Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2024 Quantum Chemistry MY SETTINGS > Concepts in Monte Carlo sampling  Gabriele Tartero,Werner Krauth Am. J. Phys. 92, 65–77 (2024) Read the article → Celebrating 25 years of 2D IR spectroscopy  Carlos Baiz,Jens Bredenbeck,Minhaeng Cho,Thomas Jansen,Amber Krummel,Sean Roberts J. Chem. Phys. 160, 010401 (2024) Read the article → My life in science: Lessons for yours?  John P. Perdew J. Chem. Phys. 160, 010402 (2024) Read the article → Quantum computing for chemistry and physics applications from a Monte Carlo perspective    Guglielmo Mazzola J. Chem. Phys. 160, 010901 (2024) Read the article → Improvement in hot carrier dynamics of all-inorganic halide perovskite CsPbI3 on doping Cu  Shaona Bose,Ankit Sharma,Somnath Mahato,Naresh Chandra Maurya,Baidyanath Roy,Sanjeev Kumar Srivastava,K. V. Adarsh,Samit K. Ray Appl. Phys. Lett. 124, 011901 (2024) Read the article → Regulating droplet impact dynamics of nanoparticle suspension: Phenomena, mechanisms, and implications  Hubao A (阿湖宝),阿湖宝,Hao Cao (曹皓),曹皓,Ran Hu (胡冉),胡冉,Yi-Feng Chen (陈益峰),陈益峰,Chengqun Gui (桂成群),桂成群,Zhibing Yang (杨志兵),杨志兵 Physics of Fluids 36, 012002 (2024) Read the article → Coordination environment-induced ionic–electronic transport transition in LiVO3  Xingxing Zhao,Zhenfang Xing,Liang Ma,Di Peng,Jinqun Cai,Yonghao Han,Lin Zhao Appl. Phys. Lett. 124, 012102 (2024) Read the article → Field-free magnetic switching dependence on lateral interfaces in synthetic antiferromagnets by ion implantation  Bowen Shen,Meiyin Yang,Yanru Li,Peiyue Yu,Jianfeng Gao,Baoshan Cui,Guoqiang Yu,Jun Luo Appl. Phys. Lett. 124, 012401 (2024) Read the article → Enhancing magnetocrystalline anisotropy through interface coupling in a 2D ferromagnetic Fe3GeTe2/VI3 heterostructure  Long Tang,Yan Zhou,Chaoyang Kang,Bo Wen,Jianjun Tian,Weifeng Zhang Appl. Phys. Lett. 124, 012403 (2024) Read the article → Spin-transfer-torque induced spatially nonuniform switching in ferrimagnets  Xue Zhang,Zhengde Xu,Jie Ren,Yixiao Qiao,Weijia Fan,Zhifeng Zhu Appl. Phys. Lett. 124, 012405 (2024) Read the article → Plasma screening effect in warm solid-density iron plasma  Gérald Faussurier Phys. Plasmas 31, 012701 (2024) Read the article → Near-surface electronic structure in strained Ni-ferrite films: An x-ray absorption spectroscopy study    S. Saha,R. Knut,A. Gupta,F. Radu,C. Luo,O. Karis,D. A. Arena J. Vac. Sci. Technol. A 42, 012702 (2024) Read the article → Oxygen vacancies stabilized charged domain walls in ferroelectric hafnium oxide  Zhongshan Xu,Xiaona Zhu,Guo-Dong Zhao,David Wei Zhang,Shaofeng Yu Appl. Phys. Lett. 124, 012902 (2024) Read the article → An extension of first principle combined Monte Carlo method to simulate secondary electron yield of anisotropic crystal Al2O3  Jianwei Zhang,Ying Niu,Runqi Yan,Rongqi Zhang,Meng Cao,Yongdong Li,Chunliang Liu,Jiawei Zhang,Wei Luo J. Appl. Phys. 135, 013301 (2024) Read the article → Effects of the growth parameters on the surface quality of InN films  Peng Su,Junhong Pei,Jinping Luo,Guangyu Zheng,Yukang Sun,Lijun Liu J. Vac. Sci. Technol. A 42, 013410 (2024) Read the article → Active learning with moment tensor potentials to predict material properties: Ti0.5Al0.5N at elevated temperature    F. Bock,F. Tasnádi,I. A. Abrikosov J. Vac. Sci. Technol. A 42, 013412 (2024) Read the article → A versatile pressure-cell design for studying ultrafast molecular-dynamics in supercritical fluids using coherent multi-pulse x-ray scattering    Priyanka Muhunthan,Haoyuan Li,Guillaume Vignat,Edna R. Toro,Khaled Younes,Yanwen Sun,Dimosthenis Sokaras,Thomas Weiss,Ivan Rajkovic,Taito Osaka,Ichiro Inoue,Sanghoon Song,Takahiro Sato,Diling Zhu,John L. Fulton,Matthias Ihme Rev. Sci. Instrum. 95, 013901 (2024) Read the article → On the transport of tracer particles in two-dimensional plasma edge turbulence    T. Gheorghiu,F. Militello,J. Juul Rasmussen Phys. Plasmas 31, 013901 (2024) Read the article → Bond length alternation of π-conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method  Duyen B. Nguyen,Koblar A. Jackson,Juan E. Peralta J. Chem. Phys. 160, 014101 (2024) Read the article → Influence of fourth-order vibrational corrections on semi-experimental () structures of linear molecules  Peter R. Franke,John F. Stanton J. Chem. Phys. 160, 014102 (2024) Read the article → Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke's atoms    Lin Hou,Tom J. P. Irons,Yanyong Wang,James W. Furness,Andrew M. Wibowo-Teale,Jianwei Sun J. Chem. Phys. 160, 014103 (2024) Read the article → Determining internal coordinate sets for optimal representation of