Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2025 Quantum Chemistry MY SETTINGS > Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective    Yuzhi Xu,Haowei Ni,Fanyu Zhao,Qinhui Gao,Ziqing Zhao,Chia-Hua Chang,Yanran Huo,Shiyu Hu,Yike Zhang,Radu Grovu,Hermione He,John Z. H. Zhang,Yuanqing Wang AIP Advances 15, 010601 (2025) Read the article → Interface effects in the phase determination of Hf0.5Zr0.5O2 epitaxial thin films    Jesse Schimpf,Wang Zhang,Mahir Manna,Sandhya Susarla,Xue-Zeng Lu,James M. Rondinelli,Lane W. Martin APL Mater. 13, 011104 (2025) Read the article → Revised direct bandgap and band parameters for AlP: hybrid-functional first-principles calculations vs experiment    Cónal Murphy,Eoin P. O'Reilly,Christopher A. Broderick APL Mater. 13, 011110 (2025) Read the article → Deposition and splashing characteristics of ionic liquid nanodroplet impacting surfaces in electrospray  Yuxiang Chen (陈宇翔),陈宇翔,Weizong Wang (王伟宗),王伟宗,Yufeng Cheng (程玉峰),程玉峰,Guangchuan Zhang (张广川),张广川 Physics of Fluids 37, 012016 (2025) Read the article → Transport of lithium droplets between two nonparallel iron plates: A molecular dynamics study  Songchang Liu (刘松畅),刘松畅,Jiaxin Liu (刘嘉欣),刘嘉欣,Jin Yong Lee (이진용),이진용 Physics of Fluids 37, 012105 (2025) Read the article → Heteroatomic doping induces charge rearrangement to optimize carrier dynamics in 2D halide perovskites  Jixiang Zhou,Jing Yang,Xueke Yu,Yongfeng Liu,Si Zhou,Jijun Zhao,Wei Pei Appl. Phys. Lett. 126, 012109 (2025) Read the article → The evaporation characteristics and molecular cluster variation of diesel droplets in supercritical environment  Quan Hu (胡全),胡全,Ruina Li (李瑞娜),李瑞娜,Dahai Yang (杨大海),杨大海,Feifan Liu (刘非凡),刘非凡,Qingcheng Liu (刘庆成),刘庆成,Hua Yue (悦华),悦华,Yang Meng (孟阳),孟阳 Physics of Fluids 37, 012115 (2025) Read the article → Theoretical analysis of thermal conductivities of water and heavy water based on thermal resistance network model  Sijing Sun,Qingxuan Wang,Saqlain Raza,Dengke Ma,Tsuneyoshi Nakayama,Jun Liu,Jun Zhou Appl. Phys. Lett. 126, 012202 (2025) Read the article → Ferroelectric polarizations engineered reversible skyrmion–bimeron switch in van der Waals heterostructure RuClBr/Ga2S3  Yong Lei,Wei Sun,Xianghong Niu,Wenqi Zhou,Xueke Yu,Yongjun Liu,Xiuyun Zhang Appl. Phys. Lett. 126, 013105 (2025) Read the article → Quantitative description of surface tension for nanodroplets containing ammonium sulfate and its application to the particle hygroscopicity prediction  Chao Zhang,Haoyang Lin,Zhichao Zhang,Yang Yang,Jinxiong Pan,Yueshe Wang,Alfred Wiedensohler Physics of Fluids 37, 013322 (2025) Read the article → Air curtain mechanism of bottom blowing oxygen copper smelting furnace  Hui Xu (徐辉),徐辉,Pin Shao (邵品),邵品,Zhanwei Chen (陈战巍),陈战巍 Physics of Fluids 37, 013328 (2025) Read the article → Tunneling effect in quantum-dot light-emitting diodes  Rongmei Yu,Jinbing Cheng,Yingying Lu,Chunying Pu,Ting Wang,Wenyu Ji Appl. Phys. Lett. 126, 013510 (2025) Read the article → Interlayer and intralayer magnetic interactions for room-temperature strong ferrimagnetism of layered organic–inorganic hybrid nanoplates    Qifeng Kuang,Bo Zhang,Baojuan Dong,Xiaoling Men,Bing Yang,Yangtao Zhou,Zhiwei Li,Xiaolei Shang,Teng Yang,Jianqi Huang,Da Li,Zhidong Zhang J. Appl. Phys. 137, 013908 (2025) Read the article → Solvatochromic charge model of isonitrile probes for investigating hydrogen-bond dynamics with 2DIR spectroscopy    Michał Maj J. Chem. Phys. 162, 014113 (2025) Read the article → Oscillations of a water