Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert July 2024 Quantum Chemistry MY SETTINGS > Broken symmetries in quasi-2D charged systems via negative dielectric confinement  Xuanzhao Gao,Zecheng Gan J. Chem. Phys. 161, 011102 (2024) Read the article → XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene  Angelo Giussani,Javier Segarra-Martí J. Chem. Phys. 161, 011103 (2024) Read the article → Surface atomic bidirectional migration modulated electrocatalytic activity in Co2MnO4 nanoparticles  Caiyun Qi,Baorui Xia,Xuebing Peng,Xingdong Jiang,Daqiang Gao Appl. Phys. Lett. 125, 011601 (2024) Read the article → Direct and inverse magnetocaloric effects in magnetostrictive GdMn2Ge2 with field-induced metamagnetic transition  Canglong Li,Zhaohu Li,Wenqian Yang,Zhaoming Tian,Yang Qiu,Junfan Hua,Shuai Huang Appl. Phys. Lett. 125, 012404 (2024) Read the article → Ferromagnetic InMoTe3 monolayer with strain-modulated magnetic interactions and Curie temperature  Songli Dai,Zean Tian,Guolin Qian,Yutao Liu Appl. Phys. Lett. 125, 012405 (2024) Read the article → Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment    Rose A. Gogal,Aaron J. Nessler,Andrew C. Thiel,Hernan V. Bernabe,Rae A. Corrigan Grove,Leah M. Cousineau,Jacob M. Litman,Jacob M. Miller,Guowei Qi,Matthew J. Speranza,Mallory R. Tollefson,Timothy D. Fenn,Jacob J. Michaelson,Okimasa Okada,Jean-Philip Piquemal,Jay W. Ponder,Jana Shen,Richard J. H. Smith,Wei Yang,Pengyu Ren,Michael J. Schnieders J. Chem. Phys. 161, 012501 (2024) Read the article → Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations    Pavel Stishenko,Adam McSloy,Berk Onat,Ben Hourahine,Reinhard J. Maurer,James R. Kermode,Andrew Logsdail J. Chem. Phys. 161, 012502 (2024) Read the article → A cold-electrode metal–oxide resistive random access memory  Jifang Cao,Bing Chen,Zhijiang Wang,Junru Qu,Jiayi Zhao,Rongzong Shen,Xiao Yu,Zhiping Yu,Fei Liu Appl. Phys. Lett. 125, 013503 (2024) Read the article → Effects of H-doping in Y2Fe17 compounds on the structure, magnetic properties, and Mössbauer effect    Wei Wu,Peng Wu,Shengyu Yang,Wenbiao Wang,Chengfa Tu,Zhiwei Li,Tao Wang,Fashen Li,Liang Qiao J. Appl. Phys. 136, 013902 (2024) Read the article → Magnetization and exchange-stiffness constants of Fe–Al–Si alloys at finite temperatures: A first-principles study    Shogo Yamashita,Akimasa Sakuma J. Appl. Phys. 136, 013903 (2024) Read the article → Discrete trapping levels of localized states in amorphous silicon nitride    Yu. N. Novikov,V. A. Gritsenko J. Appl. Phys. 136, 014101 (2024) Read the article → Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime  Thomas P. Fay J. Chem. Phys. 161, 014101 (2024) Read the article → Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory  Anri Karanovich,Koblar Alan Jackson,Kyungwha Park J. Chem. Phys. 161, 014102 (2024) Read the article → Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics  Xiguang Wu,Wenjiang Zhou,Haikuan Dong,Penghua Ying,Yanzhou Wang,Bai Song,Zheyong Fan,Shiyun Xiong J. Chem. Phys. 161, 014103 (2024) Read the article → Modeling of collision-induced excitation and quenching of atomic nitrogen  Yanze Wu,Majdi Hochlaf,George C. Schatz J. Chem. Phys. 161, 014104 (2024) Read the article → Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators    Davide Castaldo,Marta Rosa,Stefano Corni J. Chem. Phys. 161, 014105 (2024) Read the article → Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods  