Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2023 Quantum Chemistry MY SETTINGS > A first principle study of structural and electrical properties of novel Li2FeO3/Li2FeO2F Li-ion battery cathode material  Hatef Yousefi-Mashhour, Afshin Namiranian, and Mohammad Mahdi Kalantarian Low Temperature Physics 49, 38 (2023) Read the article → Melting of two-dimensional electron clusters in a magnetic field  V. E. Syvokon, and S. S. Sokolov Low Temperature Physics 49, 46 (2023) Read the article → A wave packet approach to resonant scattering  A. M. Michalik, and F. Marsiglio American Journal of Physics 91, 102 (2023) Read the article → Electronic structure and x-ray magnetic circular dichroism in cr-doped topological insulator bi2se3  V. N. Antonov, L. V. Bekenov, and A. Ernst Low Temperature Physics 49, 120 (2023) Read the article → Topological features of quantum transport in bi1−xSbx (0 ≤ x ≤ 0.2) bicrystals  Fiodor Muntyanu, Vitalie Chistol, Elena Condrea, and Anatolie Sidorenko Low Temperature Physics 49, 130 (2023) Read the article → Transverse spin effects in electron transport  Yu. N. Chiang (Tszyan), and M. O. Dzyuba Low Temperature Physics 49, 136 (2023) Read the article → Pressure effects on magnetic properties of LaMnO3 and YMnO3  A. S. Panfilov, G. E. Grechnev, V. A. Pashchenko, and D. Prabhakaran Low Temperature Physics 49, 145 (2023) Read the article → On the nature of flow curve and categorization of thixotropic yield stress materials    Tulika Bhattacharyya, Alan R. Jacob, George Petekidis, and Yogesh M. Joshi Journal of Rheology 67, 461 (2023) Read the article → The effect of seafloor roughness on passive estimates of the seabed reflection coefficient    Derek R. Olson The Journal of the Acoustical Society of America 153, 586 (2023) Read the article → Electron–phonon effects and temperature-dependence of the electronic structure of monoclinic β-Ga2O3    Channyung Lee, Nathan D. Rock, Ariful Islam, Michael A. Scarpulla, and Elif Ertekin APL Materials 11, 011106 (2023) Read the article → Quantum dots: Another choice to sensitize organic transformations    Chen Ye, De-Shan Zhang, Bin Chen, Chen-Ho Tung, and Li-Zhu Wu Chem. Phys. Rev. 4, 011304 (2023) Read the article → A wide-range semiclassical self-consistent average atom model  A. S. Poliukhin, S. A. Dyachkov, A. A. Malyugin, and P. R. Levashov Physics of Plasmas 30, 012711 (2023) Read the article → Nonlinear oscillations, chaotic dynamics, and stability analysis of bilayer graphene-like structures  Saumen Acharjee, Nimisha Dutta, Reeta Devi, and Arindam Boruah Chaos 33, 013136 (2023) Read the article → Asynchronous x-ray multiprobe data acquisition for x-ray transient absorption spectroscopy  Eli Diego Kinigstein, Christopher Otolski, Guy Jennings, Gilles Doumy, Donald A. Walko, Xiaobing Zuo, Jinghua Guo, Anne Marie March, and Xiaoyi Zhang Review of Scientific Instruments 94, 014714 (2023) Read the article → DFT calculation and molecular docking of lawsone and its derivatives as antibacterial  Mirella Fonda Maahury, and Veliyana Londong Allo AIP Conference Proceedings 2588, 020002 (2023) Read the article → Profiling the coulomb energy of chimanine D and desulphosinigrin as potential anti-diabetic drug against alpha-glucosidase  Anissa Nofita Sari, Wira Eka Putra, Muhaimin Rifa'i, Sustiprijatno, Hendra Susanto, Wa Ode Salma, Muhammad Faisal, Arief Hidayatullah, Muhammad Fikri Heikal, and Sa'diyatul Rizqie Amaliyah Firdaus AIP Conference Proceedings 2634, 020012 (2023) Read the article → Computational study antioxidant properties of xanthone-derivatives from mangosteen (Garcinia mangostana L.) pericarp using density functional theory (DFT)  Yusthinus T. Male, I. Wayan Sutapa, Mirella Fonda Maahury, and Fredellia Kailola AIP