droplet on a horizontally vibrating substrate  King L. Ng,Luís H. Carnevale,Michał Klamka,Piotr Deuar,Tomasz Bobinski,Panagiotis E. Theodorakis Physics of Fluids 37, 014121 (2025) Read the article → Convergent-beam attosecond x-ray crystallography    Henry N. Chapman,Chufeng Li,Saša Bajt,Mansi Butola,J. Lukas Dresselhaus,Dmitry Egorov,Holger Fleckenstein,Nikolay Ivanov,Antonia Kiene,Bjarne Klopprogge,Viviane Kremling,Philipp Middendorf,Dominik Oberthuer,Mauro Prasciolu,T. Emilie S. Scheer,Janina Sprenger,Jia Chyi Wong,Oleksandr Yefanov,Margarita Zakharova,Wenhui Zhang Struct. Dyn. 12, 014301 (2025) Read the article → Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons    Amit Daniely,Alon Zamir,Helen R. Eisenberg,Ester Livshits,Elettra Piacentino,Jennifer B. Bergner,Karin I. Öberg,Tamar Stein J. Chem. Phys. 162, 014303 (2025) Read the article → Full-dimensional accurate potential energy surface and dynamics for the unimolecular isomerization reaction CH3NC ⇌ CH3CN  Junlong Li,Junhong Li,Jun Li J. Chem. Phys. 162, 014305 (2025) Read the article → : Simulating water with two molecular states  Lucía F. Sedano,Carlos Vega,Eva G. Noya,Eduardo Sanz J. Chem. Phys. 162, 014502 (2025) Read the article → First principle investigation of Cr doping effect on the stability of NiFe2O4    Tianhao Rui,Yulin Lan,Congyi Li,Haibin Zhang,Xiaojing Liu AIP Advances 15, 015006 (2025) Read the article → Temperature-induced flexibility of graphene sheet facilitates RNA duplex unzipping: A molecular dynamics study    Maksym V. Karachevtsev,Victor A. Karachevtsev AIP Advances 15, 015007 (2025) Read the article → Ab initio study of randomly disordered hexagonal close-packed (rhcp) phase in platinum    L. Burakovsky,D. L. Preston,D. Errandonea J. Appl. Phys. 137, 015109 (2025) Read the article → Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing    Ping Yang,Huaming Zhang,Tianxin Luan,Ye Jin AIP Advances 15, 015110 (2025) Read the article → Density-functional theory formulated in terms of functional integrals    Gérald Faussurier AIP Advances 15, 015112 (2025) Read the article → Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones    A. Shukla,Sadhana Matth,Raghavendra Pal,S. S. A. Warsi,Himanshu Pandey AIP Advances 15, 015208 (2025) Read the article → Molecular dynamics simulation study on the pressure and temperature evolution of ultrasonic cavitation bubbles  Yibo Suo,Xijing Zhu,Chunmiao Zhao,Tai Gong,Zuoxiu Li,Guodong Gao,Chenglong Bi Physics of Fluids 37, 016111 (2025) Read the article → Quantifying sulfhydryl oxidation rates using Ellman's procedure  Wei Cao,Gurpreet S. Matharoo,M. Shajahan Gulam Razul,Erzsebet Szabo,Katarin A. MacLeod,Iris J. Joye,David A. Pink Physics of Fluids 37, 017116 (2025) Read the article → CG modeling of nucleosome arrays reveals the salt-dependent chromatin fiber conformational variability    Tiedong Sun,Nikolay Korolev,Alexander P. Lyubartsev,Lars Nordenskiöld J. Chem. Phys. 162, 024101 (2025) Read the article → Open-boundary molecular dynamics of ultrasound using supramolecular water models    Maša Lah,Nikolaos Ntarakas,Tilen Potisk,Petra Papež,Matej Praprotnik J. Chem. Phys. 162, 024103 (2025) Read the article → A partition function estimator  Ying-Chih Chiang,Frank Otto,Jonathan W. Essex J. Chem. Phys. 162, 024104 (2025) Read the article → Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects  Sheng-Rui Wang,Qiu Fang,Xiang-Yang Liu,Wei-Hai Fang,Ganglong Cui J. Chem. Phys. 162, 024105 (2025) Read the article → Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics  Biao Lan,Yanting Wang J. Chem. Phys. 162, 024106 (2025) Read the article → Newton's algorithm for discrete classical dynamics  Søren Toxvaerd J. Chem. Phys. 162, 024107 (2025) Read the article → Work-biased path-sampling calculations of chemical potentials: Principles and applications to uranium oxide  Orane Barbour,Jean-Paul Crocombette,Theo Beigbedder,Julien Tranchida,Manuel Athènes J. Chem. Phys. 162, 024108 (2025) Read the article → Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe's method  Simon Elias Schrader,Thomas Bondo Pedersen,Simen Kvaal J. Chem. Phys. 162, 024109 (2025) Read the article → Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals    Félix Moncada,Andrés Reyes,Lars G. M. Pettersson J. Chem. Phys. 162, 024110 (2025) Read the article → Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods  Shamik Chanda,Subhasish Saha,Sangita Sen J. Chem. Phys. 162, 024111 (2025) Read the article → Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function  Andreas Erbs Hillers-Bendtsen,Magnus Bukhave Johansen,Theo Juncker von Buchwald,Kurt V. Mikkelsen,Jeppe Olsen,Poul Jørgensen,Trygve Helgaker J. Chem. Phys. 162, 024114 (2025) Read the article → Analytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation  Xunkun Huang,WanZhen Liang J. Chem. Phys. 162, 024115 (2025) Read the article → The role of spin diffusion in endogenous metal ions DNP    Ilia B. Moroz,Daniel Jardón-Álvarez,Michal Leskes J. Chem. Phys. 162, 024201 (2025) Read the article → Supercarbon assembly inspired two-dimensional hourglass fermion  Mo Xiong,Tao Yang J. Chem. Phys. 162, 024301 (2025) Read the article → Room-temperature ferromagnetism of chromium-doped molybdenum disulfide synthesized via chemical vapor deposition    Shaolong Min,You Li,Ziyang Qu,Mingyan Liu,Yibin Zhao,Hongqian Zheng,Chengxi Huang,Erjun Kan,Yi Wan J. Appl. Phys. 137, 024302 (2025) Read the article → Electric dipole moment of excited octupolar molecules: Potential qubit implementation  Anatoly I. Ivanov J. Chem. Phys. 162, 024303 (2025) Read the article → Atomistic dynamics of elimination and substitution driven by entrance channel  Li Yang,Siwei Zhao,Hongyi Wang,Gang Fu,Wenqing Zhen,Xiang Bai,Jiaxu Zhang J. Chem. Phys. 162, 024304 (2025) Read the article → Electronic spectroscopy and excited state mixing of OThF  Arianna Rodriguez,Jiande Han,Jiarui Yan,Michael C. Heaven,Lan Cheng J. Chem. Phys. 162, 024305 (2025) Read the article → Exceptionally large fluctuations in orientational order: The lessons of large-deviation theory for liquid crystalline systems  Eleftherios Mainas,Richard M. Stratt J. Chem. Phys. 162, 024501 (2025) Read the article → The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm  Willem Gispen,Alberto Pérez de Alba Ortíz,Marjolein Dijkstra J. Chem. Phys. 162, 024502 (2025) Read the article → Toward mitigating the impact of non-bulk defects on describing water structure in salt aqueous solutions: Characterizing solution density with a network-based structural indicator  Jiale Han,Yitian Gao,Yixuan Feng,Zhiwu Yu,Jian Wu,Hongwei Fang J. Chem. Phys. 162, 024503 (2025) Read the article → Dynamical properties of hydrogen fluid at high pressures  G. Gliaudelis,V. Lukyanchuk,N. Chtchelkatchev,I. Saitov,N. Kondratyuk J. Chem. Phys. 162, 024504 (2025) Read the article → Dielectric profile at the Pt(111)/water interface    Jia-Xin Zhu,Jun Cheng,Katharina Doblhoff-Dier J. Chem. Phys. 162, 024702 (2025) 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.