Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2023 Quantum Chemistry MY SETTINGS > Effect of Angular Amplitude on the Result of a Pendulum Experiment  Meng Pan, and Jie Zhang The Physics Teacher 61, 175 (2023) Read the article → Biological function investigated by time-resolved structure determination      Marius Schmidt Structural Dynamics 10, 010901 (2023) Read the article → On the limitations of thermal atomic layer deposition of InN using ammonia      Karl Rönnby, Henrik Pedersen, and Lars Ojamäe Journal of Vacuum Science & Technology A 41, 020401 (2023) Read the article → Analysis of nonlinear water wave interaction solutions and energy exchange between different wave modes  Muhammad Ishaq, Zhi-Min Chen, and Qingkai Zhao Physics of Fluids 35, 021907 (2023) Read the article → Magnetic phase transitions and magnetocaloric effect in DyCrTiO5 nanoparticles    Bharati Bamana, Aletta Prinsloo, Pankaj Mohanty, and Charles Sheppard AIP Advances 13, 025049 (2023) Read the article → Empirical tight-binding parameters for wurtzite group III–V(non-nitride) and IV materials    Joseph Sink, and Craig Pryor AIP Advances 13, 025354 (2023) Read the article → Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study    Hamadou Hadidjatou, Olivier Holtomo, and Ousmanou Motapon AIP Advances 13, 025359 (2023) Read the article → Collision integrals for N(4S)–N(4S), N(4S)–N(2D), and N(4S)–N(2P) interactions  Zi Ding, Zhi Qin, and Linhua Liu Physics of Fluids 35, 027127 (2023) Read the article → Repurposing anthocyanins into potential inhibitors of the SARS-CoV-2 main protease (Mpro): An in silico approach  Glenn Oyong, Joshua Godwin Cuevas, Bryant Kimm Gonzales, Louiejabe Nuniala, and Rene Louis Singson AIP Conference Proceedings 2562, 070001 (2023) Read the article → A review of electrochemical glucose sensing based on transition metal phosphides  Seetha Lakshmy, Shilpa Santhosh, Nandakumar Kalarikkal, Chandra Sekhar Rout, and Brahmananda Chakraborthy Journal of Applied Physics 133, 070702 (2023) Read the article → Magnetic properties versus interface density in rigid-exchange-coupled amorphous multilayers with induced uniaxial anisotropy    Parul Rani, Petra E. Jönsson, Sagar Ghorai, Alpha T. N'Diaye, and Gabriella Andersson Journal of Applied Physics 133, 073903 (2023) Read the article → Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics    Christian F. A. Negre, Michael E. Wall, and Anders M. N. Niklasson J. Chem. Phys. 158, 074108 (2023) Read the article → SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods  Christoph Bannwarth, and Todd J. Martínez J. Chem. Phys. 158, 074109 (2023) Read the article → Collisional excitation of HCNH+ by He and H2: New potential energy surfaces and inelastic rate coefficients  C. T. Bop, and F. Lique J. Chem. Phys. 158, 074304 (2023) Read the article → Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks    Valerio Sorichetti, Andrea Ninarello, José Ruiz-Franco, Virginie Hugouvieux, Emanuela Zaccarelli, Cristian Micheletti, Walter Kob, and Lorenzo Rovigatti J. Chem. Phys. 158, 074905 (2023) Read the article → High-performance Al-doped ZnO flexible ultraviolet photodetector via piezo-phototronic effect  Xiao-ling Lu, Xiao-bin Guo, Feng-chao Su, Zheng Su, Wen-hai Qiu, Yan-ping Jiang, Wen-hua Li, Zhen-hua Tang, and Xin-gui Tang Journal of Applied Physics 133, 075301 (2023) Read the article → Thermally induced surface faceting on heteroepitaxial layers  Yiwen Zhang, Chuan