Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 01 January 2022 Quantum Chemistry My Settings Electronic structure and anion engineering for perovskite oxysulfide BaTi(O,S)3  Jingjing Liu, Sa Zhang, Ming Jiang, Haiyan Xiao, Shan Feng, and Liang Qiao Journal of Vacuum Science & Technology A 40, 012801 (2022) Read the article → Adsorption of CO2 on Fe-montmorillonite: A density functional theory study  Triati Dewi Kencana Wungu, Widayani, Irfan Dwi Aditya, Adhitya Gandaryus Saputro, and Suprijadi AIP Conference Proceedings 2384, 090004 (2021) Read the article → Single-momentum path integral Monte Carlo simulations of uniform electron gas in warm dense matter regime    A. S. Larkin, V. S. Filinov, and P. R. Levashov Physics of Plasmas 28, 122712 (2021) Read the article → Stabilization of cyclic processes by slowly varying forcing    J. Newman, M. Lucas, and A. Stefanovska Chaos 31, 123129 (2021) Read the article → Optomechanical metamaterial nanobolometer        Dimitrios Papas, Jun-Yu Ou, Eric Plum, and Nikolay I. Zheludev APL Photonics 6, 126110 (2021) Read the article → Data-driven modeling of S0 → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design  Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, and Raghunathan Ramakrishnan J. Chem. Phys. 155, 244102 (2021) Read the article → Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride    Tobias Schäfer, Alejandro Gallo, Andreas Irmler, Felix Hummel, and Andreas Grüneis J. Chem. Phys. 155, 244103 (2021) Read the article → A tight-binding study of the electron transport through single-walled carbon nanotube–graphene hybrid nanostructures    Juhi Srivastava, and Anshu Gaur J. Chem. Phys. 155, 244104 (2021) Read the article → Cumulants as the variables of density cumulant theory: A path to Hermitian triples    Jonathon P. Misiewicz, Justin M. Turney, and Henry F. Schaefer J. Chem. Phys. 155, 244105 (2021) Read the article → Quantum-classical hybrid algorithm for the simulation of all-electron correlation  Jan-Niklas Boyn, Aleksandr O. Lykhin, Scott E. Smart, Laura Gagliardi, and David A. Mazziotti J. Chem. Phys. 155, 244106 (2021) Read the article → Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO2 and RuO2  Jakob Timmermann, Yonghyuk Lee, Carsten G. Staacke, Johannes T. Margraf, Christoph Scheurer, and Karsten Reuter J. Chem. Phys. 155, 244107 (2021) Read the article → Identifying the leading dynamics of ubiquitin: A comparison between the tICA and the LE4PD slow fluctuations in amino acids' position  E. R. Beyerle, and M. G. Guenza J. Chem. Phys. 155, 244108 (2021) Read the article → Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II    Orestis George Ziogos, and Jochen Blumberger J. Chem. Phys. 155, 244110 (2021) Read the article → Density-functional theory on graphs  Markus Penz, and Robert van Leeuwen J. Chem. Phys. 155, 244111 (2021) Read the article → Non-covalent anion structures in dissociative electron attachment to some brominated biphenyls  N. L. Asfandiarov, M. V. Muftakhov, S. A. Pshenichnyuk, R. G. Rakhmeev, A. M. Safronov, A. V. Markova, A. S. Vorob'ev, T. F. M. Luxford, J. Kočišek, and J. Fedor J. Chem. Phys. 155, 244302 (2021) Read the article → The pervasive impact of critical fluctuations in liquid–liquid extraction organic phases  Michael J. Servis, Srikanth Nayak, and Soenke Seifert J. Chem. Phys. 155, 244506 (2021) Read the article → Unraveling the coherent dynamic structure factor of liquid water at the mesoscale by molecular dynamics simulations  Fernando Alvarez, Arantxa Arbe, and Juan Colmenero J. Chem. Phys. 155, 244509 (2021) Read the article → Local structure analysis of Sb, Bi, and Ag dopant atoms in Mg2Si semiconductor by x-ray absorption spectroscopy and first-principles calculation    Mamoru Kitaura, Shinta Wantanabe, Toshiaki Ina, Motoharu Imai, Haruhiko Udono, Manabu Ishizaki, Hisanori Yamane, Taku Tanimoto, and Akimasa Ohnishi Journal of Applied Physics 130, 245105 (2021) Read the article → Nitrogen diffusion in zinc oxide    N. H. Nickel, and M. A. Gluba Journal of Applied Physics 130, 245702 (2021) Read the article → The critical role of synthesis conditions on small polaron carrier concentrations in hematite—A first-principles study  Tyler J. Smart, Mingpeng Chen, Andrew C. Grieder, Valentin Urena Baltazar, Frank Bridges, Yat Li, and Yuan Ping Journal of Applied Physics 130, 245705 (2021) Read the article → Publisher's Note: "Electronic structure tuning of α-SrSi2 by isotropic strain and isoelectronic impurity incorporation: A first-principles study for enhancement of low-temperature thermoelectric performance" [J. Appl. Phys. 130, 190903 (2021)]  Daishi Shiojiri, Tsutomu Iida, Masato Yamaguchi, Naomi Hirayama, and Yoji Imai Journal of Applied Physics 130, 249901 (2021) Read the article → Opportunities for energy level tuning at inorganic/organic semiconductor interfaces        Norbert Koch Appl. Phys. Lett. 119, 260501 (2021) Read the article → Induction of large magnetic anisotropy energy and formation of multiple Dirac states in SrIrO3 films: Role of correlation and spin–orbit coupling  Amit Chauhan, and B. R. K. Nanda Appl. Phys. Lett. 119, 261906 (2021) Read the article → Fine structure in electronic transitions attributed to nitrogen donor in silicon carbide  N. Assmann, C. Persson, A. Yu. Kuznetsov, and E. V. Monakhov Appl. Phys. Lett. 119, 262101 (2021) Read the article → Atomically sharp, crystal phase defined GaAs quantum dots    Irene Geijselaers, Neimantas Vainorius, Sebastian Lehmann, Craig E. Pryor, Kimberly A. Dick, and Mats-Erik Pistol Appl. Phys. Lett. 119, 263102 (2021) Read the article → Spin dependent charge transfer in MoSe2/hBN/Ni hybrid structures  H. Tornatzky, C. Robert, P. Renucci, B. Han, T. Blon, B. Lassagne, G. Ballon, Y. Lu, K. Watanabe, T. Taniguchi, B. Urbaszek, J. M. J. Lopes, and X. Marie Appl. Phys. Lett. 119, 263103 (2021) Read the article → Controllable anisotropic thermoelectric properties in 2D covalent organic radical frameworks  Xuan-Hao Cao, Dan Wu, Jiang Zeng, Nan-Nan Luo, Wu-Xing Zhou, Li-Ming Tang, and Ke-Qiu Chen Appl. Phys. Lett. 119, 263901 (2021) Read the article → Energy level tuning at the interface of inorganic and organic semiconductors  Optimizing the functionality of semiconductor heterojunctions Aili McConnon Scilight 2021, 531102 (2021) Read the article → Nanowire-based bolometer circumvents diffraction limit  Bolometer exploiting light modulation from nanowire oscillations improves spatial resolution by an order of magnitude. Ashley Piccone Scilight 2021, 531105 (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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