Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2024 Quantum Chemistry MY SETTINGS > Machine-learning-derived thermal conductivity of two-dimensional TiS2/MoS2 van der Waals heterostructures    A. K. Nair,C. M. Da Silva,C. H. Amon APL Mach. Learn. 2, 036115 (2024) Read the article → Elusive supported surface M2Ox dimer active site (M = Re, W, Mo, Cr, V, Nb, and Ta)  Israel E. Wachs J. Vac. Sci. Technol. A 42, 063202 (2024) Read the article → Molecular dynamics of quantitative evaluation of confined fluid behavior in nanopores media and the influencing mechanism: Pore size and pore geometry    Rixin Zhao,Haitao Xue,Shuangfang Lu,H. Chris Greenwell,Yaohui Xu,Taohua He,Valentina Erastova Physics of Fluids 36, 092027 (2024) Read the article → Extending van der Waals equation of state by molecular potential theory to study nano-confined gas properties  Shouya Wu (武守亚),武守亚 Physics of Fluids 36, 092029 (2024) Read the article → Modulating solute transport in magnetohydrodynamic pulsatile electroosmotic micro-channel flow: Role of symmetric and asymmetric wall zeta potentials    Debabrata Das (দেবব্রত দাস),দেবব্রত দাস,Nanda Poddar (নন্দ পোদ্দার),নন্দ পোদ্দার,Rishi Raj Kairi (ঋষি রাজ কৈরী),ঋষি রাজ কৈরী Physics of Fluids 36, 092030 (2024) Read the article → Dynamic local field correction of the one-component plasma    Hanno Kählert Phys. Plasmas 31, 092109 (2024) Read the article → Impact of helium nanobubbles on tungsten fuzz nanostructure conductivity    M. M. Tsventoukh,V. V. Kulagin Phys. Plasmas 31, 092509 (2024) Read the article → Experimental validation of a collision-radiation dataset for molecular hydrogen in plasmas    Keisuke Fujii,Keiji Sawada,Arseniy Kuzmin,Motoshi Goto,Masahiro Kobayashi,Liam H. Scarlett,Dmitry V. Fursa,Igor Bray,Mark C. Zammit,Theodore M. Biewer Phys. Plasmas 31, 092512 (2024) Read the article → Molecular dynamics simulation of slit rheometer for predicting shear thinning of short polyethylene chains  Tzu-Chuan Chang (張子娟),張子娟,Rong-Yeu Chang (張榮語),張榮語,Huan-Chang Tseng (曾煥錩),曾煥錩 Physics of Fluids 36, 093123 (2024) Read the article → Theoretical investigations on the radiative opacity of Sn plasmas with an open 4d orbital using a detailed-level accounting model    Guanpeng Yan,Cheng Gao,Yong Hou,Fengtao Jin,Yongjun Li,Jiaolong Zeng,Jianmin Yuan Phys. Plasmas 31, 093303 (2024) Read the article → High-n Rydberg transition spectroscopy for heavy impurity transport studies in W7-X (invited)  Colin Swee,Benedikt Geiger,Oliver Ford,Martin O'Mullane,Peter Poloskei,Felix Reimold,Thilo Romba,Thomas Wegner,W7-X Team Rev. Sci. Instrum. 95, 093539 (2024) Read the article → Binary phase separation in strongly coupled plasma    Farida Batool,Venkata Sathish Akella,Sanat Kumar Tiwari Phys. Plasmas 31, 093702 (2024) Read the article → Masked pretraining strategy for neural potentials    Zehua Zhang,Zijie Li,Amir Barati Farimani AIP Advances 14, 095031 (2024) Read the article → Effect of ions anisotropy pressure on the ion-acoustic cnoidal waves in electron–positron–ion magnetoplasmas    Albandari W. Alrowaily,Muhammad Khalid,Abdul Kabir,Rasool Shah,C. G. L. Tiofack,Weaam Alhejaili,S. A. El-Tantawy AIP Advances 14, 095324 (2024) Read the article → Concurrent processes in the time-resolved solvation and Coulomb ejection of sodium ions in helium nanodroplets  Florent Calvo J. Chem. Phys. 161, 121101 (2024) Read the article → Magnetic phase transition and cryogenic magnetocaloric properties in the RE6Ni2.3In0.7 (RE = Ho, Er, and Tm) compounds    Yang Xie,Jinyi Wang,Fuyu Yang,Jiayu Ying,Yikun Zhang J. Appl. Phys. 136, 123910 (2024) Read the article → Stochastic Schrödinger equation for hot-carrier dynamics in plasmonic systems  Giulia Dall'Osto,Mirko Vanzan,Stefano