Qiaohong Wang,Valay Agarawal,Matthew R. Hermes,Mario Motta,Julia E. Rice,Gavin O. Jones,Laura Gagliardi J. Chem. Phys. 161, 014106 (2024) Read the article → Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory  Tomomi Shimazaki,Masanori Tachikawa J. Chem. Phys. 161, 014107 (2024) Read the article → Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations  Fernando J. Carmona Esteva,Yong Zhang,Edward J. Maginn,Yamil J. Colón J. Chem. Phys. 161, 014108 (2024) Read the article → Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics  Xing Zhang,Chenghan Li,Hong-Zhou Ye,Timothy C. Berkelbach,Garnet Kin-Lic Chan J. Chem. Phys. 161, 014109 (2024) Read the article → Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution  Maxime Labat,Emmanuel Giner,Guillaume Jeanmairet J. Chem. Phys. 161, 014113 (2024) Read the article → Multitask methods for predicting molecular properties from heterogeneous data    K. E. Fisher,M. F. Herbst,Y. M. Marzouk J. Chem. Phys. 161, 014114 (2024) Read the article → Modeling interactions between rubidium atom and magnetometer cell wall molecules    Grégoire David,Andrew M. Wibowo-Teale,David M. Rogers J. Chem. Phys. 161, 014301 (2024) Read the article → Hydrogen–iodine scattering. II. Rovibronic analysis and collisional dynamics  Nicole Weike,Wolfgang Eisfeld,Kevin M. Dunseath,Alexandra Viel J. Chem. Phys. 161, 014302 (2024) Read the article → The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites  Xinrui Wang,Yingqiang Wei,Zhiyuan Kuang,Xing Wang,Mian Dai,Xiuyong Li,Runqing Lu,Wang Liu,Jin Chang,Chao Ma,Wei Huang,Qiming Peng,Jianpu Wang J. Chem. Phys. 161, 014303 (2024) Read the article → Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls  Raquel Rubert-Albiol,Jesús Cerdá,Joaquín Calbo,Lorenzo Cupellini,Enrique Ortí,Juan Aragó J. Chem. Phys. 161, 014304 (2024) Read the article → Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces  Feng Xiong,Siting Hou,Jiayuan Li,Zhimo Wang,Changjian Xie J. Chem. Phys. 161, 014305 (2024) Read the article → On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K  Mantu Kumar Sah,Koushik Naskar,Satrajit Adhikari,Bauke Smits,Jörg Meyer,Mark F. Somers J. Chem. Phys. 161, 014306 (2024) Read the article → Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)  Lina Uribe,Federico Lazzari,Silvia Di Grande,Luigi Crisci,Marco Mendolicchio,Vincenzo Barone J. Chem. Phys. 161, 014307 (2024) Read the article → High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands  Sathapana Chawananon,Manuel Goubet,Olivier Pirali,Robert Georges,Anthony Roucou,Ikram Hadj Said,María Luisa Senent,Arnaud Cuisset,Pierre Asselin J. Chem. Phys. 161, 014308 (2024) Read the article → Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions  Pan Zhang,Yuelong Ding,Wenwen Cui,Jian Hao,Jingming Shi,Yinwei Li J. Chem. Phys. 161, 014501 (2024) Read the article → Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study  Yue Li,Jiarui Zhang,Hongbo Zeng,Hao Zhang J. Chem. Phys. 161, 014503 (2024) Read the article → Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry  Wenwen Mei,Ralph H. Colby,Robert J. Hickey J. Chem. Phys. 161, 014506 (2024) Read the article → Deep insight on Li interlayer migration in O3-type NaLi1/3Mn2/3O2 as a cathode material for Na-ion batteries  Wenjing Qin,Mei Li,Baozhen Sun,Musheng Wu,Sanqiu Liu,Bo Xu J. Chem. Phys. 161, 014702 (2024) Read the article → Solution of the structure of the high-coverage CO layer on the