Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2024 Quantum Chemistry MY SETTINGS > Exploring the interaction of pyrrolizidine alkaloids in honey with SARS-CoV-2 main protease via in silico approach  Aulia Fikri Hidayat,Taufik Muhammad Fakih,Budi Prabowo Soewondo,Dwi Syah Fitra Ramadhan,Aden Dhana Rizkita AIP Conf. Proc. 3065, 020007 (2024) Read the article → Strategies for rational design and applications of transition metal clusters  Swayam Prabha Misra,Alok Ranjan,Raghav Shrimali,Parag A. Deshpande Chem. Phys. Rev. 5, 031309 (2024) Read the article → Ultra-stable gold nanoparticles based on N-heterocyclic carbene interfacial compound  Kyung Ho Kim,Yejin Kim,Sung Eun Seo,Chul Soon Park,Jinyoung Kim,Yu Kyung Kim,Hyoung-il Kim,Yoo Min Park,Oh Seok Kwon Appl. Phys. Rev. 11, 031419 (2024) Read the article → A machine learning framework for quantum cascade laser design    Andres Correa Hernandez,Claire F. Gmachl APL Mach. Learn. 2, 036111 (2024) Read the article → Ni3S2 particle–embedded nanotubes as a high-performance electrocatalyst for overall water splitting    Pengcheng Zhu,Li Ye,Xiaolei Li,Tianxing Wang,Yao Zhong,Lin Zhuang APL Mater. 12, 091110 (2024) Read the article → Anisotropic optical and magneto-optical properties of antiferromagnetic Weyl semimetal Mn3Sn epitaxial thin films    Dong Gao,Ting Yang,Fu Tang,Jiejun Su,Weihao Yang,Dengfu Deng,Yunfei Xie,Jun Qin,Xiao Liang,Lei Bi APL Mater. 12, 091114 (2024) Read the article → Multi-scale analysis of harmonic resonance in cylindrical bubbles under acoustic excitation  Jiaxin Yu (于佳鑫),于佳鑫,Jinxin Luo (罗锦昕),罗锦昕,Xiangqing Zhang (张湘晴),张湘晴,Yuning Zhang (张宇宁),张宇宁,Yuning Zhang (张宇宁),张宇宁 Physics of Fluids 36, 093310 (2024) Read the article → Evidence for the quenching of rapid photoresponse by defect generation in ultraviolet illumination of CuSbS2 films    Y. Takagaki AIP Advances 14, 095018 (2024) Read the article → Does the full configuration interaction method based on quantum phase estimation with Trotter decomposition satisfy the size consistency condition?    Kenji Sugisaki AIP Advances 14, 095021 (2024) Read the article → Study on the cracking process of epoxy resin under oxygen and water atmosphere based on ReaxFF force field    Xiajin Rao,Boya Peng,Lei Zhang,Dajian Li,Wei Zhang,Peng Liu,Fangyuan Han,Liangyuan Chen,Yi Su,Le Wang,Shaoming Pan,Rui Li,Wei Huang,Min Yu AIP Advances 14, 095112 (2024) Read the article → On the use of reactive multiparticle collision dynamics to gather particulate level information from simulations of epidemic models    Zaib Un Nisa Memon,Katrin Rohlf AIP Advances 14, 095211 (2024) Read the article → Atomistic simulation study of Li5GaO4 for lithium-ion batteries    Sathiyamoorthy Mathushan,Poobalasingam Abiman,Poobalasuntharam Iyngaran,Navaratnarajah Kuganathan AIP Advances 14, 095309 (2024) Read the article → The effects of metal oxides doping on the surface stability of In2O3 for CO2 hydrogenation    Xingtang Xu,Yanwei Li,Guang Sun,Jianliang Cao,Yan Wang,Xulong Qin AIP Advances 14, 095312 (2024) Read the article → Mechanism-specific chemical energy accommodation with finite-rate surface chemistry in non-equilibrium flow  Youngil Ko (고영일),고영일,Eunji Jun (전은지),전은지 Physics of Fluids 36, 096115 (2024) Read the article → Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations  Alexander Reinauer,Svyatoslav Kondrat,Christian Holm J. Chem. Phys. 161, 104101 (2024) Read the article → Unraveling abnormal collective effects via the non-monotonic number dependence of electron transfer in confined electromagnetic fields  Shravan Kumar Sharma,Hsing-Ta Chen J. Chem. Phys. 161, 104102 (2024) Read the article → A classical density functional theory for solvation across length scales    Anna T. Bui,Stephen J. Cox J. Chem. Phys. 161, 104103 (2024) Read the article → Accelerated convergence via adiabatic sampling for adsorption and desorption processes  Caroline Desgranges,Jerome Delhommelle J. Chem. Phys. 161, 104104 (2024) Read the article → Benchmarking the exponential ansatz for the Holstein model  Junjie Yang,Zhi-Hao Cui,Ankit Mahajan,Huanchen Zhai,David R. Reichman,Garnet Kin-Lic Chan J. Chem. Phys. 161, 104105 (2024) Read the article → Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy  Hideaki Takahashi J. Chem. Phys. 161, 104108 (2024) Read the article → Kohn–Sham fragment energy decomposition analysis    Tommaso Giovannini J. Chem. Phys. 161, 104110 (2024) Read the article → Theoretical prediction of chalcogen-based Janus monolayers for self-powered optoelectronic