Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2024 Quantum Chemistry MY SETTINGS > A Quick and Intuitive Demonstration of (Magnetic) Resonance Using Just Three Magnets    Yajun Wei Phys. Teach. 62, 650–652 (2024) Read the article → Phase of the order parameter in a symmetric superconductor–barrier–superconductor junction  E. E. Zubov Low Temp. Phys. 50, 982–991 (2024) Read the article → Polymorphic transition of solid deuterium into broken symmetry phase: Application of Mayer group expansion method  E. S. Yakub Low Temp. Phys. 50, 1037–1042 (2024) Read the article → Artificial-intelligence-driven shot reduction in quantum measurement    Senwei Liang,Linghua Zhu,Xiaolin Liu,Chao Yang,Xiaosong Li Chem. Phys. Rev. 5, 041403 (2024) Read the article → Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 109 on a laptop to 1012 determinants on a supercomputer  Hang Hu,Shiv Upadhyay,Lixin Lu,Andrew J. Jenkins,Tianyuan Zhang,Agam Shayit,Stefan Knecht,Xiaosong Li Chem. Phys. Rev. 5, 041404 (2024) Read the article → Elastic constants from charge density distribution in FCC high-entropy alloys using CNN and DFT    Hossein Mirzaee,Ramin Soltanmohammadi,Nathan Linton,Jacob Fischer,Serveh Kamrava,Pejman Tahmasebi,Dilpuneet Aidhy APL Mach. Learn. 2, 046104 (2024) Read the article → ETHOS: An automated framework to generate multi-fidelity constitutive data tables and propagate uncertainties to hydrodynamic simulations    Lucas J. Stanek,William E. Lewis,Kyle R. Cochrane,Christopher A. Jennings,Michael P. Desjarlais,Stephanie B. Hansen Phys. Plasmas 31, 102707 (2024) Read the article → Physicochemical properties of the confined hydrogen atom under dense semiclassical hydrogen plasma    Biswajit Das,Netai Das,Arijit Ghoshal Phys. Plasmas 31, 103512 (2024) Read the article → Turbulent models of shallow-water equations-based smoothed particle hydrodynamics  Tian Lirong (田丽蓉),田丽蓉,Gu Shenglong (顾声龙),顾声龙,Shao Songdong (邵颂东),邵颂东,Wu Yushuai (吴玉帅),吴玉帅 Physics of Fluids 36, 107164 (2024) Read the article → Performance of an oscillating water column wave energy converter device under random ocean waves and ocean currents  Santanu Kumar Dash,Santanu Koley,Siming Zheng (郑思明),郑思明 Physics of Fluids 36, 107165 (2024) Read the article → Quantum transport properties of hybrid BN–C nanotubes: Strong spin filtering effect robust against Stone–Wales defects    Haiqing Wan,Tong Chen,Wei Hu,Yee Sin Ang APL Mater. 12, 111103 (2024) Read the article → Molecular dynamics investigation of unsupported double-shock induced micro-jet behaviors in copper containing helium bubbles  Qiang Bao (鲍强),鲍强,Bao Wu (伍鲍),伍鲍,Xin-Xin Wang (王欣欣),王欣欣,Haonan Sui (隋昊男),隋昊男,Hua Y. Geng (耿华运),耿华运,Jian-Li Shao (邵建立),邵建立,Hai-Quan Sun (孙海权),孙海权,An-Min He (何安民),何安民,Pei Wang (王裴),王裴 Physics of Fluids 36, 112101 (2024) Read the article → Score-driven exponential random graphs: A new class of time-varying parameter models for temporal networks  D. Di Gangi,G. Bormetti,F. Lillo Chaos 34, 113101 (2024) Read the article → Multimodality in systems driven by Ornstein–Uhlenbeck noise  Bartłomiej Dybiec Chaos 34, 113105 (2024) Read the article → Active fractal networks with stochastic force monopoles and force dipoles: Application to subdiffusion of chromosomal loci    Sadhana Singh,Rony Granek Chaos 34, 113107 (2024) Read the article → Study of crystal property prediction based on dual attention mechanism and transfer learning    Yongyin Xu,Wei Deng,Jiaxin Zheng AIP Advances 14, 115001 (2024) Read the article → Landau-level terahertz emission from electrically biased graphene    Fumiyuki Inamura,Gen Ueda,Sunmi Kim,Mikhail Patrashin,Iwao Hosako,Susumu Komiyama,Kenji Ikushima APL Photonics 9, 116101 (2024) Read the article → Nonequilibrium steady state full counting statistics in the noncrossing approximation    Ido Zemach,André Erpenbeck,Emanuel Gull,Guy Cohen J. Chem. Phys. 161, 164113 (2024) Read the article → Faraday rotation method improves the upper limit of the electron electric–dipole–moment sensitivity  Huagang Xiao,Ruijie Zhang,Tao Gao J. Chem. Phys. 161, 164310 (2024) Read the article → A comparative AIMD study of electronic excitation-induced amorphization in 3C-SiC, TiC, and ZrC    Shuo Song,Sheng-Ze Wang,Ming Jiang,Wen Ji,Xi Tang,Chandra Veer Singh J. Appl. Phys. 136, 165903 (2024) Read the article → Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface    Faith G. Pritchard,Caleb J. C. Jordan,Jan R. R. Verlet J. Chem. Phys. 161, 170901 (2024) Read the article → Application of graph neural network in computational heterogeneous catalysis    Zihao Jiao,Ya Liu,Ziyun Wang J. Chem. Phys. 161, 171001 (2024) Read the article → Influence of magnetic interaction on four-peak GMI profile in FINEMET/Fe35Ni65 composite ribbons    J. Liu,M. Q. Li,X. T. Sun,X. Li,W. H. Xie,Z. J. Zhao