Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2022 Quantum Chemistry My Settings Earthquake size: An example of a statistical distribution that lacks a well-defined mean    Takuya Okabe, and Jin Yoshimura American Journal of Physics 90, 501 (2022) Read the article → Oblique angle collisions of two pendulum balls  Rod Cross American Journal of Physics 90, 506 (2022) Read the article → Universality of dilute solutions of ring polymers in the thermal crossover region between θ and athermal solvents  Aritra Santra, and J. Ravi Prakash Journal of Rheology 66, 775 (2022) Read the article → Computational experiment in emitting nanostructures metal - Metal oxide under the bombing influence in a He-Ne mixture  D. K. Nikiforov, A. P. Korzhavyi, and A. V. Chelenko AIP Conference Proceedings 2467, 020006 (2022) Read the article → Gas-phase and liquid-phase ozonolysis of butadiene: Theoretical investigation  Boris E. Krisyuk, Alexey V. Mayorov, and Eldar A. Mamin AIP Conference Proceedings 2467, 020007 (2022) Read the article → Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates    Arundhati P. Deshmukh, Niklas Geue, Nadine C. Bradbury, Timothy L. Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen M. Sletten, Daniel Neuhauser, and Justin R. Caram Chem. Phys. Rev. 3, 021401 (2022) Read the article → Erratum: "Density functional theory study on the fluorination reactions of silicon and silicon dioxide surfaces using different fluorine-containing molecules" [J. Vac. Sci. Technol. A 37, 021001 (2019)]  Tanzia Chowdhury, Romel Hidayat, Tirta Rona Mayangsari, Jiyeon Gu, Hye-Lee Kim, Jongwan Jung, and Won-Jun Lee Journal of Vacuum Science & Technology A 40, 047001 (2022) Read the article → On numerical simulation of vibrations in radio-electronic structures  G. G. Yunusov, N. Q. Esanov, Sh. N. Almuratov, Sh. Ablokulov, and R. Sobirov AIP Conference Proceedings 2467, 060038 (2022) Read the article → Properties of high entropy borides synthesized via microwave-induced plasma    Bria Storr, Luke Moore, Kallol Chakrabarty, Zaheeruddin Mohammed, Vijaya Rangari, Cheng-Chien Chen, and Shane A. Catledge APL Materials 10, 061109 (2022) Read the article → Diversity of states in a chiral magnet nanocylinder    Andrii S. Savchenko, Fengshan Zheng, Nikolai S. Kiselev, Luyan Yang, Filipp N. Rybakov, Stefan Blügel, and Rafal E. Dunin-Borkowski APL Materials 10, 061110 (2022) Read the article → Size effect on optical and vibrational properties of van der Waals layered In4/3P2S6      Hailin Zhou, Ju Zhou, Shun Wang, Ping Li, Qiankun Li, Jinshuo Xue, Ziwen Zhou, Rui Wang, Yiqing Yu, Yuyan Weng, Fengang Zheng, Zhongguo Li, Sheng Ju, Liang Fang, and Lu You APL Materials 10, 061111 (2022) Read the article → Asymptotics for a singularly perturbed GUE, Painlevé III, double-confluent Heun equations, and small eigenvalues  Jianduo Yu, Chuanzhong Li, Mengkun Zhu, and Yang Chen J. Math. Phys. 63, 063504 (2022) Read the article → Resonant torque differential magnetometry with high frequency quartz oscillators  Guoxin Zheng, Dechen Zhang, Kuan-Wen Chen, John Singleton, and Lu Li Review of Scientific Instruments 93, 063907 (2022) Read the article → Na transport in bilayer MoS2 and MoS2-WS2 heterojunction with S vacancy defect: First-principles study      Jin Xiao, Juan Zhou, Ling-Na Chen, and Jian Chen AIP Advances 12, 065218 (2022) Read the article → Time–thermo-dynamics of anti-Stokes and Stokes scattering and luminescence in 1-nm silicon nanoparticles: Toward an optical nanorefrigerator    Munir H. Nayfeh, Huw Morgan, Ammar Nayfeh, Ersin Bahceci, and Laila Abuhassan AIP Advances 12, 065219 (2022) Read the article → Origin of uniaxial magnetic anisotropy in MnAlCx: A first-principles study    Riyajul Islam, Aszad Alam, and J. P. Borah AIP Advances 12, 065221 (2022) Read the article → Analysis of fatigue crack propagation mechanism of Ni3Al under supergravity at atomic size    Lei Ma, Peng Fei, Changsheng Li, and Wangyu Hu AIP Advances 12, 065223 (2022) Read the article → Enforcing detailed balance in the Borgnakke–Larsen redistribution method with temperature dependent relaxation models    Zakari Eckert, and Michael A. Gallis Physics of Fluids 34, 066118 (2022) Read the article → Quantum chemical analysis of the proton-catalyzed isomerization of 2.2.5.5-tetramethyl-1.3-dioxane