Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert May 2024 Quantum Chemistry MY SETTINGS > Study some physical properties of thin films of DNA-CTMA and DNA-CTMA/PMMA  Ali S. Ali,Karema M. Zaidan,Adnan Issa Al-Badran AIP Conf. Proc. 3097, 020023 (2024) Read the article → In silicoscreening of inhibitors for MEK1 from alkaloids using swissdock software for human lung carcinoma  T. Nivetha,M. Monisha,Gokul Paramasivam AIP Conf. Proc. 2853, 020199 (2024) Read the article → Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields    Bowen Zheng,Grace X. Gu,Carine dos Santos,Rodrigo Neumann Barros Ferreira,Mathias Steiner,Binquan Luan APL Mach. Learn. 2, 026115 (2024) Read the article → The development of thermodynamically consistent and physics-informed equation-of-state model through machine learning    J. Hinz,Dayou Yu,Deep Shankar Pandey,Hitesh Sapkota,Qi Yu,D. I. Mihaylov,V. V. Karasiev,S. X. Hu APL Mach. Learn. 2, 026116 (2024) Read the article → Inhibition behaviour of Schiff base compund on the corrosion of mild steel in hydrochloric acid solution  Jwan A. Ibrahim,Hiba H. Ibraheem,Haithem T. Hussein AIP Conf. Proc. 3097, 030018 (2024) Read the article → Synthesis, molecular docking, and anti-tumor activity of pyrazole derivatives  Mariam H. Adel,Hiba H. Ibraheem AIP Conf. Proc. 3097, 030021 (2024) Read the article → Using bioinformatics tools to detect the effect of smoking on the α-amylase enzyme  Baydaa Hamad Obaid Saleh,Hasan kadhim Nimr AIP Conf. Proc. 3097, 030028 (2024) Read the article → Molecular dynamics simulation study of nitrogen vacancy color centers prepared by carbon ion implantation into diamond    Wei Zhao,Zongwei Xu,Pengfei Wang,Hanyi Chen Nanotechnol. Precis. Eng. 7, 033007 (2024) Read the article → Ultrafast state-selective tunneling in two-dimensional semiconductors with a phase- and amplitude-controlled THz-scanning tunneling microscope    L. Bobzien,J. Allerbeck,S. E. Ammerman,R. Torsi,J. A. Robinson,B. Schuler APL Mater. 12, 051110 (2024) Read the article → The electronic structure and magnetic properties of stable Sr2BB′O5 (B = Fe, Co, Ni and B′ = Co, Ni, Mn) with the brownmillerite structure    Zhiqing Huang,Zaibing Chen,Xin Li,Zhenjie Zhao,Wenhui Xie AIP Advances 14, 055013 (2024) Read the article → The characteristics and mechanical properties of Mo/VC interface structures via first-principles calculations    Wenya Xu,Chen Wang,Zhi Li,Yanjie Shi,Hongfu Li,Jian Li,Yanming Liu,Pan Dai,Yu Meng,Wenting Liu,Xianghong Lv,Na Jin AIP Advances 14, 055112 (2024) Read the article → A multiscale study of the influence of aggregate type on adhesion at the asphalt–aggregate interface    Anshuai Su,Hua Yin,Sunbule Bao,Jianguo Zhao,Jiawei Li,Shiquan Li AIP Advances 14, 055207 (2024) Read the article → Excited-state properties of Cu-TADF complexes: A density functional theory study    Ajith Ashokan,Veaceslav Coropceanu,Seyhan Salman AIP Advances 14, 055210 (2024) Read the article → Half-metallic Heusler alloy/AlP based magnetic tunnel junction    Kaifang Qu,Qiyun Xie,Wei Wang AIP Advances 14, 055311 (2024) Read the article → Experimental and kinetic analysis of the fluorocarbon structures and coal particles at the microscale  Kai Wang (王凯),王凯,Min Xu (徐敏),徐敏,Biao Zhou (周彪),周彪,Yangyang Guo (郭阳阳),郭阳阳,Dezheng Wang (王德政),王德政 Physics of Fluids 36, 056609 (2024) Read the article → Theoretical investigations on the natural bond orbital, HOMO-LUMO, contour maps, and energy gap of diatrizoate  Huda M. Jawad,Farah A. Jasim AIP Conf. Proc. 3097, 090004 (2024) Read the article → A theoretical study of the electronic structures of metal-semiconductor-metal junction and their electrical properties  Shurooq H. Almehanyah AIP Conf. Proc. 3097, 090006 (2024) Read the article → Study of molecular structure, vibrational spectroscopy, and HOMO-LUMO of bromocyclohexane, iodobenzene, and chlorobenzene by density functional theory  Huda M. Jawad,Ahlam M. Kadhim,Farah A. Jasim AIP Conf. Proc. 3097, 090007 (2024) Read the article → Tutorial: AI-assisted exploration and active design of polymers with high intrinsic thermal conductivity    Xiang Huang,Shenghong Ju J. Appl. Phys. 135, 171101 (2024) Read the article → Dissipative particle dynamics for coarse-grained models  Tine Curk J. Chem. Phys. 160, 174115 (2024) Read the article → The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques  Qiming Sun J. Chem. Phys. 160, 174116 (2024) Read the article → Statistical theory of fluids confined in quenched disordered porous media  Mamta Yadav,Ankit Singh,Yashwant Singh J. Chem. Phys. 160, 174117 (2024) Read the article → Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals  Moses K. J. Chung,Jay W. Ponder J. Chem. Phys. 160, 174118 (2024) Read the article → A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets  Mads Greisen Højlund,Ove Christiansen J. Chem. Phys. 160, 174119 (2024) Read the article → Non-adiabatic direct quantum dynamics using force fields: Toward solvation    