Corni,Margherita Marsili,Emanuele Coccia J. Chem. Phys. 161, 124103 (2024) Read the article → Insights into the ferroelectric orthorhombic phase formation in doped HfO2 thin films    Yichen Wen,Maokun Wu,Boyao Cui,Xuepei Wang,Yishan Wu,Yu-Chun Li,Sheng Ye,Pengpeng Ren,Hong-Liang Lu,Runsheng Wang,Zhigang Ji,Ru Huang J. Appl. Phys. 136, 124105 (2024) Read the article → Jump discontinuities of finite-basis-set exchange–correlation potentials at atomic nuclei  Conrad C. Moore,Viktor N. Staroverov J. Chem. Phys. 161, 124106 (2024) Read the article → Fragment quantum embedding using the Householder transformation: A multi-state extension based on ensembles  Filip Cernatic,Emmanuel Fromager,Saad Yalouz J. Chem. Phys. 161, 124107 (2024) Read the article → OQuPy: A Python package to efficiently simulate non-Markovian open quantum systems with process tensors  Gerald E. Fux,Piper Fowler-Wright,Joel Beckles,Eoin P. Butler,Paul R. Eastham,Dominic Gribben,Jonathan Keeling,Dainius Kilda,Peter Kirton,Ewen D. C. Lawrence,Brendon W. Lovett,Eoin O'Neill,Aidan Strathearn,Roosmarijn de Wit J. Chem. Phys. 161, 124108 (2024) Read the article → Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field  Yuchi Chen,Qiangqiang Huang,Te-Huan Liu,Ronggui Yang,Xin Qian J. Chem. Phys. 161, 124111 (2024) Read the article → Divergences in classical and quantum linear response and equation of motion formulations  Erik Rosendahl Kjellgren,Peter Reinholdt,Karl Michael Ziems,Stephan P. A. Sauer,Sonia Coriani,Jacob Kongsted J. Chem. Phys. 161, 124112 (2024) Read the article → Constructing potential energy surface for carbon-chain containing systems using the radial angular network with gradual expansion method  C. T. Bop,F. Lique J. Chem. Phys. 161, 124113 (2024) Read the article → Mapping Rashba-spin-valley coalescence in two-dimensional monolayers via high-throughput first-principles calculations    Anu Arora,Shivam Sharma,Abir De Sarkar J. Appl. Phys. 136, 124301 (2024) Read the article → Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations  Ana Martin-Somer,Javier Catalán J. Chem. Phys. 161, 124301 (2024) Read the article → Observation of halogen-like behavior of gold in fluorinated bimetallic CoAuF1-2− and CuAuF1-2− clusters: Anion photoelectron spectroscopy and density functional theory  Zhen-Chao Long,Aaron Shah,Huta Banjade,Kai-Wen Liu,Hong-Guang Xu,Weijun Zheng,Puru Jena J. Chem. Phys. 161, 124304 (2024) Read the article → Electron–photon–phonon interactions in Dirac semimetals: Magneto-optical absorption and mobility analysis    Nguyen N. Hieu,Chuong V. Nguyen,S. S. Kubakaddi,Le T. Hoa,Huynh V. Phuc J. Appl. Phys. 136, 124305 (2024) Read the article → Investigation on the vibrational relaxation and ultrafast electronic dynamics of S1 state in 2,4-difluoroanisole  Ling Cao,Yanmei Wang,Xin Lu,Song Zhang J. Chem. Phys. 161, 124307 (2024) Read the article → A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction  Ajay Mohan Singh Rawat,Mohammed Alamgir,Sugata Goswami,Susanta Mahapatra J. Chem. Phys. 161, 124308 (2024) Read the article → Blueshift or redshift? Effect of hydrogen bonding interactions on the C≡N stretching frequency of 5-cyanoindole  Yuyao Yang,Ruoqi Zhao,Wenkai Zhang,Jiali Gao,Feng Gai J. Chem. Phys. 161, 124310 (2024) Read the article → Temperature behavior of the velocity autocorrelation function in large MD models of water  A. V. Anikeenko,Yu. I. Naberukhin J. Chem. Phys. 161, 124502 (2024) Read the article → Revealing the molecular structures of α-Al2O3(0001)–water interface by machine learning based computational vibrational spectroscopy  Xianglong Du,Weizhi Shao,Chenglong Bao,Linfeng Zhang,Jun Cheng,Fujie Tang J. Chem. Phys. 161, 124702 (2024) Read the article → Shape-dependent