devices    Yuxuan Sun,Naizhang Sun,Wenlin Zhou,Han Ye J. Appl. Phys. 136, 104301 (2024) Read the article → Preserving the symmetry of cis-1,2-difluoroethylene in the gas-phase heterodimer with hydrogen chloride: A microwave rotational study revealing a novel structure  Helen O. Leung,Mark D. Marshall J. Chem. Phys. 161, 104304 (2024) Read the article → The influence of spin–spin interaction on high partial wave Feshbach resonance in ultracold 23Na -87Rb system  Bo-Wen Si,Jing-Lun Li,Gao-Ren Wang,Shu-Lin Cong J. Chem. Phys. 161, 104305 (2024) Read the article → Molecular dynamics simulation for phase transition of CsPbI3 perovskite with the Buckingham potential  Chuan-Xin Cui,Jin-Wu Jiang J. Chem. Phys. 161, 104501 (2024) Read the article → A microscopic approach to crystallization: Challenging the classical/non-classical dichotomy  James F. Lutsko,Cédric Schoonen J. Chem. Phys. 161, 104502 (2024) Read the article → Structural transitions in liquid semiconductor alloys: A molecular dynamics study with a neural network potential  Yi-Bin Fang,Cheng Shang,Zhi-Pan Liu,Xin-Gao Gong J. Chem. Phys. 161, 104504 (2024) Read the article → Molecular picture of electric double layers with weakly adsorbed water    Mei Jia,Junyi Wang,Qixiang Liu,Xiaohui Yang,Chao Zhang J. Chem. Phys. 161, 104702 (2024) Read the article → Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation  Bhavesh Moorjani,Jhumpa Adhikari,Samik Hait J. Chem. Phys. 161, 104703 (2024) Read the article → Dynamic density functional theory of polymers with salt in electric fields  Rajeev Kumar,Qinyu Zhu J. Chem. Phys. 161, 104902 (2024) Read the article → Structural transitions of a semi-flexible polyampholyte  Rakesh Palariya,Sunil P. Singh J. Chem. Phys. 161, 104903 (2024) Read the article → Atomistic simulation on the deposition behavior of cold spray    Jianrui Feng,Erfeng An,Wensen Zhao J. Appl. Phys. 136, 105901 (2024) Read the article → Impact of orbital hybridization on spin-polarized electronic transport through Ni-MAPbI3 interfaces  Xiangpeng Zhang,Wei Li,Yang Li,Linze Jiang,Xixiang Zhu,Haomiao Yu,Jinpeng Li,Yumeng Shi,Ding Yi,Kai Wang Appl. Phys. Lett. 125, 111601 (2024) Read the article → Effective control of magnetism and transport properties of monolayer WV2N4 with two magnetic atomic layers and its van der Waals heterostructure  Xiaoyan Guo,Xiaolin Zhang,Yu Zhu,Yuheng Liu,Xiufeng Han,Yu Yan Appl. Phys. Lett. 125, 112402 (2024) Read the article → Macrospin study on magnetization reversal in synthetic antiferromagnetically coupled composite of perpendicularly magnetized nanomagnets  Toshiki Yamaji,Hiroshi Imamura Appl. Phys. Lett. 125, 112403 (2024) Read the article → GdWN3 is a nitride perovskite    Rebecca W. Smaha,John S. Mangum,Neha Yadav,Christopher L. Rom,Brian M. Wieliczka,Baptiste Julien,Andrew Treglia,Craig L. Perkins,Prashun Gorai,Sage R. Bauers,Andriy Zakutayev Appl. Phys. Lett. 125, 112902 (2024) Read the article → Ferroelectric tunnel junctions based on a HfO2/dielectric composite barrier  Zhijun Wu,Tianpeng Duan,Zhihong Tian,Yongheng Jiang,Yichun Zhou,Jie Jiang,Qiong Yang Appl. Phys. Lett. 125, 112903 (2024) Read the article → Selectable growth and electronic structures of two-dimensional layered InSe and In2Se3 films  Xianxian Xu,Qinghao Meng,Qichao Tian,Junyu Zong,Kaili Wang,Yi Zhang Appl. Phys. Lett. 125, 113104 (2024) Read the article → Unconventional two-dimensional quantum oscillations in three-dimensional thick SrRuO3 films  Yuta Matsuki,Shinichi Nishihaya,Markus Kriener,Ren Oshima,Fumiya Miwa,Masaki Uchida Appl. Phys. Lett. 125, 113105 (2024) Read the article → Dipole-assisted hole injection for efficient blue quantum dot light-emitting diodes  Youwei Zhang,Xiangtian Xiao,Ruiqiang Xu,Jingrui Ma,Fumin Lu,Yifan Ye,Xiaoli Zhang,Kai Wang,Xiao Wei Sun Appl. Phys. Lett. 125, 113504 (2024) Read the article → Two-dimensional BC12 as an ultra-high performance anode material for lithium-ion batteries  Xiao-Juan Ye,Hong-Bao Cao,Rui Shen,Chun-Sheng Liu Appl. Phys. Lett. 125, 113901 (2024) Read the article → Tunable long-lived exciton lifetime and high carrier mobilities in Group III A elements doped two-dimensional blue phosphorene: A time domain ab initio study  Chang Liu,Yanbo Qiu,Caifeng Zhou,Hao Dong Appl. Phys. Lett. 125, 114103 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 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 AIP Publishing. 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@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.