kim, D. N. Basov, and Mengkun Liu Appl. Phys. Lett. 121, 021902 (2022) Read the article → Mn environment in doped SrTiO3 revealed by first-principles calculation of hyperfine splittings    Gil M. Repa, and Lisa A. Fredin Appl. Phys. Lett. 121, 022401 (2022) Read the article → A classical model for three-body interactions in aqueous ionic systems    Kristina M. Herman, Anthony J. Stone, and Sotiris S. Xantheas J. Chem. Phys. 157, 024101 (2022) Read the article → First-principles indicators of ferroic parameters in epitaxial BiFeO3 and BiCrO3  Michael R. Walden, Cristian V. Ciobanu, and Geoff L. Brennecka Journal of Applied Physics 132, 024102 (2022) Read the article → Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole  Subrata Jana, Lucian A. Constantin, Szymon Śmiga, and Prasanjit Samal J. Chem. Phys. 157, 024102 (2022) Read the article → Automated workflow for computation of redox potentials, acidity constants, and solvation free energies accelerated by machine learning  Feng Wang, and Jun Cheng J. Chem. Phys. 157, 024103 (2022) Read the article → Laser cooling and electronic structure of Be halide anions BeX− (X = Cl, Br, F, and I)    Amal Madi, Nayla El-Kork, Israa Zeid, and Mahmoud Korek J. Chem. Phys. 157, 024104 (2022) Read the article → Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides  Nuno M. S. Almeida, Timothé R. L. Melin, Sasha C. North, Bradley K. Welch, and Angela K. Wilson J. Chem. Phys. 157, 024105 (2022) Read the article → Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian  Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Andreas Erbs Hillers-Bendtsen, Kurt V. Mikkelsen, Jeppe Olsen, and Poul Jørgensen J. Chem. Phys. 157, 024106 (2022) Read the article → Cluster perturbation theory. VII. The convergence of cluster perturbation expansions  Jeppe Olsen, Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Nicolai Machholdt Høyer, Kurt V. Mikkelsen, and Poul Jørgensen J. Chem. Phys. 157, 024107 (2022) Read the article → Cluster perturbation theory. VIII. First order properties for a coupled cluster state  Andreas Erbs Hillers-Bendtsen, Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Kurt V. Mikkelsen, Jeppe Olsen, and Poul Jørgensen J. Chem. Phys. 157, 024108 (2022) Read the article → Free-energy transduction in chemical reaction networks: From enzymes to metabolism  Artur Wachtel, Riccardo Rao, and Massimiliano Esposito J. Chem. Phys. 157, 024109 (2022) Read the article → Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method    Andreas Hulm, Johannes C. B. Dietschreit, and Christian Ochsenfeld J. Chem. Phys. 157, 024110 (2022) Read the article → Atoms and interatomic bonding synergism inherent in molecular electronic wave functions  Klaus Ruedenberg J. Chem. Phys. 157, 024111 (2022) Read the article → Multireference configuration interaction study of the predissociation of C2 via its F1Πu state  Zhongxing Xu, S. R. Federman, William M. Jackson, Cheuk-Yiu Ng, Lee-Ping Wang, and Kyle N. Crabtree J. Chem. Phys. 157, 024302 (2022) Read the article → Ab initio machine learning of phase space averages    Jan Weinreich, Dominik Lemm, Guido Falk von Rudorff, and O. Anatole von Lilienfeld J. Chem. Phys. 157, 024303 (2022) Read the article → Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes  Daniel Muñoz-Santiburcio J. Chem. Phys. 157, 024504 (2022) Read the article → Molecular dynamics study of water and ion behaviors of mixed salts solutions on extended quartz surface    Bin Liu, Yun Yao, Qiang Li, Panpan Lan, Yun Fan, and Wenxian Li Journal of Applied Physics 132, 024701 (2022) Read the article → Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms  Yi Xie, Daniel G. A. Smith, and C. David Sherrill J. Chem. Phys. 157, 024801 (2022) Read the article → Crystal structure deformation and phase transition of AlScN thin films in whole Sc concentration range  Shiro Satoh, Koichi Ohtaka, Takehito Shimatsu, and Shuji Tanaka Journal of Applied Physics 132, 025103 (2022) Read the article → Boundary conditions for molecular simulations of isolated elastic defects. Case study: The ⟨111⟩ screw dislocation in bcc W  Camilla Savvidi, Georges Evangelakis, and Vassilis Pontikis Journal of Applied Physics 132, 025104 (2022) Read the article → The Schottky emission effect: A critical examination of a century-old model  Ernest Y. Wu, and Baozhen Li Journal of Applied Physics 132, 025105 (2022) Read the article → Modified divacancies in 4H-SiC  N. T. Son, D. Shafizadeh, T. Ohshima, and I. G. Ivanov Journal of Applied Physics 132, 025703 (2022) Read the article → Impact of the current density on paramagnetic NMR properties      Yannick J. Franzke, and Christof Holzer J. Chem. Phys. 157, 031102 (2022) Read the article → Small ionic radii limit time step in Martini 3 molecular dynamics simulations    Balázs Fábián, Sebastian Thallmair, and Gerhard Hummer J. Chem. Phys. 157, 034101 (2022) Read the article → A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules  Yuan Xu, Shu Zhang, Erik Lindahl, Ran Friedman, Wei Wu, and Peifeng Su J. Chem. Phys. 