Conference Proceedings 2588, 020018 (2023) Read the article → Potential of bidara leaf compounds (Ziziphus mauritiana Lam.) against HER-2 protein in breast cancer by molecular docking  Siti lmroatul Maslikah, and Atikah Amalia AIP Conference Proceedings 2634, 020021 (2023) Read the article → Calculating the stability of molecular interface between the ligand-complex and solvent molecule: A study of Averrhoa bilimbi bioactive compounds as anti-diabetic agent  Muhammad Sultonun Arifin Ali Ashar, Wira Eka Putra, Muhaimin Rifa'i, Sustiprijatno Sustiprijatno, Wa Ode Salma, Hendra Susanto, Muhammad Faisal, Arief Hidayatullah, Muhammad Fikri Heikal, and Moch. Sholeh AIP Conference Proceedings 2634, 020023 (2023) Read the article → Curcuma longa as potent anti-infertiliy agents: In silico studies  Husnul Khotimah, Nina Rini Suprobo, Anissa Ermasari, Woro Tamia Nuningtias, and Sutrisno Sutrisno AIP Conference Proceedings 2634, 020085 (2023) Read the article → In silico approach and immunohistochemical evaluation of Azadirachta indica bioactive compound as Hsp90 inhibitor and AIF inductor in hepatocellular carcinoma  Aulanni'am Aulanni'am, Ricadonna Raissa, Febriana Ambar Wati, Dyah Kinasih Wuragil, and Ma Asuncion Guiang Beltran AIP Conference Proceedings 2634, 020108 (2023) Read the article → On the possible nature of deep centers in Ga2O3    A. Y. Polyakov, A. I. Kochkova, Amanda Langørgen, Lasse Vines, A. Vasilev, I. V. Shchemerov, A. A. Romanov, and S. J. Pearton Journal of Vacuum Science & Technology A 41, 023401 (2023) Read the article → Noncontact evaluation of the interface potential in VO2/Si heterojunctions across metal–insulator phase transition    Dongxun Yang, Fumikazu Murakami, Shingo Genchi, Hidekazu Tanaka, and Masayoshi Tonouchi Appl. Phys. Lett. 122, 041601 (2023) Read the article → Excitonic luminescence of iodine-intercalated HfS2    N. Zawadzka, T. Woźniak, M. Strawski, I. Antoniazzi, M. Grzeszczyk, K. Olkowska-Pucko, Z. Muhammad, J. Ibanez, W. Zhao, J. Jadczak, R. Stępniewski, A. Babiński, and M. R. Molas Appl. Phys. Lett. 122, 042102 (2023) Read the article → Tuned band offset in homogenous TMDs via asymmetric ferroelectric semiconductor gates toward simultaneous rectification and memory  Yurong Jiang, Yu Zhao, Ruiqi Wang, Jian Su, Xiaohui Song, Yong Yan, Xueping Li, Liangzhi Kou, and Congxin Xia Appl. Phys. Lett. 122, 042103 (2023) Read the article → Direct bandgaps, Weyl fermions, and strong light absorption ability in Janus Ti2OFCl MOene  Luo Yan, Jiaojiao Zhu, Qiaoqiao Li, Ruiqi Ku, Xingyong Huang, Bao-Tian Wang, Hai-Zhi Song, Shengyuan A. Yang, and Liujiang Zhou Appl. Phys. Lett. 122, 043101 (2023) Read the article → Fidelity of counting the transferred electrons in a GaAs-based monolithic single-electron pump and transistor system with a charge-lock feedback circuit  Young-Seok Ghee, Bum-Kyu Kim, Suk-In Park, Jindong Song, Wan-Seop Kim, Myung-Ho Bae, and Nam Kim Appl. Phys. Lett. 122, 043504 (2023) Read the article → Machine learning assisted investigation of the barocaloric performance in ammonium iodide  Xiong Xu, Fangbiao Li, Chang Niu, Min Li, and Hui Wang Appl. Phys. Lett. 122, 043901 (2023) Read the article → Internal electric field enhanced photoelectrochemical water splitting in direct Z-scheme GeC/HfS2 heterostructure: A first-principles study  Yu Zhang, Yanqing Shen, Jiajia Liu, Lingling Lv, Min Zhou, Xin Yang, Xianghui Meng, and Zhongxiang Zhou Appl. Phys. Lett. 122, 043902 (2023) Read the article → Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods  Chad E. Hoyer, Lixin Lu, Hang Hu, Kirill D. Shumilov, Shichao Sun, Stefan Knecht, and Xiaosong Li J. Chem. Phys. 158, 044101 (2023) Read the article → Cross-plane transport in cyclo[18]carbon-based molecular