L. L. E. Cigrang,J. A. Green,S. Gómez,J. Cerezo,R. Improta,G. Prampolini,F. Santoro,G. A. Worth J. Chem. Phys. 160, 174120 (2024) Read the article → Electronic structure and optical spectral analysis of the MnO42− anion with consideration of site and Jahn–Teller distortion  Ronald L. Birke J. Chem. Phys. 160, 174314 (2024) Read the article → Dynamic density functional theory with inertia and background flow    R. D. Mills-Williams,B. D. Goddard,A. J. Archer J. Chem. Phys. 160, 174901 (2024) Read the article → Lattice thermal conductivity of solid LiF based on machine learning force fields and the Green–Kubo approach    Si-xuan Li,Di Fan,Jia-chen Wang,Wen-qian Chen,Hong-zhou Song,Yong Lu J. Appl. Phys. 135, 175901 (2024) Read the article → Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation    Moritz Brütting,Hilke Bahmann,Stephan Kümmel J. Chem. Phys. 160, 181101 (2024) Read the article → Preferential composition during nucleation and growth in multi-principal element alloys    Saswat Mishra,Alejandro Strachan J. Appl. Phys. 135, 183102 (2024) Read the article → A spin-torque nano-oscillator based on interlayer-coupled meron–skyrmion pairs with a fixed orbit    Qiyun Yi,Ting Han,Jinyi Jiang,Xiangjun Xing J. Appl. Phys. 135, 183901 (2024) Read the article → Current density functional framework for spin–orbit coupling: Extension to periodic systems    Yannick J. Franzke,Christof Holzer J. Chem. Phys. 160, 184101 (2024) Read the article → Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans' theorem: An accurate description of methane photolysis  Aaditya Manjanath,Ryoji Sahara,Kaoru Ohno,Yoshiyuki Kawazoe J. Chem. Phys. 160, 184102 (2024) Read the article → Ab initio dispersion potentials based on physics-based functional forms with machine learning  Corentin Villot,Ka Un Lao J. Chem. Phys. 160, 184103 (2024) Read the article → Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex  Kwang Hyun Cho,Seogjoo J. Jang,Young Min Rhee J. Chem. Phys. 160, 184104 (2024) Read the article → Understanding the cavity Born–Oppenheimer approximation    Marit R. Fiechter,Jeremy O. Richardson J. Chem. Phys. 160, 184107 (2024) Read the article → Improving second-order Møller–Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential  Ka Un Lao,Corentin Villot J. Chem. Phys. 160, 184108 (2024) Read the article → Novel barostat implementation for molecular dynamics    Jiří Janek,Jiří Kolafa J. Chem. Phys. 160, 184111 (2024) Read the article → : Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics    Ibrahim Dawod,Sebastian Cardoch,Tomas André,Emiliano De Santis,Juncheng E,Adrian P. Mancuso,Carl Caleman,Nicusor Timneanu J. Chem. Phys. 160, 184112 (2024) Read the article → Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl b derivate    Michael Riedl,Thomas Renger,Joachim Seibt J. Chem. Phys. 160, 184114 (2024) Read the article → Ion solvation free energy calculations based on first-principles molecular dynamics thermodynamic integration  Chao Lin,Xiaojun He,Cong Xi,Qianfan Zhang,Lin-Wang Wang J. Chem. Phys. 160, 184115 (2024) Read the article → Uncertainties of predictions from temperature replica exchange simulations    Pavel Kříž,Jan Beránek,Vojtěch Spiwok J. Chem. Phys. 160, 184116 (2024) Read the article → Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes  Feiyang Huang,Mo Xiong,Jian Zhou,Tao Yang J. Chem. Phys. 160, 184302 (2024) Read the article → Kinetic energy dependence and potential energy surface of the spin-forbidden reaction Sm+ (8F) + N2O (1Σ+) → SmO+ (6Δ) + N2 (1Σg+)  David H. Loertscher,Brandon C. Stevenson,P. B. Armentrout J. Chem. Phys. 160, 184303 (2024) Read the article → CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest–host potential and quantum spectra computations    Álvaro Valdés,Rita Prosmiti J. Chem. Phys. 160, 184304 (2024) Read the article → Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation  Mauricio Mocelim,Mylena N. Santos,Albert F. B. Bittencourt,Tuanan C. Lourenço,Juarez L. F. Da Silva J. Chem. Phys. 160, 184305 (2024) Read the article → Absorption and fluorescence spectroscopy of cold proflavine ions isolated in the gas phase  Thomas Toft Lindkvist,Christina Kjær,Jeppe Langeland,Emil Vogt,Henrik G. Kjaergaard,Steen Brøndsted Nielsen J. Chem. Phys. 160, 184306 (2024) Read the article → The water bimodal inherent structure and the liquid–liquid transition as proposed by the experimental density data  Francesco Mallamace,Domenico Mallamace J. Chem. Phys. 160, 184501 (2024) Read the article → Thermal transport of confined water molecules in quasi-one-dimensional nanotubes  Shun Imamura,Yusei Kobayashi,Eiji Yamamoto J. Chem. Phys. 160, 184503 (2024) Read the article → Transferable local density-dependent friction in tert-butanol/water mixtures    Moritz Mathes,Viktor Klippenstein,Nico F. A. van der Vegt J. Chem. Phys. 160, 184504 (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. 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