to 1-oxo-2.2.6-trimethyl-4-oxaheptane  E. I. Kurilova, and E. A. Kantor AIP Conference Proceedings 2467, 080007 (2022) Read the article → Dielectric breakdown in HfO2 dielectrics: Using multiscale modeling to identify the critical physical processes involved in oxide degradation    Jack Strand, Paolo La Torraca, Andrea Padovani, Luca Larcher, and Alexander L. Shluger Journal of Applied Physics 131, 234501 (2022) Read the article → Impact of passivation on the Dirac cones of 2D topological insulators  Emeric Deylgat, Sabyasachi Tiwari, William G. Vandenberghe, and Bart Sorée Journal of Applied Physics 131, 235101 (2022) Read the article → The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials  Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, and Qi Yu J. Chem. Phys. 156, 240901 (2022) Read the article → Coherent state representation of thermal correlation functions with applications to rate theory    Eli Pollak, Sameernandan Upadhyayula, and Jian Liu J. Chem. Phys. 156, 244101 (2022) Read the article → Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation  Hadrien Vroylandt, and Pierre Monmarché J. Chem. Phys. 156, 244105 (2022) Read the article → Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation  S. Seyedraoufi, and Kristian Berland J. Chem. Phys. 156, 244106 (2022) Read the article → Flexible multipole moments in smooth particle mesh Ewald    Benjamin C. B. Symons, and Paul L. A. Popelier J. Chem. Phys. 156, 244107 (2022) Read the article → Substrate-supported nano-objects with high vibrational quality factors    Aurélien Crut Journal of Applied Physics 131, 244301 (2022) Read the article → Tunneling motion and splitting in the CH2OH radical: (Sub-)millimeter wave spectrum analysis  L. H. Coudert, O. Chitarra, J.-T. Spaniol, J.-C. Loison, M.-A. Martin-Drumel, and O. Pirali J. Chem. Phys. 156, 244301 (2022) Read the article → Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio  Vinay Vaibhav, Jürgen Horbach, and Pinaki Chaudhuri J. Chem. Phys. 156, 244501 (2022) Read the article → Topological descriptor of thermal conductivity in amorphous Si    Emi Minamitani, Takuma Shiga, Makoto Kashiwagi, and Ippei Obayashi J. Chem. Phys. 156, 244502 (2022) Read the article → Collective dynamics in a glass-former with Mari–Kurchan interactions  Yoshihiko Nishikawa, Atsushi Ikeda, and Ludovic Berthier J. Chem. Phys. 156, 244503 (2022) Read the article → Structure and interactions at the Mg(0001)/water interface: An ab initio study    R. M. Fogarty, B. X. Li, N. M. Harrison, and A. P. Horsfield J. Chem. Phys. 156, 244702 (2022) Read the article → The role of intramolecular relaxations on the structure and stability of vapor-deposited glasses  Aixi Zhang, Alex R. Moore, Haoqiang Zhao, Shivajee Govind, Sarah E. Wolf, Yi Jin, Patrick J. Walsh, Robert A. Riggleman, and Zahra Fakhraai J. Chem. Phys. 156, 244703 (2022) Read the article → Multiscale simulation unravels the light-regulated reversible inhibition of dihydrofolate reductase by phototrexate  Ruibin Liang, and Amirhossein Bakhtiiari J. Chem. Phys. 156, 245102 (2022) Read the article → Investigation of the Schoch effect based on acoustic collective surface oscillation  Huiping Feng, Yuanwei Yao, Xin Zhang, Fugen Wu, and Yafei Cao Journal of Applied Physics 131, 245302 (2022) Read the article → Modeling of thickness-dependent energy level alignment at organic and inorganic semiconductor interfaces  Jin-Peng Yang, Hai-Tao Chen, and Gong-Bin Tang Journal of Applied Physics 131, 245501 (2022) Read the article → Properties of AgBiI4 using high through-put DFT and machine learning methods  Victor T. Barone, Blair R. Tuttle, and Sanjay V. Khare Journal of Applied Physics 131, 245701 (2022) Read the article → High-frequency conductivity and temperature dependence of electron effective mass in AlGaN/GaN heterostructures  Vadym V. Korotyeyev, Vyacheslav A. Kochelap, Vladyslav V. Kaliuzhnyi, and Alexander E. Belyaev Appl. Phys. Lett. 120, 252103 (2022) Read the article → Enhanced second harmonic Hall resistance in in-plane synthetic antiferromagnets  Libai Zhu, Xiaoguang Xu, Tanzhao Zhang, Mengxi Wang, Kangkang Meng, Yong Wu, Jikun Chen, and Yong Jiang Appl. Phys. Lett. 120, 252404 (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. 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