molecular vibration    Kemal Oenen,Dennis F. Dinu,Klaus R. Liedl J. Chem. Phys. 160, 014104 (2024) Read the article → Development of a machine learning finite-range nonlocal density functional  Zehua Chen,Weitao Yang J. Chem. Phys. 160, 014105 (2024) Read the article → A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules  Abigail Pavlicek,Zachary W. Windom,Ajith Perera,Rodney J. Bartlett J. Chem. Phys. 160, 014106 (2024) Read the article → Photodissociation of CO2 via the 1Πg state: Wavelength-dependent imaging studies of O(1D2) photoproducts  Qian Liu,Qinghua Gao,Peng Liu,Xueming Yang,Shengrui Yu J. Chem. Phys. 160, 014301 (2024) Read the article → Theoretical insight into clocking in a molecular mixed-valence cell of quantum cellular automata through the vibronic approach  Andrew Palii,Sergey Aldoshin,Boris Tsukerblat J. Chem. Phys. 160, 014302 (2024) Read the article → UV-VUV absorption spectra of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate in gas phase  Atanu Bhattacharya,Param Jeet Singh,Suman Das J. Chem. Phys. 160, 014303 (2024) Read the article → Bond dissociation energy of N2 measured by state-to-state resolved threshold fragment yield spectra  Peng Wang,Shiyan Gong,Yixuan Li,Yuxiang Mo J. Chem. Phys. 160, 014304 (2024) Read the article → NMR spectroscopy of a 18O-labeled rhodium paddlewheel complex: Isotope shifts, 103Rh–103Rh spin–spin coupling, and 103Rh singlet NMR    Harry Harbor-Collins,Mohamed Sabba,Christian Bengs,Gamal Moustafa,Markus Leutzsch,Malcolm H. Levitt J. Chem. Phys. 160, 014305 (2024) Read the article → Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: Computational chemistry study    N. D. Afify,M. B. Sweatman J. Chem. Phys. 160, 014501 (2024) Read the article → Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces  Tianhui Liu,Tianze Peng,Bina Fu,Dong H. Zhang J. Chem. Phys. 160, 014703 (2024) Read the article → Oxidation tuning of ferroic transitions in Gd2C monolayer  Xinyu Yang,Shuai Dong J. Chem. Phys. 160, 014705 (2024) Read the article → Probing the thermal resistance of solid–liquid interfaces in nanofluids with molecular dynamics  Iván Carrillo-Berdugo,Javier Navas,Ricardo Grau-Crespo J. Chem. Phys. 160, 014706 (2024) Read the article → Modeling the near-field effect on molecular excited states using the discrete interaction model/quantum mechanical method  Hepeng Ye,Jeffrey C. Becca,Lasse Jensen J. Chem. Phys. 160, 014707 (2024) Read the article → Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations    Namrata Jaykhedkar,Roman Bystrický,Milan Sýkora,Tomáš Bučko J. Chem. Phys. 160, 014710 (2024) Read the article → A story of two transitions: From adhesive to abrasive wear and from ductile to brittle regime    S. Z. Wattel,J.-F. Molinari J. Chem. Phys. 160, 014711 (2024) Read the article → Differential local ordering of mixed crowders determines effective size and stability of ss-DNA capped gold nanoparticle  Sibasankar Panigrahy,Divya Nayar J. Chem. Phys. 160, 014901 (2024) Read the article → On the nature of screening in charge-regulated macroion solutions  Sunita Kumari,Rudolf Podgornik J. Chem. Phys. 160, 014905 (2024) Read the article → Onset of glassiness in two-dimensional ring polymers: Interplay of stiffness and crowding  Sayantan Ghosh,Satyavani Vemparala,Pinaki Chaudhuri J. Chem. Phys. 160, 014906 (2024) Read the article → Equation of state for tungsten obtained by direct solving the partition function  Yue-Yue Tian,Bo-Yuan Ning,Hui-Fen Zhang,Xi-Jing Ning J. Appl. Phys. 135, 015102 (2024) Read the article → Phonon diffraction and interference using nanometric features  Paul Desmarchelier,Efstratios Nikidis,Roman Anufriev,Anne Tanguy,Yoshiaki Nakamura,Joseph Kioseoglou,Konstantinos Termentzidis J. Appl. Phys. 135, 015103 (2024) Read the article → Computational study on the structural, electronic, lattice vibration, and magnetism in Zn(1−x)FexSeyTe(1−y) quaternary materials    Kunsa Haho Habura,Mesfin Asfaw Afrassa,Fekadu Gashaw Hone AIP Advances 14, 015203 (2024) Read the article → Modulation of the optical and transport properties of epitaxial SrNbO3 thin films by defect engineering  Shammi Kumar,Jibril Ahammad,Dip Das,Rakesh Kumar,Sankar Dhar,Priya Johari J. Appl. Phys. 135, 015303 (2024) Read the article → Machine learning based hybrid ensemble models for prediction of organic dyes photophysical properties: Absorption wavelengths, emission wavelengths, and quantum yields    Kapil Dev Mahato,S. S. Gourab Kumar Das,Chandrashekhar Azad,Uday Kumar APL Mach. Learn. 2, 016101 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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