Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2021 Quantum Chemistry My Settings Scattering problems via real-time wave packet scattering    M. Staelens, and F. Marsiglio American Journal of Physics 89, 693 (2021) Read the article → Nonlinear rheometry of entangled polymeric rings and ring-linear blends    Daniele Parisi, Maria Kaliva, Salvatore Costanzo, Qian Huang, Pierre J. Lutz, Junyoung Ahn, Taihyun Chang, Michael Rubinstein, and Dimitris Vlassopoulos Journal of Rheology 65, 695 (2021) Read the article → Structure and dynamics of large ring polymers  Margarita Kruteva, Jürgen Allgaier, Michael Monkenbusch, Ingo Hoffmann, and Dieter Richter Journal of Rheology 65, 713 (2021) Read the article → Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains  Renjie Chen, Shivraj B. Kotkar, Ryan Poling-Skutvik, Michael P. Howard, Arash Nikoubashman, Jacinta C. Conrad, and Jeremy C. Palmer Journal of Rheology 65, 745 (2021) Read the article → Dynamics and rheology of ring-linear blend semidilute solutions in extensional flow. Part I: Modeling and molecular simulations  Charles D. Young, Yuecheng Zhou, Charles M. Schroeder, and Charles E. Sing Journal of Rheology 65, 757 (2021) Read the article → Structure and transport phenomena of non-aqueous electrolyte in Al ion batteries -Study by molecular dynamics-  S. Matsunaga AIP Conference Proceedings 2380, 020001 (2021) Read the article → Intramolecular hydrogen bond and vibrational spectroscopic study of cellulose oligosaccharide using density functional theory  Agung B. Pambudi, Arif Priyangga, Djoko Hartanto, and Lukman Atmaja AIP Conference Proceedings 2349, 020046 (2021) Read the article → Computational investigation of interaction between β-cyclodextrin and hydroxychloroquine  Atthar L. Ivansyah AIP Conference Proceedings 2349, 020051 (2021) Read the article → Theoretical investigation of interaction between hydroxypropyl-β-cyclodextrin and hydroxychloroquine  Atthar L. Ivansyah AIP Conference Proceedings 2349, 020052 (2021) Read the article → Computational study of methylene blue on nickel doped ZnO cluster  Nanik I. Oktavianti, Garcelina R. Anindika, Atthar L. Ivansyah, Hendro Juwono, and Yuly Kusumawati AIP Conference Proceedings 2349, 020063 (2021) Read the article → Functionalization of single-walled carbon nanotubes with a HNO3/H2SO4 mixture through different treatments: A DFT supported study  Herbi Yuliantoro, Yuni Kusumastuti, Aswati Mindaryani, Murni Handayani, and Rochmadi AIP Conference Proceedings 2349, 020071 (2021) Read the article → Alkali metal doped ZnO nanoclusters for methylene blue photodegradation: Computational studies  Garcelina R. Anindika, Nanik I. Oktavianti, Atthar L. Ivansyah, Arif Fadlan, and Yuly Kusumawati AIP Conference Proceedings 2349, 020074 (2021) Read the article → Quantum-chemical study of CdSe/CdS core/shell and CdSe/CdS/ZnS core/shell/shell quantum dots with different layers ratio  K. A. Romanova, and Y. G. Galyametdinov AIP Conference Proceedings 2380, 060001 (2021) Read the article → Recent advances in tunable spin–orbit coupling using ferroelectricity    Mei Fang, Wenchao Zhang, Xiaoyu Wu, Wang Guo, Huayan Xia, Yutai Wang, Wenbin Wang, and Jian Shen APL Materials 9, 060704 (2021) Read the article → Slippery-sticky transition of interfacial fluid slip  Thiago F. Viscondi, Adriano Grigolo, Iberê L. Caldas, and Julio R. Meneghini Physics of Fluids 33, 062012 (2021) Read the article → Dynamics and stress relaxation of bidisperse polymer melts with unentangled and moderately entangled chains    Oluseye Adeyemi, Shiping Zhu, and Li Xi Physics of Fluids 33, 063105 (2021) Read the article → Monte Carlo analyses of the fusion neutron and gamma signals from the chromium self-powered detector  Prasoon