Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2023 Quantum Chemistry MY SETTINGS > Estimation of shear viscosity in a viscoelastic medium with a simplified time-domain model  Nicholas A. Bannon,Matthew W. Urban,Robert J. McGough Proc. Mtgs. Acoust. 51, 020001 (2023) Read the article → Investigation of tyrosinase inhibitory activity of thymol and quinones of Nigella sativa using molecular docking  Aulia Fikri Hidayat,Taufik Muhammad Fakih,Mentari Luthfika Dewi AIP Conf. Proc. 2824, 020002 (2023) Read the article → Comparison NFT and DFT hydroponic method based on internet of things  D. Hirawan,E. Nurhadiansyah,A. Hadiana AIP Conf. Proc. 2510, 030030 (2023) Read the article → Ab initio methods for polariton chemistry  Jonathan J. Foley, IV,Jonathan F. McTague,A. Eugene DePrince, III Chem. Phys. Rev. 4, 041301 (2023) Read the article → Electron spin resonance in emerging spin-driven applications: Fundamentals and future perspectives  Md Mobarak Hossain Polash,Alex I. Smirnov,Daryoosh Vashaee Appl. Phys. Rev. 10, 041301 (2023) Read the article → Electron population dynamics in resonant non-linear x-ray absorption in nickel at a free-electron laser    Robin Y. Engel,Oliver Alexander,Kaan Atak,Uwe Bovensiepen,Jens Buck,Robert Carley,Michele Cascella,Valentin Chardonnet,Gheorghe Sorin Chiuzbaian,Christian David,Florian Döring,Andrea Eschenlohr,Natalia Gerasimova,Frank de Groot,Loïc Le Guyader,Oliver S. Humphries,Manuel Izquierdo,Emmanuelle Jal,Adam Kubec,Tim Laarmann,Charles-Henri Lambert,Jan Lüning,Jonathan P. Marangos,Laurent Mercadier,Giuseppe Mercurio,Piter S. Miedema,Katharina Ollefs,Bastian Pfau,Benedikt Rösner,Kai Rossnagel,Nico Rothenbach,Andreas Scherz,Justine Schlappa,Markus Scholz,Jan O. Schunck,Kiana Setoodehnia,Christian Stamm,Simone Techert,Sam M. Vinko,Heiko Wende,Alexander A. Yaroslavtsev,Zhong Yin,Martin Beye Struct. Dyn. 10, 054501 (2023) Read the article → Stannane in extreme ultraviolet lithography and vacuum technology: Synthesis and characterization  Raquel Garza,Nathan Bartlett,Jameson Crouse,Andrew Herschberg,R. Mohan Sankaran,Md. Amzad Hossain,David N. Ruzic J. Vac. Sci. Technol. A 41, 063209 (2023) Read the article → Simultaneously enhancing the tensile strength and ductility of high entropy alloys by nanoscale precipitates/fillers    Ping Liu,Shuai Chen,Qing-Xiang Pei,Zachary H. Aitken,Wanghui Li,Yong-Wei Zhang APL Mater. 11, 101113 (2023) Read the article → Water flow in a polymeric nanoslit channel with graphene and hexagonal boron nitride wall coatings: An atomistic study  Diego Becerra,Andrés Córdoba,Jens H. Walther,Harvey A. Zambrano Physics of Fluids 35, 102009 (2023) Read the article → Exploring the free-energy landscape of a rotating superfluid    Andrew Cleary,Jacob Page Chaos 33, 103123 (2023) Read the article → Formation of dust acoustic rarefactive solitary structures in a Cairns distributed electron–ion plasma    A. A. Abid,Wu Zhengwei,Abdullah Khan,M. N. S. Qureshi,Amin Esmaeili AIP Advances 13, 105012 (2023) Read the article → Magnetocrystalline anisotropy of interstitially and substitutionally Sn-doped MnBi for high temperature permanent magnet applications    Minyeong Choi,Yang-Ki Hong,Hoyun Won,Chang-Dong Yeo,Byung-Chul Choi,Jihoon Park,Woncheol Lee AIP Advances 13, 105015 (2023) Read the article → Effects of vacancy defects on vibrational properties of Ni–Al    Saran Lamichhane,Mahesh Giri,Narayan Prasad Adhikari AIP Advances 13, 105018 (2023) Read the article → Empirical model for bandgaps of armchair graphene nanoribbons    G. R. Ahmed Jamal,S. M. Mominuzzaman AIP Advances 13, 105024 (2023) Read the article → Signal response enhanced by partial