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 Revisiting Standing Waves on a Circular Path  Peter Riggs The Physics Teacher 59, 100 (2021) Read the article → Solution to the December, 2020 Challenge Good-bye, 2020!  Boris Korsunsky The Physics Teacher 59, A137 (2021) Read the article → "What Causes the Pauli Exclusion Principle?" Visualizing PEP via Eugene Khutoryansky's Animated Wavefunctions in a Square Well  Dan MacIsaac The Physics Teacher 59, 142 (2021) Read the article → Wall slip and bulk yielding in soft particle suspensions  Gerhard Jung, and Suzanne M. Fielding Journal of Rheology 65, 199 (2021) Read the article → Label-free monitoring of immuno-specific interactions of adsorbed multilayer of proteins      Pazhanisami Peranantham, Kadalore Ramalingam Gopi, and Yekkoni Lakshmanan Jeyachandran Biointerphases 16, 011009 (2021) Read the article → Theory of magnetization of n-type Pb1-xGdxS diluted magnetic semiconductor  Hitoram Roy, and R. L. Hota AIP Conference Proceedings 2327, 020001 (2021) Read the article → Optical and physical properties of hydrocarbons with metal impurities in the warm dense matter regime  Yu Cao, Yanyun Chu, Zhen Wang, Jianmin Qi, Lin Zhou, and Zhenghong Li Physics of Plasmas 28, 022705 (2021) Read the article → Scattering of slow electron from hydrogen atom in non-ideal classical plasmas: Zero-energy resonances  Biswajit Das, and Arijit Ghoshal Physics of Plasmas 28, 023506 (2021) Read the article → Extending correlation functions of molecular dynamics simulation by Kovalenko–Hirata and Kobryn–Gusarov–Kovalenko closures for monatomic Lennard-Jones solvent and its application to a calculation of solvation      Tatsuhiko Miyata, Shunsuke Nishida, and Yu Ogasawara AIP Advances 11, 025026 (2021) Read the article → Jahn–Teller distortions in (Co1–xCux)Cr2O4 (x = 0.5, 0.25) nanoparticles: Structural, magnetic and electronic properties    P. Mohanty, C. J. Sheppard, B. P. Doyle, E. Carleschi, and A. R. E. Prinsloo AIP Advances 11, 025113 (2021) Read the article → Reduction of Nd moments and local magnetic anisotropy in Nd2Fe14B single crystals    H. Sato, Y. Kubo, T. Yoshioka, H. Tsuchiura, Y. Mizuno, K. Koike, K. Takahashi, and H. Kato AIP Advances 11, 025224 (2021) Read the article → GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method    Yutaka Nikaido, Tom Ichibha, Kousuke Nakano, Kenta Hongo, and Ryo Maezono AIP Advances 11, 025225 (2021) Read the article → Solution of two-electron Schrödinger equations using a residual minimization method and one-dimensional basis functions    Faiz Ur Rahman, Yanoar Pribadi Sarwono, and Rui-Qin Zhang AIP Advances 11, 025228 (2021) Read the article → Size dependence of charge order and magnetism in Sm0.35Ca0.65MnO3    Lora Rita Goveas, K. S. Bhagyashree, K. N. Anuradha, and S. V. Bhat AIP Advances 11, 025313 (2021) Read the article → Kinetic properties of bio-molecules by different noises in the two-dimensional free-energy model    Yue Zheng, and Junjun Xu AIP Advances 11, 025318 (2021) Read the article → Role of symmetry mismatch, charge transfer and low dimensionality in the magnetic order of CaMnO3/SrTiO3 ultrathin heterostructures    M. A. Barral, A. M. Llois, and S. Di Napoli AIP Advances 11, 025319 (2021) Read the article → Non-equilibrium behavior of large-scale axial vortex cores    Robert L. Ash, and Irfan R. Zardadkhan AIP Advances 11, 025320 (2021) Read the article → High quantum efficiency GaAs photocathodes activated with Cs, O2, and Te          