Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2023 Quantum Chemistry MY SETTINGS > The study of electronic structure and optical properties of Ba2MnWO6 within density functional theory  Thi Thu Ha Nguyen, Mane Sahakyan, and Vinh Hung Tran Low Temperature Physics 49, 274 (2023) Read the article → Description of reaction and vibrational energetics of CO2–NH3 interaction using quantum computing algorithms      Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao, and Yuhua Duan AVS Quantum Sci. 5, 013801 (2023) Read the article → Investigating the binding interactions of arg-gly-asp peptide with integrin αvβ3 and αvβ6: An In Silico study  Rupayana Panda, Satya Narayan Sahu, and Jasaswini Tripathy AIP Conference Proceedings 2740, 020005 (2023) Read the article → Binding performance of Boerhavia Diffusa plant extracts targeting mutant PLCE1 gene in type 3 nephrotic syndrome: A molecular docking approach    Satya Narayan Sahu, Biswajit Mishra, Rojalin Sahu, and Chandana Mohanty AIP Conference Proceedings 2740, 020006 (2023) Read the article → Influence of local chemical environment and external perturbations of porphyrins on surfaces  José J. Ortiz-Garcia, and Rebecca C. Quardokus Journal of Vacuum Science & Technology A 41, 030801 (2023) Read the article → Phase transition, optical, and elastic properties of a new hybrid organic–inorganic perovskite: [(R)-(+)-3-aminoquinuclidine]KI3  Kai Li, Zhi-Gang Li, Baozhu Zhang, Yong-Qiang Chen, Huaqiang Cao, and Wei Li APL Materials 11, 031110 (2023) Read the article → Piezoelectric energy harvesting systems using mechanical tuning techniques    Xuejin Liu, Lipeng He, Renwen Liu, Dianbin Hu, Limin Zhang, and Guangming Cheng Review of Scientific Instruments 94, 031501 (2023) Read the article → Bistritzer–MacDonald dynamics in twisted bilayer graphene    Alexander B. Watson, Tianyu Kong, Allan H. MacDonald, and Mitchell Luskin J. Math. Phys. 64, 031502 (2023) Read the article → Retraction and bouncing dynamics of nanodroplets upon impact on superhydrophobic surfaces  Yi-Feng Wang, Yi-Bo Wang, Cong-Lei Zhang, Xin He, Yan-Ru Yang, Shao-Fei Zheng, Duu-Jong Lee, and Xiao-Dong Wang Physics of Fluids 35, 032012 (2023) Read the article → Control of boundary slip by interfacial nanobubbles: A perspective from molecular dynamics simulations  Haichang Yang, Binglin Zeng, Xuehua Zhang, Yaowen Xing, Xiahui Gui, and Yijun Cao Physics of Fluids 35, 032108 (2023) Read the article → Electronic density response of warm dense matter      Tobias Dornheim, Zhandos A. Moldabekov, Kushal Ramakrishna, Panagiotis Tolias, Andrew D. Baczewski, Dominik Kraus, Thomas R. Preston, David A. Chapman, Maximilian P. Böhme, Tilo Döppner, Frank Graziani, Michael Bonitz, Attila Cangi, and Jan Vorberger Physics of Plasmas 30, 032705 (2023) Read the article → Electron distribution-controlled electron cyclotron harmonic wave generation in the magnetosphere  Zhonglei Gao, Wanxia Ye, Si Liu, Disheng Cai, Daoming Wei, Aiwen Zhang, Jinling Ni, Ling Liang, and Yan Qin Physics of Plasmas 30, 032902 (2023) Read the article → Notes on resonant and synchronized states in complex networks  Paolo Bartesaghi Chaos 33, 033120 (2023) Read the article → Numerical simulation of energy transfer in radiative hybrid nanofluids flow influenced by second-order chemical reaction and magnetic field    Taghreed A. Assiri, Fayza Abdel Aziz Elsebaee, Aisha M. Alqahtani, Muhammad Bilal, Aatif Ali, and Sayed M. Eldin AIP Advances 13, 035020 (2023) Read the article → Application of dissipative particle dynamics to interfacial systems: Parameterization and scaling    Marco Ferrari, Gianluca Boccardo, Daniele L. Marchisio, and Antonio Buffo AIP Advances 13, 035324 (2023) Read the article → Three techniques for measuring the transverse relaxation time of cesium atoms    Mengmeng Wei, Wenbin Yu, Min Zhou, Wei Huang, Yuanxing Liu, and Xinye Xu AIP Advances 13, 035327 (2023) Read the article → The effect of aluminum (Al) doping on the mechanical properties of silicene with density functional perturbation theory  Mauludi Ariesto Pamungkas, Lailatul Qomariyah, and Muhammad Ghufron AIP Conference Proceedings 2568, 040013 (2023) Read the article → In-service high school chemistry teachers' view towards chemistry: Is it a difficult subject?  