devices  Chengkang Tang, Degao Xu, and Gang Ouyang Appl. Phys. Lett. 122, 044101 (2023) Read the article → One-electron self-interaction error and its relationship to geometry and higher orbital occupation  Dale R. Lonsdale, and Lars Goerigk J. Chem. Phys. 158, 044102 (2023) Read the article → Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator  Nobuki Inoue, and Takahito Nakajima J. Chem. Phys. 158, 044103 (2023) Read the article → Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions  M. E. Sandoval-Salinas, E. Brémond, A. J. Pérez-Jiménez, C. Adamo, and J. C. Sancho-García J. Chem. Phys. 158, 044105 (2023) Read the article → Calculation of exciton couplings based on density functional tight-binding coupled to state-interaction state-averaged ensemble-referenced Kohn–Sham approach  Tae In Kim, In Seong Lee, Hwon Kim, and Seung Kyu Min J. Chem. Phys. 158, 044106 (2023) Read the article → Geometries and vibrational frequencies with Kohn–Sham methods using σ-functionals for the correlation energy  Christian Neiss, Steffen Fauser, and Andreas Görling J. Chem. Phys. 158, 044107 (2023) Read the article → PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials  Paul L. Houston, Chen Qu, Qi Yu, Riccardo Conte, Apurba Nandi, Jeffrey K. Li, and Joel M. Bowman J. Chem. Phys. 158, 044109 (2023) Read the article → Extending multi-layer energy-based fragment method for excited-state calculations of large covalently bonded fragment systems  Wen-Kai Chen, Wei-Hai Fang, and Ganglong Cui J. Chem. Phys. 158, 044110 (2023) Read the article → The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces  Sergei Manzhos, and Manabu Ihara J. Chem. Phys. 158, 044111 (2023) Read the article → Learning pair potentials using differentiable simulations      Wujie Wang, Zhenghao Wu, Johannes C. B. Dietschreit, and Rafael Gómez-Bombarelli J. Chem. Phys. 158, 044113 (2023) Read the article → Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water    Hideaki Takahashi, and Yoshitaka Tanimura J. Chem. Phys. 158, 044115 (2023) Read the article → Exciton dispersion and exciton–phonon interaction in solids by time-dependent density functional theory  Junyi Liu, Gang Lu, and Xu Zhang J. Chem. Phys. 158, 044116 (2023) Read the article → Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach  Benkun Hong, Tao Fang, Wei Li, and Shuhua Li J. Chem. Phys. 158, 044117 (2023) Read the article → How well do semiempirical QM methods describe the structure of proteins?  J. Řezáč, and J. J. P. Stewart J. Chem. Phys. 158, 044118 (2023) Read the article → Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm  Zhendong Li J. Chem. Phys. 158, 044119 (2023) Read the article → Spin–orbit coupling corrections for the GFN-xTB method    Gautam Jha, and Thomas Heine J. Chem. Phys. 158, 044120 (2023) Read the article → Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems    Richard Einsele, Joscha Hoche, and Roland Mitrić J. Chem. Phys. 158, 044121 (2023) Read the article → Sc2CX (X=N2, ON, O2) MXenes as a promising anode material: A first-principles study  S. Özcan, and B. Biel Journal of Applied Physics 133, 044301 (2023) Read the article → Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants  Maria A. Zdanovskaia, Peter R. Franke, Brian J. Esselman, Brant E. Billinghurst, Jianbao Zhao, John F. Stanton, R. Claude Woods, and Robert J. McMahon J. Chem. Phys. 158, 044301 (2023) Read the article → Vibrational relaxation by methylated xanthines in solution: Insights from 2D IR spectroscopy and calculations  Alex T. Hanes, Christopher Grieco, Remy F. Lalisse, Christopher M. Hadad, and Bern Kohler J. Chem. Phys. 158, 044302 (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. 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