J. Appl. Phys. 136, 173901 (2024) Read the article → Identifying the localized feature of 3d itinerant electrons of Fe in the van der Waals room-temperature ferromagnet Fe5GeTe2    Liang Zhou,Jiawei Liu,Rui Liang,Shuilin Li,Ziying Li,Nujiang Tang J. Appl. Phys. 136, 173902 (2024) Read the article → Transfer learning for accurate description of atomic transport in Al–Cu melts  E. O. Khazieva,N. M. Chtchelkatchev,R. E. Ryltsev J. Chem. Phys. 161, 174101 (2024) Read the article → Ab initio calculations of molecular double Auger decay rates    Přemysl Kolorenč J. Chem. Phys. 161, 174102 (2024) Read the article → Orbital entanglement and the double d-shell effect in binary transition metal molecules  Julianne S. Lampert,Timothy J. Krogmeier,Anthony W. Schlimgen,Kade Head-Marsden J. Chem. Phys. 161, 174103 (2024) Read the article → A simple approach to rotationally invariant machine learning of a vector quantity  Jakub Martinka,Marek Pederzoli,Mario Barbatti,Pavlo O. Dral,Jiří Pittner J. Chem. Phys. 161, 174104 (2024) Read the article → Comparing parameterized and self-consistent approaches to ab initio cavity quantum electrodynamics for electronic strong coupling    Ruby Manderna,Nam Vu,Jonathan J. Foley, IV J. Chem. Phys. 161, 174105 (2024) Read the article → Understanding melting behavior of aluminum clusters using machine learned deep neural network potential energy surfaces  Amit Kumar,Balasaheb J. Nagare,Raman Sharma,Dilip G. Kanhere J. Chem. Phys. 161, 174301 (2024) Read the article → Impact of chlorine substitution on valence orbitals and ionization dynamics in 3-chloropyridine: Insights from high-resolution vacuum ultraviolet mass-analyzed threshold ionization study  Sung Man Park,Hyojung Kim,Chan Ho Kwon J. Chem. Phys. 161, 174302 (2024) Read the article → Proton quantal delocalization and H/D translocations in (MeOH)nH+ (n = 2, 3)  Emilio Méndez,Daniel Laria,Diego Hunt J. Chem. Phys. 161, 174303 (2024) Read the article → A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties  Manel Canales,Ioannis Skarmoutsos,Elvira Guardia J. Chem. Phys. 161, 174503 (2024) Read the article → Reparameterization of the mW model to accurately predict the experimental phase diagram of methane hydrate  Dongliang Jin,Jing Zhong J. Chem. Phys. 161, 174504 (2024) Read the article → Dissociation temperature of gas hydrates through isenthalpic–isobaric molecular dynamics simulations  Arthur B. Weidmann,Luís F. M. Franco,Amadeu K. Sum,Pedro A. Pessôa Filho J. Chem. Phys. 161, 174505 (2024) Read the article → Mechanical properties of (Ni, Fe)Cr2O4 polycrystal spinels studied by molecular dynamics simulations  L. Van Brutzel,A. Chartier J. Chem. Phys. 161, 174702 (2024) Read the article → TM and P dual sites on polymeric carbon nitride enable highly selective CO reduction to C2 products with low potentials: A theoretical perspective  Shuang Ji,Wei Lin J. Chem. Phys. 161, 174704 (2024) Read the article → Microscopic mechanism of water-assisted diffusional phase transitions in inorganic metal halide perovskites  Jialin Liu,Xiangming Hao,Marijn A. van Huis,Zhaochuan Fan J. Chem. Phys. 161, 174705 (2024) Read the article → Evaluating nonmetal atom doping in two-dimensional VSe2 monolayers for hydrogen and oxygen electrocatalysis    Rabia Hassan,Fei Ma,Yan li,Rehan Hassan,Muhammad Farhan Qadir J. Appl. Phys. 136, 175301 (2024) Read the article → Surface properties of anode materials as an indicator of dendrite growth    Timur Guskov,Arslan Mazitov,Ivan Kruglov J. Appl. Phys. 136, 175303 (2024) Read the article → The effect of pressure in the crystal and magnetic structure of FeWO4    Oscar Fabelo,Javier Gonzalez-Platas,Stanislav Savvin,Pablo Botella,Daniel Errandonea J. Appl. Phys. 136, 175901 (2024) Read the article → Keeping dark modes dark: Reducing the effects of symmetry breaking at oblique incidence    Kieran J. Cowan,Simon J. Berry,Alastair P. Hibbins,Alexander W. Powell Appl. Phys. Lett. 125, 181101 (2024) Read the article → Scanning tunneling microscopy of ultrathin indium intercalated between graphene and SiC using confinement heteroepitaxy    Van Dong Pham,César González,Yannick J. Dappe,Chengye Dong,Joshua A. Robinson,Achim Trampert,Roman Engel-Herbert Appl. Phys. Lett. 125, 181602 (2024) Read the article → Effect of 20 MeV proton irradiation on the electrical properties of NiOx/β-Ga2O3 p–n diodes  Yahui Feng,Hongxia Guo,Wuying Ma,Xiaoping Ouyang,Jinxin Zhang,Ruxue Bai,Fengqi Zhang,Zhongming Wang,Xiaohua Ma,Yue Hao Appl. Phys. Lett. 125, 182107 (2024) Read the article → Atomistic first-principles modeling of single donor spin-qubit  Songqi Jia,Félix Beaudoin,Pericles Philippopoulos,Hong Guo Appl. Phys. Lett. 125, 184001 (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. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.