157, 034104 (2022) Read the article → The nature of the polar covalent bond  Lili Zhao, Sudip Pan, and Gernot Frenking J. Chem. Phys. 157, 034105 (2022) Read the article → Computational studies of structural, energetic, and electronic properties of pure Pt and Mo and mixed Pt/Mo clusters: Comparative analysis of characteristics and trends  Aslihan Sumer, and Julius Jellinek J. Chem. Phys. 157, 034301 (2022) Read the article → Selective amorphization of SiGe in Si/SiGe nanostructures via high energy Si+ implant    Emily M. Turner, Quinn Campbell, Ibrahim Avci, William J. Weber, Ping Lu, George T. Wang, and Kevin S. Jones Journal of Applied Physics 132, 034301 (2022) Read the article → High-resolution CH stretch spectroscopy of jet-cooled cyclopentyl radical: First insights into equilibrium structure, out-of-plane puckering, and IVR dynamics  Andrew Kortyna, Melanie A. R. Reber, and David J. Nesbitt J. Chem. Phys. 157, 034302 (2022) Read the article → Modeling of a vertical tunneling transistor based on Gr-hBN-χ3 borophene heterostructure  Reza Abbasi, Rahim Faez, Ashkan Horri, and Mohammad Kazem Moravvej-Farshi Journal of Applied Physics 132, 034302 (2022) Read the article → Semi-experimental equilibrium (reSE) and theoretical structures of hydrazoic acid (HN3)  Andrew N. Owen, Nitai P. Sahoo, Brian J. Esselman, John F. Stanton, R. Claude Woods, and Robert J. McMahon J. Chem. Phys. 157, 034303 (2022) Read the article → Brittle yielding in supercooled liquids below the critical temperature of mode coupling theory  Konstantin Lamp, Niklas Küchler, and Jürgen Horbach J. Chem. Phys. 157, 034501 (2022) Read the article → Orientational wetting and dynamical correlations toward glass transition on the surface of imidazolium-based ionic liquids  Min Liu, Huashan Liu, and Hailong Peng J. Chem. Phys. 157, 034701 (2022) Read the article → Effect of Ca2+ binding states of calmodulin on the conformational dynamics and force responses of myosin lever arm  Yichao Wu, Yangyang Zhang, Xiulian Xu, and Wei Wang J. Chem. Phys. 157, 035101 (2022) Read the article → Shallow trap mediated temperature-dependent exciton and Mn2+ photoluminescence in CsPbCl3:Mn2+ nanocrystals  Heng Guo, Yizhi Zhu, Jinping Chen, Xiaoyu Xie, Qingsong Jiang, Chunxiang Xu, Qiannan Cui, and Zengliang Shi Journal of Applied Physics 132, 035102 (2022) Read the article → Revisiting W–ZrC interfaces: A first principles study  Saikat Mukhopadhyay, and Brian D. Wirth Journal of Applied Physics 132, 035301 (2022) Read the article → Surface segregation and relaxation in free-standing Ni1–xCux alloy nanofilms  Xiang Ji, Sheng Sun, and Tong-Yi Zhang Journal of Applied Physics 132, 035303 (2022) Read the article → An in-depth investigation of the microstructural evolution and dynamic properties of Zr77Rh23 metallic liquids and glasses: A molecular dynamics simulation study  Murat Celtek Journal of Applied Physics 132, 035902 (2022) Read the article → Evaluation of vibrational energies and wave functions of CO2 on a quantum computer  Erik Lötstedt, Kaoru Yamanouchi, and Yutaka Tachikawa AVS Quantum Sci. 4, 036801 (2022) Read the article → Transition of the generation mechanism of high-order harmonics in an extended neon system    Jingli Gao, Difa Ye, Jie Liu, and Wei Kang Matter and Radiation at Extremes 7, 044403 (2022) Read the article → Adsorption and surface reaction of isopropyl alcohol on SiO2 surfaces  Takezo Mawaki, Akinobu Teramoto, Katsutoshi Ishii, Yoshinobu Shiba, Rihito Kuroda, Tomoyuki Suwa, Shuji Azumo, Akira Shimizu, Kota Umezawa, Yasuyuki Shirai, and Shigetoshi Sugawa Journal of Vacuum Science & Technology A 40, 053201 (2022) Read the article → Photoionization of helium atom embedded in classical non-ideal plasma at high non-relativistic photon energies  Netai Das, Biswajit Das, and Arijit Ghoshal Physics of Plasmas 29, 073505 (2022) Read the article → Research on coupled cavity mechanical tuning extended interaction oscillator with broad tuning range  Jie Qing, Xinjian Niu, Yinghui Liu, Guo Guo, and Hongfu Li Review of Scientific Instruments 93, 074704 (2022) Read the article → Room temperature emission spectroscopy of GeSn waveguides under optical pumping    Z. Li, Y. Zhao, J. D. Gallagher, D. Lombardo, A. Sarangan, Imad Agha, J. Kouvetakis, J. Menéndez, and J. Mathews AIP Advances 12, 075016 (2022) Read the article → Enhanced acidic gas adsorption performance of arsenene by Pt mediation    Xiaoou Zhang AIP Advances 12, 075108 (2022) Read the article → Molecular dynamics investigation of the vaporization characteristics of n-alkane blended fuels under different ambient conditions    Yanzhi Zhang, Feilong Chen, Ming Jia, Zhixia He, and Ping Yi AIP Advances 12, 075309 (2022) Read the article → Precession resonance of Rossby wave triads and the generation of low-frequency atmospheric oscillations  B. Raphaldini, P. S. Peixoto, A. S. W. Teruya, C. F. M. Raupp, and M. D. Bustamante Physics of Fluids 34, 076604 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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