oxidation rates of nano-structured silver particles    Diego Chaparro,Eirini Goudeli J. Chem. Phys. 161, 124704 (2024) Read the article → The impact of mechanical strain on magnetic and structural properties of 2D materials: A Monte Carlo study  Aytac Celik J. Chem. Phys. 161, 124705 (2024) Read the article → A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates  J. T. Kohn,S. Grimme,A. Hansen J. Chem. Phys. 161, 124707 (2024) Read the article → Confined fluid dynamics in a viscoelastic, amorphous, and microporous medium: Study of a kerogen by molecular simulations and the generalized Langevin equation  Kristina Ariskina,Guillaume Galliéro,Amaël Obliger J. Chem. Phys. 161, 124901 (2024) Read the article → Nitrosation mechanisms, kinetics, and dynamics of the guanine and 9-methylguanine radical cations by nitric oxide—Radical–radical combination at different electron configurations  Jonathan Benny,Toru Saito,Jianbo Liu J. Chem. Phys. 161, 125101 (2024) Read the article → Comparative study of atomic models of plastic deformation mechanism in ductile inorganic semiconductors: A theoretical discussion    Jun Luo,Zhiqiang Gao,Jiawei Zhang,Xun Shi,Lidong Chen J. Appl. Phys. 136, 125102 (2024) Read the article → Multifold degenerated phonon points in the cubic Nb3Bi compound    Manasa MSL,Aiswarya T.,Andrzej Ptok,G. Vaitheeswaran J. Appl. Phys. 136, 125104 (2024) Read the article → Effect of four-phonon scattering on thermal transport of γ-graphyne revealed by atomic cluster expansion    Chunfeng Cui,Yuwen Zhang,Tao Ouyang,Chao Tang,Chaoyu He,Jin Li,Jianxin Zhong J. Appl. Phys. 136, 125107 (2024) Read the article → Comprehensive analysis of chemical composition, electronic, luminescent, and electrical properties of amorphous graphite-silicon carbide thin films: A comparative study of as-deposited and post-annealed states    Hadjer Herir,M'hamed Guezzoul,Azzeddine Mokadem,Youssef Larbah,M'hammed Bouslama J. Appl. Phys. 136, 125301 (2024) Read the article → Dissociative electron attachment and Ar+ reaction with chromium hexacarbonyl, 296–400 K  Thomas M. Miller,Virginia G. Rodriguez,Shaun G. Ard,Albert A. Viggiano,Nicholas S. Shuman J. Chem. Phys. 161, 126101 (2024) Read the article → Probing defect states in 2D perovskites by two-photon absorption  Qixing Wang,Zhiyuan Jin,Qi Zhang,Dingguan Wang,Yu Jie Zheng Appl. Phys. Lett. 125, 131105 (2024) Read the article → Reconstructive metal–semiconductor phase transition between nonlayered and layered tungsten dinitride  Xiaoting Tang,Shijie Wang,Jun Zhou,Lee A. Burton,Yuanping Feng,Yi Liu Appl. Phys. Lett. 125, 131901 (2024) Read the article → Trapping mechanism transition of γ-ray irradiation on p-GaN gate stack on gate applying voltage swing  Junyan Zhu,Jihong Ding,Keqing OuYang,Xinbo Zou,Hongping Ma,Liang Li,Debin Zhang,Jianjun Zhou,Yiwu Qiu,Xinjie Zhou,Tao Wang,Wei Huang,David Wei Zhang Appl. Phys. Lett. 125, 132103 (2024) Read the article → Study of photoluminescence from defects in electron-irradiated beta-Ga2O3  Yufei Zhang,Jing Li,Zunpeng Xiao,Gangyuan Jia,Kaiyue Wang,Zhenxing Qin,Junlin Li Appl. Phys. Lett. 125, 132106 (2024) Read the article → Selective control of valley polarization in monolayer transition metal dichalcogenides among multiexcitonic states  Lun Liang,Di Yang,Wen Liu,Fanyao Qu,Ning Hao,Ping Zhang,Jiyong Fu Appl. Phys. Lett. 125, 132402 (2024) Read the article → A hydrophilic porous graphene aerogel electrode with a large specific surface area for high-performance all-aqueous thermally regenerative batteries  Liang Zhang,Yichao An,Yu Shi,Jun Li,Xun Zhu,Qiang Liao Appl. Phys. Lett. 125, 133901 (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. 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