Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2024 Quantum Chemistry MY SETTINGS > Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties  E. B. Ettah,M. E. Ishaje,K. A. Minakova,V. A. Sirenko,I. S. Bondar Low Temp. Phys. 50, 834–842 (2024) Read the article → Dissipative nonlinear dynamics of ferromagnetic bilayer  A. S. Kovalev,E. V. Ezerskaya Low Temp. Phys. 50, 870–874 (2024) Read the article → Influence of acoustic modes on resonance properties of a quartz tuning fork immersed in superfluid 4He and liquid mixtures 3He–4He  V. К. Chagovets,V. Е. Syvokon,S. S. Sokolov Low Temp. Phys. 50, 875–883 (2024) Read the article → Manifestation of edge spin magnetization in normal metal  Yu. N. Chiang (Tszyan),M. O. Dzyuba Low Temp. Phys. 50, 888–890 (2024) Read the article → Computer simulation of the electrical properties of carbon nanotubes encapsulated with alkali metal iodide crystals  Assel Istlyaup,Lyudmila Myasnikova,Vladislavs Bezrukovs,Artūras Žalga,Anatoli I. Popov Low Temp. Phys. 50, 898–904 (2024) Read the article → B3LYP and B3PW computations of BaSnO3 and BaZrO3 perovskite (001) surfaces  R. I. Eglitis,A. I. Popov,Ran Jia,S. P. Kruchinin,I. Derkaoui,M. A. Basyooni-M. Kabatas Low Temp. Phys. 50, 905–910 (2024) Read the article → Study on the sliding tribological behavior of ZIF-8 under lubricating grease conditions    Ling Pan,Zhi Li,Yunli Wu,Kaikui Zheng,Yuqing Han Nanotechnol. Precis. Eng. 8, 013003 (2025) Read the article → Removing defects from sputter damage on InGaP surfaces using thermal atomic layer etching  Ross Edel,Ezra Alexander,Taewook Nam,Andrew S. Cavanagh,Troy Van Voorhis,Steven M. George J. Vac. Sci. Technol. A 42, 062602 (2024) Read the article → Effect of a DC gradient magnetic field on electron density in a weakly magnetized inductively coupled plasma  You He,Yi-Lang Jiang,Myoung-Jae Lee,Min-Seok Kim,Beom-Jun Seo,Ju-Ho Kim,Chin-Wook Chung J. Vac. Sci. Technol. A 42, 063002 (2024) Read the article → Phase diagram for nanodroplet impact on solid spheres: From hydrophilic to superhydrophobic surfaces  Mingjun Liao (廖明俊),廖明俊,Qianyi Liu (刘钱艺),刘钱艺,Zhiyin Yang,Amirali Shateri,Wenpeng Hong (洪文鹏),洪文鹏,Fangfang Xie (解芳芳),解芳芳 Physics of Fluids 36, 092034 (2024) Read the article → Self-organization in computation and chemistry: Return to AlChemy  Cole Mathis,Devansh Patel,Westley Weimer,Stephanie Forrest Chaos 34, 093142 (2024) Read the article → Effect of two-phase viscosity difference and natural fractures on the wormhole morphology formed by two-phase acidizing with self-diverting acid in carbonate rocks  Tai Chang (常泰),常泰,Youshi Jiang (江有适),江有适,Hui Zhao (赵辉),赵辉,Xiyu Chen (陈曦宇),陈曦宇,Weiren Mo (莫伟任),莫伟任 Physics of Fluids 36, 093623 (2024) Read the article → A novel framework of the lattice Boltzmann model for multilayer shallow water systems  Zhiming Ru (茹志明),茹志明,Haifei Liu (刘海飞),刘海飞,Wei Yang (杨薇),杨薇,Fei Leng (冷飞),冷飞 Physics of Fluids 36, 097170 (2024) Read the article → Multiple nanodroplets coalescence in the coupling of electric field and swirl centrifugal field: A molecular dynamics study  Xiaohui Dou (豆肖辉),豆肖辉,Mingdong Ju (鞠明东),鞠明东,Bin Li (李彬),李彬,Wei Xiang (向伟),向伟,Yan Wu (吴艳),吴艳,Zhentao Wang (王贞涛),王贞涛,Junfeng Wang (王军锋),王军锋 Physics of Fluids 36, 102012 (2024) Read the article → Statistical distribution of surface elevation by using quadratic forms of normal random variables  Zhe Gao (高哲),高哲,Yunfei Teng (滕云飞),滕云飞,Cheng Zhang (张橙),张橙,Lei Wang (王磊),王磊,Liang Cheng (程亮),程亮 Physics of Fluids 36, 102102 (2024) Read the article → Rydberg excitons in cuprous oxide: A two-particle system with classical chaos  Jan Ertl,Sebastian Rentschler,Jörg Main Chaos 34, 103104 (2024) Read the article → Inertial migration of cylindrical micelles formed by comb-like copolymer in Poiseuille flow  Mingtao Lin,Qingfeng Shi,Xiang Yang,Mingming Ding Physics of Fluids 36, 103307 (2024) Read the article → A culling method for fluid–cloth interaction based on dual-scale dynamic time steps  Yanxia Jin (靳雁霞),靳雁霞,Songsong Wang (王松松),王松松,Keliang Nan (南科良),南科良,Ting Wang (王婷),王婷,Xinyu Liu (柳欣雨),柳欣雨,Zhuangwei Zhang (张壮威),张壮威,Xiaozhu Zhang (张晓竺),张晓竺 Physics of Fluids 36, 103326 (2024) Read the article → Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy    Shashikant Kumar,John E. Pask,Phanish Suryanarayana Phys. Plasmas 31, 103901 (2024) Read the article → Electron density measurement of an ionospheric-like plasma using an impedance probe  Xiangqun Liu,Yu Liu,Pengcheng Yu,Han Yue,Rong Jin,Yichen Zhang,Jiuhou Lei Rev. Sci. Instrum. 95, 104501 (2024) Read the article → Analysis and simulation of opto-electronics characterization of two-dimensional Janus monolayers for energy applications    Li Bin,Muhammad Shahzad,Muhammad Abdullah Sadi,Girmaw Teshager Bitew,Muhammad Farhan,Saqib Ali AIP Advances 14, 105003 (2024) Read the article → The influence of small molecule adsorption on the spectral characteristics of B12N12 superatoms    Jia Wang,Meiqi Wang,Ming-Xing Song,Bo Wang,Zhengkun Qin AIP Advances 14, 105102 (2024) Read the article → Strained Cu(111) surface can be catalytic efficient for C–C coupling in CO2 electrochemical reduction    Yangyang Xu,Yuli Han,Lixin Zhang AIP Advances 14, 105103 (2024) Read the article → Effect of side ratio on the two-degrees-of-freedom vortex-induced vibrations of the rectangular cross section model  Yuzhe Zhu (祝瑜哲),祝瑜哲,Fubin Chen (陈伏彬),陈伏彬,Yiqin Duan (段毅琴),段毅琴,Qiusheng Li (李秋胜),李秋胜,Yi Li (李毅),李毅 Physics of Fluids 36, 105105 (2024) Read the article → Theoretical investigation for the laser cooling of LuH+ molecular cation    Qin Fan,Qing Zhang,Ming Jie Wan,Duo Hui Huang AIP Advances 14, 105207 (2024) Read the article → Rhodium-repaired Ga-defect in GaN, exhibiting extremely strong SOF2 molecule selectivity at room temperature: A DFT study    Xiangyu Tan,Zhimin Na,Ran Zhuo,Fangrong Zhou,Dibo Wang,Longchang Zhu,Yongxu Yan AIP Advances 14, 105305 (2024) Read the article → Experimental study on vortex-induced vibrations of double-hanger cable: Upstream wake flow induces downstream vibrations  Tianyi Lang (郎天翼),郎天翼,Hao Wang (王浩),王浩,Hui Gao (郜辉),郜辉,Zidong Xu (徐梓栋),徐梓栋 Physics of Fluids 36, 107102 (2024) Read the article → Collision integrals for N+–N+, O+–O+, and N+–O+ interactions in air plasmas  Zi Ding (丁子),丁子,Linhua Liu (刘林华),刘林华 Physics of Fluids 36, 107113 (2024) Read the article → Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries  Pascal Zittlau,Sarah Mross,Dominik Gond,Maximilian Kohns J. Chem. Phys. 161, 124118 (2024) Read the article → Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system    Michael Wassermair,Gerhard Kahl,Roland Roth,Andrew J. Archer J. Chem. Phys. 161, 124503 (2024) Read the article → Effect of Zn-substitution on magnetic structure of cobalt ferrite nanoparticles  Sonja Jovanović,Nader Yaacoub,Sawssen Slimani,Marjeta Maček Kržmanc,Marija Vukomanović,Matjaž Spreitzer,Davide Peddis,Alexander Omelyanchik J. Chem. Phys. 161, 124712 (2024) Read the article → Heterogeneous microstructure of γ-irradiated pre-oxidized PAN fiber revealed by microfocus SR-SAXS reconstruction and molecular simulation  Tianyu Li,Ruiqi Shao,Haiting Shi,Shengkai Liu,Feng Tian,Jianrong Zeng,Zhiwei Xu,Fenggang Bian J. Chem. Phys. 161, 124903 (2024) Read the article → Theoretical development in the realm of pentagonal 2D-materials    Nayyar Abbas Shah,Raheel Ahmed Janjua,Yi Jin,Julian