Nur Fitriyana, Heru Pratomo, Antuni Wiyarsi, and Marfuatun AIP Conference Proceedings 2556, 040016 (2023) Read the article → Synthesis and characterization of the rccc-isomer of dodecatriazolo-resorcin[4]arene cavitand  Manini Nayak, Kanyanjali Samal, and Anita Pati AIP Conference Proceedings 2740, 060006 (2023) Read the article → Vibrational properties of 3,5-Bis (4-hydroxy phenyl)-2,4,6-trimethyl cyclohexanone: A quantum chemical study  R. Karunathan, E. Shobhana, B. Babu, R. Kannan, and P. Thirumoorthi AIP Conference Proceedings 2740, 060016 (2023) Read the article → Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials  N. Medvedev, A. E. Volkov, R. Rymzhanov, F. Akhmetov, S. Gorbunov, R. Voronkov, and P. Babaev Journal of Applied Physics 133, 100701 (2023) Read the article → Evolution of switching fields caused by reorientation of GdFeCo/Ir/GdFeCo synthetic ferrimagnet in magnetic field  M. Bakhmetiev, O. Koplak, J.-L. Bello, S. Mangin, and R. Morgunov Journal of Applied Physics 133, 103903 (2023) Read the article → Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations    Hikaru Azuma, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Takahiro Tsuzuki, Dilshod Durdiev, and Frank Wendler Journal of Applied Physics 133, 104101 (2023) Read the article → A mapping approach to surface hopping      Jonathan R. Mannouch, and Jeremy O. Richardson J. Chem. Phys. 158, 104111 (2023) Read the article → Variational kinetic clustering of complex networks    Vladimir Koskin, Adam Kells, Joe Clayton, Alexander K. Hartmann, Alessia Annibale, and Edina Rosta J. Chem. Phys. 158, 104112 (2023) Read the article → Active Brownian particles in random and porous environments  Fergus Moore, John Russo, Tanniemola B. Liverpool, and C. Patrick Royall J. Chem. Phys. 158, 104907 (2023) Read the article → Ferroelectric polarization and interface engineering coupling of Z-scheme ZnIn2S4/α-In2Se3 heterostructure for efficient photocatalytic water splitting  Jiayi Li, Yanming Lin, Minjie Zhang, Ying Peng, Xinru Wei, Zhengkun Wang, Zhenyi Jiang, and Aijun Du Journal of Applied Physics 133, 105702 (2023) Read the article → Physical insights into enhancing magnetic stability of 2D magnets  Ke Wang, Kai Ren, Yinlong Hou, Yuan Cheng, and Gang Zhang Journal of Applied Physics 133, 110902 (2023) Read the article → The effect of time resolution on the observed first passage times in diffusive dynamics  Kevin Song, Dmitrii E. Makarov, and Etienne Vouga J. Chem. Phys. 158, 111101 (2023) Read the article → In-plane anisotropy in van der Waals epitaxial MoS2 on MoO2(010)  Dingbang Yang, Junjie Jiang, Jiaxin Chen, Xiao Guo, Xinhui Yang, Xiaoming Zheng, Chuyun Deng, Haipeng Xie, Fei Song, Fangping Ouyang, Xiaoming Yuan, Mingxing Chen, and Han Huang Appl. Phys. Lett. 122, 111602 (2023) Read the article → Determination of conduction type in high-resistivity silicon by combining spreading resistance profiling (SRP) with hydrofluoric acid treatment  Minghao Li, Yun Liu, Tao Wei, Rongwang Dai, Zhongying Xue, and Xing Wei Appl. Phys. Lett. 122, 112102 (2023) Read the article → Efficient magnetization reversal by self-generated spin–orbit torque in magnetic bulk Rashba materials    Xin Li, Zhenxiao Fu, Yu He, Xi Yu, Yumeng Yang, and Weimin Li Appl. Phys. Lett. 122, 112405 (2023) Read the article → Trap characteristics of hafnium oxide-based ferroelectric field-effect transistors measured by using a current transient