Raj, Maurizio Angelone, Ulrich Fischer, and Axel Klix Review of Scientific Instruments 92, 063307 (2021) Read the article → Wave redirection, localization, and non-reciprocity in a dissipative nonlinear lattice by macroscopic Landau–Zener tunneling: Experimental results    A. Kanj, C. Wang, A. Mojahed, A. Vakakis, and S. Tawfick AIP Advances 11, 065328 (2021) Read the article → Navier–Stokes equations with rovibrational state-resolved transport flux closure  Sharanya Subramaniam, and Kelly A. Stephani Physics of Fluids 33, 067117 (2021) Read the article → Perspective on integrating machine learning into computational chemistry and materials science  Julia Westermayr, Michael Gastegger, Kristof T. Schütt, and Reinhard J. Maurer J. Chem. Phys. 154, 230903 (2021) Read the article → Branching and phase corrected surface hopping: A benchmark of nonadiabatic dynamics in multilevel systems  Cancan Shao, Jiabo Xu, and Linjun Wang J. Chem. Phys. 154, 234109 (2021) Read the article → Improving half-projected spin-contaminated wave functions by multi-configuration perturbation theory  Zsuzsanna É. Mihálka, Ágnes Szabados, and Péter R. Surján J. Chem. Phys. 154, 234110 (2021) Read the article → Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study  Nicholas Humphrey, Selin Bac, and Shaama Mallikarjun Sharada J. Chem. Phys. 154, 234709 (2021) Read the article → Thermal conductivity of short tungsten disulfide nanotubes: A molecular dynamics study  Jing Wan, Cong Tan, Yan Rong, Lan Zhang, and Hai-Fang Cai Journal of Applied Physics 129, 235110 (2021) Read the article → Orbital optimization in nonorthogonal multiconfigurational self-consistent field applied to the study of conical intersections and avoided crossings  Andrew D. Mahler, and Lee M. Thompson J. Chem. Phys. 154, 244101 (2021) Read the article → Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model  Ariel Gale, Eugen Hruska, and Fang Liu J. Chem. Phys. 154, 244103 (2021) Read the article → The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential  Wei Chen, and Liang-Sheng Li Journal of Applied Physics 129, 244104 (2021) Read the article → Phase field study on the effect of substrate elasticity on tip-force-induced domain switching in ferroelectric thin films  Jingyuan Li, Weiming Xiong, Xiang Huang, Weijin Chen, and Yue Zheng Journal of Applied Physics 129, 244105 (2021) Read the article → Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state  Johannes Eller, Tanja Matzerath, Thijs van Westen, and Joachim Gross J. Chem. Phys. 154, 244106 (2021) Read the article → Machine learned Hückel theory: Interfacing physics and deep neural networks  Tetiana Zubatiuk, Benjamin Nebgen, Nicholas Lubbers, Justin S. Smith, Roman Zubatyuk, Guoqing Zhou, Christopher Koh, Kipton Barros, Olexandr Isayev, and Sergei Tretiak J. Chem. Phys. 154, 244108 (2021) Read the article → Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: A mode-resolved picture and the effect of molecular size  Timothy J. H. Hele, Bartomeu Monserrat, and Antonios M. Alvertis J. Chem. Phys. 154, 244109 (2021) Read the article → Combined experimental and theoretical study on photoionization cross sections of benzonitrile and o/m/p-cyanotoluene  Jiabin Huang, Can Huang, Xiaoqing Wu, Qifeng Hou, Guangjun Tian, Jiuzhong Yang, and Feng Zhang J. Chem. Phys. 154, 244301 (2021) Read the article → Photo-dissociation mechanism of trifluoroacetyl chloride in the gas phase: AIMS dynamic simulations  Yuxia Hao, Lihong Liu, and Wei-Hai Fang J. Chem. Phys. 154, 244303 (2021) Read the article → Multireference calculations on the ground and lowest excited states and dissociation energy of LuF  Nuno M. S. Almeida, Timothé R. L. Melin, and Angela K. Wilson J. Chem. Phys. 154, 244304 (2021) Read