time delay in anormal diffusive coupled bistable oscillators    Caihong Tang,Maosheng Wang,Fei Xu,Shoufang Huang,Xiaojie Lu,Jiqian Zhang AIP Advances 13, 105114 (2023) Read the article → Experimental investigations of combustion oscillation modes in a large-aspect-ratio dual-mode combustor equipped with multi-strut  Hongchao Qiu (仇鸿超),仇鸿超,Guowei Luan (栾国伟),栾国伟,Guangjun Feng (冯广俊),冯广俊,Junlong Zhang (张军龙),张军龙,Wen Bao (鲍文),鲍文 Physics of Fluids 35, 105123 (2023) Read the article → Bohm sheath criterion and dust charging for active magnetized plasma in the presence of q-nonextensive electron distribution    Num Prasad Acharya,Suresh Basnet,Raju Khanal AIP Advances 13, 105209 (2023) Read the article → Ion acoustic solitons at the acoustic speed in a warm negative ion plasma with superthermal electrons    X. Mushinzimana AIP Advances 13, 105210 (2023) Read the article → Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets  E. Brémond,M. Rodríguez-Mayorga,A. J. Pérez-Jiménez,C. Adamo,J. C. Sancho-García J. Chem. Phys. 159, 141101 (2023) Read the article → Predissociation dynamics of the A2Σ+ state of SH radical: Fine-structure state distributions of the S(3PJ) products  Yuan Qin,Xianfeng Zheng,Yu Song,Ge Sun,Jingsong Zhang J. Chem. Phys. 159, 141103 (2023) Read the article → Effects of porosity and cyclic deformation on phase transformation of porous nanocrystalline NiTi shape memory alloy: An atomistic simulation  Bingfei Liu,Yuyang Wang,Wenping Wu J. Appl. Phys. 134, 143102 (2023) Read the article → Phonon frequency and its modification by magnon–phonon coupling from all-temperature theory of magnon  Sambhu N. Datta J. Appl. Phys. 134, 143901 (2023) Read the article → Spin valve effect in CrN/GaN van der Waals heterostructures  Junjun Xue,Wei Chen,Tao Tao,Ting Zhi,Pengfei Shao,Qing Cai,Guofeng Yang,Jin Wang,Dunjun Chen,Rong Zhang J. Appl. Phys. 134, 143904 (2023) Read the article → Spherical densities and potentials in exactly solvable model molecules  Á. Nagy J. Chem. Phys. 159, 144101 (2023) Read the article → Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer    Xiangyue Liu,Weiqi Wang,Jesús Pérez-Ríos J. Chem. Phys. 159, 144103 (2023) Read the article → Investigation of ferroelectric Ba1−xCaxZryTi1−yO3 single crystal by in situ temperature-dependent x-ray diffraction and first-principles calculations  Ahmed Gadelmawla,Samuele Spreafico,Frank W. Heinemann,Daisuke Urushihara,Donglin Liu,Qiang Li,Qingfeng Yan,Davide Ceresoli,Koji Kimura,Kouichi Hayashi,Bernd Meyer,Kyle G. Webber J. Appl. Phys. 134, 144104 (2023) Read the article → Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states  Anthony Ferté,Emmanuel Giner,Richard Taïeb,Stéphane Carniato J. Chem. Phys. 159, 144104 (2023) Read the article → Persistent effects of inertia on diffusion-influenced reactions: Theoretical methods and applications  Sangyoub Lee,Sergey D. Traytak,Kazuhiko Seki J. Chem. Phys. 159, 144105 (2023) Read the article → Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential  J. T. Kohn,N. Gildemeister,S. Grimme,D. Fazzi,A. Hansen J. Chem. Phys. 159, 144106 (2023) Read the article → Vendi sampling for molecular simulations: Diversity as a force for faster convergence and better exploration  Amey P. Pasarkar,Gianluca M. Bencomo,Simon Olsson,Adji Bousso Dieng J. Chem. Phys. 159, 144108 (2023) Read the article → Spin current in the early stage of radical reactions and its mechanisms  Kota Hanasaki,Kazuo Takatsuka J. Chem. Phys. 159, 144111 (2023) Read the article → Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions  Péter Szabó,Magnus Gustafsson J. Chem. Phys. 159, 144112 (2023) Read the article → KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory  R. Remme,T. Kaczun,M. Scheurer,A. Dreuw,F. A. Hamprecht J. Chem. Phys. 159, 144113 (2023) Read the article → Conformational effects in the vibrational and electronic spectra of propionaldehyde: Experimental and theoretical studies  Neha Sharma,Aparna Shastri,Asim Kumar Das,B. N. Rajasekhar J. Chem. Phys. 159, 144301 (2023) Read the article → Enumeration of Moiré patterns of a hexagonal twisted bilayer: Applications to intercalated transition metals  Matthew Ciesler,Damien West,Shengbai Zhang J. Appl. Phys. 134, 144301 (2023) Read the article → The role of carbon monoxide in the catalytic synthesis of endohedral carbyne  Kamoliddin Mehmonov,Aziza Ergasheva,Maksudbek Yusupov,Umedjon Khalilov J. Appl. Phys. 134, 144303 (2023) Read the article → Work function of titanium thin layers  Ákos Horváth,Attila Sulyok,Csaba Dücső,Robert Schiller J. Appl. Phys. 134, 144304 (2023) Read the article → Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation  Cheng Zhao,Jiahui Yu,Xuyong Chen,Qiaoyun Wu,Wei Zhou,Mathieu Bauchy J. Chem. Phys. 159, 144501 (2023) Read the article → Uncovering the substituted-position effect on excited-state evolution of benzophenone-phenothiazine dyads  Jiayu Li,Sirui Yang,Ziqi Deng,Amjad Islam,Shiqi Wu,Jiaxing He,Shaofei Ni,Li Dang,Ming-De Li J. Chem. Phys. 159, 144502 (2023) Read the article → Improvement of electrolytes for aluminum ion batteries: A molecular dynamics study  Maryam Kosar,S. Maryamdokht Taimoory,Owen Diesenhaus,John F. Trant J. Chem. Phys. 159, 144503 (2023) Read the article → Diffusion of LiCl electrolytes in 3D-nanoporous graphene structures  Biyuan Liu,Le Zhou,Yixiang Wang,Shaobin Zhuo,Yanguang Zhou,Jinglei Yang,Zhigang Li J. Appl. Phys. 134, 144701 (2023) Read the article → Thermal transport across TiO2–H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics  Zhiqiang Li,Jian Wang,Chao Yang,Linhua Liu,Jia-Yue Yang J. Chem. Phys. 159, 144701 (2023) Read the article → Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method  Yi An,Wei Cao,Min Ouyang,Shiqi Chen,Guangjin Wang,Xiaobo Chen J. Chem. Phys. 159, 144702 (2023) Read the article → The effects of polymorphism and lithium intercalation on the hydrogen evolution reaction for the basal planes of MoS2    Rhys J. Bunting,Nuala M. Caffrey J. Chem. Phys. 159, 144703 (2023) Read the article → HfSe2: Unraveling the microscopic reason for experimental low mobility  Sonu Prasad Keshri,Swapan K. Pati,Amal Medhi J. Chem. Phys. 159, 144704 (2023) Read the article → Capturing the interactions in the BaSnF4 ionic conductor: Comparison between a machine-learning potential and a polarizable force field  Xiliang Lian,Mathieu Salanne J. Chem. Phys. 159, 144705 (2023) Read the article → Developments and further applications of ephemeral data derived potentials    Pascal T. Salzbrenner,Se Hun Joo,Lewis J. Conway,Peter I. C. Cooke,Bonan Zhu,Milosz P. Matraszek,William C. Witt,Chris J. Pickard J. Chem. Phys. 159, 144801 (2023) Read the article → Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions  Jeongmin Kim,Luc Belloni,Benjamin Rotenberg J. Chem. Phys. 159, 144802 (2023) Read the article → Why Na+ has higher propensity than K+ to condense DNA in a crowded environment  Egor S. Kolesnikov,Ivan Yu. Gushchin,Petr A. Zhilyaev,Alexey V. Onufriev J. Chem. Phys. 159, 145103 (2023) Read the article → Conditions for EPR detection of chirality-induced spin selectivity in spin-polarized radical pairs in isotropic solution    Yi Ren,P. J. Hore J. Chem. Phys. 159, 145104 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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