method  Yilin Li, Hui Zhu, Xing Liu, Xiaolei Wang, Hao Xu, Shijie Pan, Jinjuan Xiang, Lixing Zhou, Zhiwen Yao, Yerong Sun, and Shiwei Feng Appl. Phys. Lett. 122, 112905 (2023) Read the article → Investigation of nitrogen fixation in low-pressure microwave plasma via rotational–vibrational NO and N2 kinetics    Omid Samadi Bahnamiri, Filippo Manaigo, Abhyuday Chatterjee, Rony Snyders, Federico Antonio D'Isa, and Nikolay Britun Journal of Applied Physics 133, 113303 (2023) Read the article → Spectroscopic study of low-pressure microwave-induced helium discharge in the extreme ultraviolet wavelength range  Yue Yu, Zeyi Ye, Wenbin Li, Bintong Yin, Runze Qi, and Zhanshan Wang Journal of Applied Physics 133, 113305 (2023) Read the article → Breathing modes of skyrmion strings in a synthetic antiferromagnet multilayer    Christopher E. A. Barker, Eloi Haltz, Thomas. A. Moore, and Christopher H. Marrows Journal of Applied Physics 133, 113901 (2023) Read the article → Unraveling the synergistic effect on ionic transport of ceria via the surface engineering for low-temperature ceramic fuel cells  M. A. K. Yousaf Shah, Yuzheng Lu, Naveed Mushtaq, Muhammad Yousaf, and Bin Zhu Appl. Phys. Lett. 122, 113902 (2023) Read the article → Machine learned interatomic potential for dispersion strengthened plasma facing components    E. L. Sikorski, M. A. Cusentino, M. J. McCarthy, J. Tranchida, M. A. Wood, and A. P. Thompson J. Chem. Phys. 158, 114101 (2023) Read the article → Energy natural orbital characterization of nonadiabatic electron wavepackets in the densely quasi-degenerate electronic state manifold    Yasuki Arasaki, and Kazuo Takatsuka J. Chem. Phys. 158, 114102 (2023) Read the article → Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers    Henry W. Sprueill, Jenna A. Bilbrey, Qin Pang, and Peter V. Sushko J. Chem. Phys. 158, 114103 (2023) Read the article → A hybrid approach for coarse-graining helical peptoids: Solvation, secondary structure, and assembly  Akash Banerjee, and Meenakshi Dutt J. Chem. Phys. 158, 114105 (2023) Read the article → Comparison of Matsubara dynamics with exact quantum dynamics for an oscillator coupled to a dissipative bath    Adam Prada, Eszter S. Pós, and Stuart C. Althorpe J. Chem. Phys. 158, 114106 (2023) Read the article → Effect of surfactants on SARS-CoV-2: Molecular dynamics simulations    Marc Domingo, and Jordi Faraudo J. Chem. Phys. 158, 114107 (2023) Read the article → Free energy of critical droplets—from the binodal to the spinodal  Ailo Aasen, Øivind Wilhelmsen, Morten Hammer, and David Reguera J. Chem. Phys. 158, 114108 (2023) Read the article → Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)  Nataša Nadoveza, Ramón L. Panadés-Barrueta, Lei Shi, Fabien Gatti, and Daniel Peláez J. Chem. Phys. 158, 114109 (2023) Read the article → Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes  Gleb Penyazkov, Sergey D. Prosnyak, Anatoly E. Barzakh, and Leonid V. Skripnikov J. Chem. Phys. 158, 114110 (2023) Read the article → Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D  Yu Wang, and Lena Simine J. Chem. Phys. 158, 114111 (2023) Read the article → Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field  Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, and Trygve Helgaker J. Chem. Phys. 158, 114115 (2023) Read the article → Accelerated coupled cluster calculations with Procrustes orbital interpolation  Simon Elias Schrader, and Simen Kvaal J. Chem. Phys. 158, 114116 (2023) Read the article → Narrow homogeneous linewidths and slow cooling dynamics across infrared intra-band transitions in n-doped HgSe colloidal quantum dots    Ashley M. Stingel, Jari Leemans, Zeger Hens, Pieter Geiregat, and Poul B. Petersen J. Chem. Phys. 158, 114202 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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.