Zhou, Ying Zhu, Guangrui (Maggie) Xia, Lei Li, and Rui-Tao Wen Journal of Applied Physics 133, 075703 (2023) Read the article → Initial decomposition mechanisms of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) and their kinetic isotope effect  Brad A. Steele Journal of Applied Physics 133, 075902 (2023) Read the article → Topological visualization of the plasmonic resonance of a nano C-aperture  Mohammad Asif Zaman, Wei Ren, Mo Wu, Punnag Padhy, and Lambertus Hesselink Appl. Phys. Lett. 122, 081107 (2023) Read the article → Deep neural network finds lack of transferability when modeling supercooled water  Decomposition analyses of the molecular interactions show DNN potentials were unable to correctly represent fundamental individual many-body contributions. Adam Liebendorfer Scilight 2023, 081110 (2023) Read the article → Engineering interface upgrade of LiNi0.8Co0.1Mn0.1O2 cells from PYR1(4CN)(2O2)TFSI with cyano and ether groups as dual functional pyrrolidine electrolyte    Chao Qiu, Yun Hong, Yajie Sun, Zhiqiang Li, Wenzhi Huang, Jiajie Pan, Junhao Li, Jie Ren, Wei Zhao, Diancheng Qin, Kaixiang Shi, and Quanbing Liu Appl. Phys. Lett. 122, 081601 (2023) Read the article → Tremendous tunneling magnetoresistance effects based on van der Waals room-temperature ferromagnet Fe3GaTe2 with highly spin-polarized Fermi surfaces  Xinlu Li, Meng Zhu, Yaoyuan Wang, Fanxing Zheng, Jianting Dong, Ye Zhou, Long You, and Jia Zhang Appl. Phys. Lett. 122, 082404 (2023) Read the article → Tuning magnetism by electric field in MnPS3/Sc2CO2 van der Waals heterostructure  Lili Kang, Xiaohong Zheng, Peng Jiang, Zhenzhen Feng, and Gaofeng Zhao Appl. Phys. Lett. 122, 082902 (2023) Read the article → Spin-relaxation mechanisms in InAs quantum well heterostructures  J. D. S. Witt, S. J. Pauka, G. C. Gardner, S. Gronin, T. Wang, C. Thomas, M. J. Manfra, D. J. Reilly, and M. C. Cassidy Appl. Phys. Lett. 122, 083101 (2023) Read the article → Quasi-one-dimensional Mn6Bi5 and its electronic structure    Xiangfei Li, Qingxin Dong, Ying Meng, Luyao Wang, Haoyu Zhuang, Qinwen Guo, Junkai Yang, Yu Ji, Xi Shen, Yuan Yao, Genfu Chen, and Richeng Yu Appl. Phys. Lett. 122, 083102 (2023) Read the article → Nitrogen in silicon for room temperature single-electron tunneling devices  Pooja Yadav, Hemant Arora, and Arup Samanta Appl. Phys. Lett. 122, 083502 (2023) Read the article → Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms  Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, and Koblar A. Jackson J. Chem. Phys. 158, 084101 (2023) Read the article → Electronic circular dichroism from real-time propagation in state space  M. Monti, M. Stener, and E. Coccia J. Chem. Phys. 158, 084102 (2023) Read the article → Reformulation of the Ornstein–Zernike relation for a homogeneous isotropic fluid of spherical symmetry  Sócrates A. Rivera-Cerecero, and Marcelo Lozada-Cassou J. Chem. Phys. 158, 084103 (2023) Read the article → 1-Matrix functional for long-range interaction energy of two hydrogen atoms    Jerzy Cioslowski, Christian Schilling, and Rolf Schilling J. Chem. Phys. 158, 084106 (2023) Read the article → Comparative study of first-principles approaches for effective Coulomb interaction strength Ueff between localized f-electrons: Lanthanide metals as an example  Bei-Lei Liu, Yue-Chao Wang, Yu Liu, Yuan-Ji Xu, Xin Chen, Hong-Zhou Song, Yan Bi, Hai-Feng Liu, and Hai-Feng Song J. Chem. Phys. 158, 084108 (2023) Read the article → The