the article → Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water  Stephen J. Cox, Kranthi K. Mandadapu, and Phillip L. Geissler J. Chem. Phys. 154, 244502 (2021) Read the article → Hydrogen-bond network distortion of water in the soft confinement of Nafion membrane  M. Plazanet, I. Morfin, V. Honkimäki, T. Buslaps, C. Petrillo, and F. Sacchetti J. Chem. Phys. 154, 244503 (2021) Read the article → Phase separation property of a hydrophobic deep eutectic solvent–water binary mixture: A molecular dynamics simulation study  Rabindranath Paul, Aritra Mitra, and Sandip Paul J. Chem. Phys. 154, 244504 (2021) Read the article → Tuning the electronic band structure of metal surfaces for enhancing high-order harmonic generation  Hicham Agueny J. Chem. Phys. 154, 244702 (2021) Read the article → Cisplatin uptake and release in pH sensitive zeolitic imidazole frameworks    Megan J. Thompson, Stephen A. Wells, and Tina Düren J. Chem. Phys. 154, 244703 (2021) Read the article → Spatial arrangements of spherical nanoparticles on lipid vesicles  Eric J. Spangler, and Mohamed Laradji J. Chem. Phys. 154, 244902 (2021) Read the article → One-dimensional yttrium silicide electride (Y5Si3:e−) for encapsulation of volatile fission products  Navaratnarajah Kuganathan, Alexander Chroneos, and Robin W. Grimes Journal of Applied Physics 129, 245105 (2021) Read the article → Three-dimensional acoustic lensing with a bubbly diamond metamaterial  Maxime Lanoy, Fabrice Lemoult, Geoffroy Lerosey, Arnaud Tourin, Valentin Leroy, and John H. Page Journal of Applied Physics 129, 245107 (2021) Read the article → Understanding supercooling mechanism in sodium sulfate decahydrate phase-change material  Monojoy Goswami, Navin Kumar, Yuzhan Li, Jason Hirschey, Tim J. LaClair, Damilola O. Akamo, Sara Sultan, Orlando Rios, Kyle R. Gluesenkamp, and Samuel Graham Journal of Applied Physics 129, 245109 (2021) Read the article → Effects of hot spot distance on explosive ignition and reaction growth: A reactive molecular dynamics simulation study  Ruqin Liu, Shujuan Wang, Xiaona Huang, Yushi Wen, Xiaogan Dai, Yanqing Wu, and Fenglei Huang Journal of Applied Physics 129, 245903 (2021) Read the article → Multiband superbackscattering via mode superposition in a single dielectric particle  Alexander W. Powell, Alastair P. Hibbins, and J. Roy Sambles Appl. Phys. Lett. 118, 251107 (2021) Read the article → Selective observation of transverse optical phonons of Au modes to evaluate free charge carrier parameters in β-Ga2O3 substrate and homoepitaxial film  Takeyoshi Onuma, Kohei Sasaki, Tomohiro Yamaguchi, Tohru Honda, Akito Kuramata, Shigenobu Yamakoshi, and Masataka Higashiwaki Appl. Phys. Lett. 118, 252101 (2021) Read the article → Self-formation of high-field domain in epitaxial ZnO and its suppression in ZnO/MgZnO heterostructure  E. Šermukšnis, J. Liberis, A. Šimukovič, A. Matulionis, K. Ding, V. Avrutin, Ü. Özgür, and H. Morkoç Appl. Phys. Lett. 118, 252102 (2021) Read the article → Li-based selenized Cu2ZnSnS4 surface: Possible route to overcoming voc-deficit of kesterite solar cells  Ke Zhao, Huiwen Xiang, Yingru Cui, Rui Zhu, Chengyan Liu, and Yu Jia Appl. Phys. Lett. 118, 252106 (2021) Read the article → Broad magnetic anisotropy regulation in as-deposited Pt/Co/MgO multilayers by tuning electronic coordination  Yongkang Zhao, Yukun Li, Fei Meng, Shuai Xie, Xiulan Xu, Baohe Li, Chun Feng, and Guanghua Yu Appl. Phys. Lett. 118, 252401 (2021) Read the article → Interface-driven electrical magnetochiral anisotropy in Pt/PtMnGa bilayers  K. K. Meng, J. K. Chen, J. Miao, X. G. Xu, and Y. Jiang Appl. Phys. Lett. 118, 252403 (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. 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