Jyoti Biswas, Erdong Wang, Mengjia Gaowei, Wei Liu, Omer Rahman, and Jerzy T. Sadowski AIP Advances 11, 025321 (2021) Read the article → Magnetoelectric and multiferroic properties of spinels  Athinarayanan Sundaresan, and N. V. Ter-Oganessian Journal of Applied Physics 129, 060901 (2021) Read the article → r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications  Sebastian Ehlert, Uwe Huniar, Jinliang Ning, James W. Furness, Jianwei Sun, Aaron D. Kaplan, John P. Perdew, and Jan Gerit Brandenburg J. Chem. Phys. 154, 061101 (2021) Read the article → High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials  Prakriti Kayastha, and Raghunathan Ramakrishnan J. Chem. Phys. 154, 061102 (2021) Read the article → Anisotropic dielectric functions, band-to-band transitions, and critical points in α-Ga2O3  Matthew Hilfiker, Rafał Korlacki, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Ufuk Kilic, Megan Stokey, and Mathias Schubert Appl. Phys. Lett. 118, 062103 (2021) Read the article → Polarization tunable Rashba effect in 2D LiAlTe2  K. Y. Mak, L. L. Tao, and Y. Zhou Appl. Phys. Lett. 118, 062404 (2021) Read the article → Amplifying spin waves along Néel domain wall by spin–orbit torque  Xiangjun Xing, T. Wang, and Yan Zhou Appl. Phys. Lett. 118, 062405 (2021) Read the article → Exchange interactions in topological/antiferromagnetic heterostructures  RongRong Chen, Shuang Dou, V. S. Stepanyuk, DeSheng Xue, ChengLong Jia, and Kun Tao Appl. Phys. Lett. 118, 062410 (2021) Read the article → Elastic properties assessment in the multiferroic BiFeO3 by pump and probe method    Pierre Hemme, Philippe Djemia, Pauline Rovillain, Yann Gallais, Alain Sacuto, Anne Forget, Dorothée Colson, Eric Charron, Bernard Perrin, Laurent Belliard, and Maximilien Cazayous Appl. Phys. Lett. 118, 062902 (2021) Read the article → Analog of electromagnetically induced transparency in metasurfaces composed of identical dielectric disks  Saeid Jamilan, George Semouchkin, and Elena Semouchkina Journal of Applied Physics 129, 063101 (2021) Read the article → Long-time stable colloidal Zn–Ag–In–S quantum dots with tunable midgap-involved emission  Zahra Sabzevari, Reza Sahraei, Nawzad Nadhim Jawhar, Ahmet Faruk Yazici, Evren Mutlugun, and Ehsan Soheyli Journal of Applied Physics 129, 063107 (2021) Read the article → Role of 3d–4f exchange interaction and local anti-site defects in the magnetic and magnetocaloric properties of double perovskite Ho2CoMnO6 compound  Dipak Mazumdar, and I. Das Journal of Applied Physics 129, 063901 (2021) Read the article → Experimental and theoretical study of magnetization and magnetocaloric effect in Nd1−xSmxFeO3  Sarita Rajput, Padmanabhan B., Ankita Singh, M. Anas, V. K. Malik, and T. Maitra Journal of Applied Physics 129, 063902 (2021) Read the article → Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set  Jie Liu, Wei Hu, and Jinlong Yang J. Chem. Phys. 154, 064101 (2021) Read the article → Resolution of the identity approximation applied to PNOF correlation calculations  Juan Felipe Huan Lew-Yee, Mario Piris, and Jorge M. del Campo J. Chem. Phys. 154, 064102 (2021) Read the article → r2SCAN-3c: A "Swiss army knife" composite electronic-structure method    Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 064103 (2021) Read the article → Modeling solvation effects on absorption and fluorescence spectra of indole in aqueous solution  Salsabil Abou-Hatab, Vincenzo Carnevale, and Spiridoula Matsika J. Chem. Phys. 154, 