Evans,Jian Qi Shen,Sailing He J. Appl. Phys. 136, 130701 (2024) Read the article → Density isobar of water and melting temperature of ice: Assessing common density functionals    Pablo Montero de Hijes,Christoph Dellago,Ryosuke Jinnouchi,Georg Kresse J. Chem. Phys. 161, 131102 (2024) Read the article → PyCI: A Python-scriptable library for arbitrary determinant CI  Michelle Richer,Gabriela Sánchez-Díaz,Marco Martínez-González,Valerii Chuiko,Taewon David Kim,Alireza Tehrani,Shuoyang Wang,Pratiksha B. Gaikwad,Carlos E. V. de Moura,Cassandra Masschelein,Ramón Alain Miranda-Quintana,Augusto Gerolin,Farnaz Heidar-Zadeh,Paul W. Ayers J. Chem. Phys. 161, 132502 (2024) Read the article → Hydrodynamic simulation of laser ablation with electronic entropy effects included    Shuto Watanabe,Ryosuke Akashi,Takahiro Ishikawa,Yuta Tanaka,Shinji Tsuneyuki J. Appl. Phys. 136, 133104 (2024) Read the article → Spectral densities, structured noise and ensemble averaging within open quantum dynamics  Yannick Marcel Holtkamp,Emiliano Godinez-Ramirez,Ulrich Kleinekathöfer J. Chem. Phys. 161, 134101 (2024) Read the article → Accurate nuclear quantum statistics on machine-learned classical effective potentials    Iryna Zaporozhets,Félix Musil,Venkat Kapil,Cecilia Clementi J. Chem. Phys. 161, 134102 (2024) Read the article → Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings  Lucien Dupuy,Neepa T. Maitra J. Chem. Phys. 161, 134103 (2024) Read the article → Phase transition in the shape memory alloy NiTi described by the SCAN meta-GGA functional  Zhigang Wu,John W. Lawson J. Chem. Phys. 161, 134104 (2024) Read the article → One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons  Ilia Sokolovskii,Dmitry Morozov,Gerrit Groenhof J. Chem. Phys. 161, 134106 (2024) Read the article → Accelerating the convergence of coupled cluster calculations of the homogeneous electron gas using Bayesian ridge regression  Julie Butler,Morten Hjorth-Jensen,Justin G. Lietz J. Chem. Phys. 161, 134108 (2024) Read the article → Band alignment of CoO(100)–water and CoO(111)–water interfaces accelerated by machine learning potentials  Jin-Yuan Hu,Yong-Bin Zhuang,Jun Cheng J. Chem. Phys. 161, 134110 (2024) Read the article → Electrostatically embedded symmetry-adapted perturbation theory  Caroline S. Glick,Asem Alenaizan,Daniel L. Cheney,Chapin E. Cavender,C. David Sherrill J. Chem. Phys. 161, 134112 (2024) Read the article → Analysis of mapping atomic models to coarse-grained resolution  Katherine M. Kidder,W. G. Noid J. Chem. Phys. 161, 134113 (2024) Read the article → Determining the chemical ordering in nanoalloys by considering atomic coordination types    Riccardo Farris,Konstantin M. Neyman,Albert Bruix J. Chem. Phys. 161, 134114 (2024) Read the article → Energy band management of corn-like ZnO/Ag2S heterojunctions for efficient light harvesting and enhanced photocatalysis  Lei Yang,Lifang Zhou,Chunshui Hong,Po Gao,Shihua Zhao,Wencai Zhu J. Chem. Phys. 161, 134201 (2024) Read the article → Coarse-grained molecular dynamic model and wettability simulation of graphite materials    Jingyang Nan,Xinbo He,Xuanhui Qu,Hongda Guan J. Appl. Phys. 136, 134301 (2024) Read the article → X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase    Dennis Mayer,Max Handrich,David Picconi,Fabiano Lever,Lisa Mehner,Marta L. Murillo-Sanchez,Constantin Walz,Evgenii Titov,John Bozek,Peter Saalfrank,Markus Gühr J. Chem. Phys. 161, 134301 (2024) Read the article → Analysis on the shape of α-Sn CQDs    R. M. E. B. Kandegedara,Srini Krishnamurthy,Christoph Grein,Sivalingam Sivananthan J. Appl. Phys. 136, 134302 (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.