Ru(0001) surface—A combined study by density functional theory and scanning tunneling microscopy  Hannah Illner,Sung Sakong,Axel Groß,Joost Wintterlin J. Chem. Phys. 161, 014703 (2024) Read the article → Nontrivial effects of geometric and charge defects on one-dimensional confined water  Minmin Xue,Chun Shen,Zhuhua Zhang J. Chem. Phys. 161, 014704 (2024) Read the article → Complex dynamics of partially freezable confined water revealed by combined experimental and computational studies  Elisa Steinrücken,Max Weigler,Sebastian Kloth,Michael Vogel J. Chem. Phys. 161, 014706 (2024) Read the article → Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics  Yahui Xie,Chuan-Qi Huang,Ke Zhou,Yilun Liu J. Chem. Phys. 161, 014708 (2024) Read the article → Deposition patterns formed by the evaporation of linear diblock copolymer solution nanodroplets on solid surfaces  Han-Wen Pei,Jun Zhang,Zhao-Yan Sun J. Chem. Phys. 161, 014711 (2024) Read the article → Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)  Weiwen Meng,Ling Li,Rui Zhao,Yu Liu,Xuan Wang,Hengshan Qiu J. Chem. Phys. 161, 014712 (2024) Read the article → Accelerating structure search using atomistic graph-based classifiers  Andreas Møller Slavensky,Bjørk Hammer J. Chem. Phys. 161, 014713 (2024) Read the article → Strain engineering of electronic structure and thermoelectric properties of quasi-hexagonal fullerene monolayer    Ruipeng Wang,Haipeng Li,Muhammad Asif Shakoori,Xuechao Cheng,Yuxiao Hu,Leyang Wang J. Appl. Phys. 136, 015101 (2024) Read the article → Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures  Kokoro Shikata,Kento Kasahara,Nozomi Morishita Watanabe,Hiroshi Umakoshi,Kang Kim,Nobuyuki Matubayasi J. Chem. Phys. 161, 015102 (2024) Read the article → Harnessing ion beam erosion engineering for controlled self-assembly and tunable magnetic anisotropy in epitaxial films    Anup Kumar Bera,Md. Shahid Jamal,Avinash Ganesh Khanderao,Sharanjeet Singh,Dileep Kumar J. Appl. Phys. 136, 015305 (2024) Read the article → Universal strain engineering for enhancing the hole mobility and dopability in p-type semiconductors    Yaoqiao Hu,Kyeongjae Cho J. Appl. Phys. 136, 015701 (2024) Read the article → Effect of layering on the elastic modulus of boron nitride nano-sheet reinforced copper nanocomposite: A molecular dynamics study  Ashish Kumar Srivastava,Vimal Kumar Pathak,Ramanpreet Singh AIP Conf. Proc. 2835, 020014 (2024) Read the article → Energy and mass flow in photocatalytic water splitting by coupling photothermal effect  Shujian Wang,Yitao Si,Kejian Lu,Feng Liu,Biao Wang,Shidong Zhao,Yi Wang,Shiyue Zhang,Youjun Lu,Naixu Li,Maochang Liu Chem. Phys. Rev. 5, 031301 (2024) Read the article → Long carbon–carbon bonds and beyond  Masaya Kishimoto,Takashi Kubo Chem. Phys. Rev. 5, 031302 (2024) Read the article → Self-assembled oligomeric structures of an asymmetric molecular linker; 4-isocyanophenyl disulfide on Au(111)  Robert Bavisotto,Dustin Olson,Wilfred T. Tysoe J. Vac. Sci. Technol. A 42, 043205 (2024) Read the article → A highly sensitive modified triple split ring metamaterial-based sensor for blood sample detection based on dielectric property alteration    Abdullah Al Mahfazur Rahman,Mohammad Tariqul Islam,Phumin Kirawanich,Badariah Bais,Haitham Alsaif,Abdulwadoud A. Maash,Ahasanul Hoque,Md. Moniruzzaman,Md. Shabiul Islam,Mohamed S. Soliman APL Mater. 12, 071103 (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.