064104 (2021) Read the article → Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping  Adam A. L. Michalchuk, Jack Hemingway, and Carole A. Morrison J. Chem. Phys. 154, 064105 (2021) Read the article → A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides  Alejandro Gallo, Felix Hummel, Andreas Irmler, and Andreas Grüneis J. Chem. Phys. 154, 064106 (2021) Read the article → Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order    Mikael Scott, Dirk R. Rehn, Sonia Coriani, Patrick Norman, and Andreas Dreuw J. Chem. Phys. 154, 064107 (2021) Read the article → Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states  Tamara Husch, Jiace Sun, Lixue Cheng, Sebastian J. R. Lee, and Thomas F. Miller J. Chem. Phys. 154, 064108 (2021) Read the article → A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study  Joonho Lee, Miguel A. Morales, and Fionn D. Malone J. Chem. Phys. 154, 064109 (2021) Read the article → Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties  Junzi Liu, Xuechen Zheng, Ayush Asthana, Chaoqun Zhang, and Lan Cheng J. Chem. Phys. 154, 064110 (2021) Read the article → Theoretical investigation of a novel xylene-based light-driven unidirectional molecular motor  F. Romeo-Gella, I. Corral, and S. Faraji J. Chem. Phys. 154, 064111 (2021) Read the article → Boron dangling bonds in a monolayer of hexagonal boron nitride  Mark E. Turiansky, and Chris G. Van de Walle Journal of Applied Physics 129, 064301 (2021) Read the article → The Raman jet spectrum of trans-formic acid and its deuterated isotopologs: Combining theory and experiment to extend the vibrational database    Arman Nejad, and Edwin L. Sibert J. Chem. Phys. 154, 064301 (2021) Read the article → Density functional theory and thermodynamics analysis of MAl12 Keggin substitution reactions: Insights into ion incorporation and experimental confirmation  Jennifer L. Bjorklund, Mohammad Shohel, Joseph W. Bennett, Jack A. Smith, Margaret E. Carolan, Ethan Hollar, Tori Z. Forbes, and Sara E. Mason J. Chem. Phys. 154, 064303 (2021) Read the article → Energy exchange rate coefficients from vibrational inelastic O2() + O2() collisions on a new spin-averaged potential energy surface  Qizhen Hong, Quanhua Sun, Fernando Pirani, Mónica A. Valentín-Rodríguez, Ramón Hernández-Lamoneda, Cecilia Coletti, Marta I. Hernández, and Massimiliano Bartolomei J. Chem. Phys. 154, 064304 (2021) Read the article → Nonadiabatic phenomena in molecular vibrational polaritons  Tamás Szidarovszky, Péter Badankó, Gábor J. Halász, and Ágnes Vibók J. Chem. Phys. 154, 064305 (2021) Read the article → Infrared spectroscopy of RG–Co+(H2O) complexes (RG = Ar, Ne, He): The role of rare gas "tag" atoms  Joshua H. Marks, Evangelos Miliordos, and Michael A. Duncan J. Chem. Phys. 154, 064306 (2021) Read the article → Time-dependent momentum expectation values from different quantum probability and flux densities  Thomas Schaupp, Klaus Renziehausen, Ingo Barth, and Volker Engel J. Chem. Phys. 154, 064307 (2021) Read the article → On the role of hydrogen-bond exchanges in the spectral diffusion of water  Zeke A. Piskulich, Damien Laage, and Ward H. Thompson J. Chem. Phys. 154, 064501 (2021) Read the article → Automated fragmentation quantum mechanical calculation of 13C and 1H chemical shifts in molecular crystals  Man Shi, Xinsheng Jin, Zheng Wan, and Xiao He J. Chem. Phys. 154, 064502 (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. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.