transition state region in nonsynchronous concerted reactions  Sara Gómez, Natalia Rojas-Valencia, Alejandro Toro-Labbé, and Albeiro Restrepo J. Chem. Phys. 158, 084109 (2023) Read the article → Outstanding improvement in removing the delocalization error by global natural orbital functional  Juan Felipe Huan Lew-Yee, Mario Piris, and Jorge M. del Campo J. Chem. Phys. 158, 084110 (2023) Read the article → A neural network parametrized coagulation rate model for <3 nm titanium dioxide nanoclusters  Tomoya Tamadate, Suo Yang, and Christopher J. Hogan J. Chem. Phys. 158, 084301 (2023) Read the article → UV photoreaction pathways of acetylacetaldehyde trapped in cryogenic matrices  P. Rousselot-Pailley, J. Mascetti, A. Pizzo, C. Aupetit, S. Sobanska, and S. Coussan J. Chem. Phys. 158, 084302 (2023) Read the article → Electron affinity of atomic scandium and yttrium and excited states of their negative ions  Rui Zhang, Yuzhu Lu, Rulin Tang, and Chuangang Ning J. Chem. Phys. 158, 084303 (2023) Read the article → A vibrational action spectroscopic study of the Renner–Teller- and spin–orbit-affected cyanoacetylene radical cation HC3N+    Kim Steenbakkers, Aravindh N. Marimuthu, Britta Redlich, Gerrit C. Groenenboom, and Sandra Brünken J. Chem. Phys. 158, 084305 (2023) Read the article → Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5  Mohammed Guerboub, Steve Dave Wansi Wendji, Carlo Massobrio, Assil Bouzid, Mauro Boero, Guido Ori, and Evelyne Martin J. Chem. Phys. 158, 084504 (2023) Read the article → Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water  Iana V. Solovyova, Shizhong Yang, and Oleg N. Starovoytov J. Chem. Phys. 158, 084505 (2023) Read the article → Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes    Xiang-Ying Li, Xiang-Feng Jin, Xiao-Hui Yang, Xue Wang, Jia-Bo Le, and Jun Cheng J. Chem. Phys. 158, 084701 (2023) Read the article → Geometric, electronic and transport properties of bulged graphene: A theoretical study  Faling Ling, Rui Liao, Chao Yuan, Xiaowen Shi, Li Li, Xianju Zhou, Xiao Tang, Chuan Jing, Yongjie Wang, and Sha Jiang J. Chem. Phys. 158, 084702 (2023) Read the article → Introducing MPEC: Massively parallel electron correlation  David W. Schwenke J. Chem. Phys. 158, 084801 (2023) Read the article → Accelerating the density-functional tight-binding method using graphical processing units  Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, and Cristopher Camacho J. Chem. Phys. 158, 084802 (2023) Read the article → Conformational multiplicity of bacterial ferric binding protein revealed by small angle x-ray scattering and molecular dynamics calculations  Goksin Liu, Erhan Ekmen, Farzaneh Jalalypour, Haydyn D. T. Mertens, Cy M. Jeffries, Dmitri Svergun, Ali Rana Atilgan, Canan Atilgan, and Zehra Sayers J. Chem. Phys. 158, 085101 (2023) Read the article → Mechanistic elucidation of shock response of bis(1,2,4-oxadiazole)bis(methylene) dinitrate (BOM): A ReaxFF molecular dynamics investigation  Rafiuzzaman Pritom, Md Shahriar Nahian, Rahul Jayan, and Md Mahbubul Islam Journal of Applied Physics 133, 085101 (2023) Read the article → A study of grain boundary effects on the stress-induced martensitic transformation and superelasticity in NiTi alloy via atomistic simulation  S. Liu, C. B. Ke, S. Cao, X. Ma, Y. F. Xu, and X. P. Zhang Journal of Applied Physics 133, 085106 (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. 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