Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2024 Quantum Chemistry MY SETTINGS > Playing melodies on a single string by exciting harmonics using the Lorentz force  Yukai Wei,Hao Zhu,Haotian Jiang,Quanxin Luo,Shan Lin,Junqing Li,Yu Zhang,Bibo Zhao Am. J. Phys. 92, 176–182 (2024) Read the article → On the normalization and density of 1D scattering states  Chris L. Lin Am. J. Phys. 92, 205–209 (2024) Read the article → Cross-linking polymerization and carbonization of biomass chlorophyll for carbon dot-based electroluminescent devices with ultra-narrow-emission  Qi Dang,Biao Zhao,Mengyun Zheng,Chengyang Zhang,Runnan Yu,Songnan Qu,Haoran Jia,Zhan'ao Tan Appl. Phys. Rev. 11, 011417 (2024) Read the article → High-harmonic spectroscopy of impulsively aligned 1,3-cyclohexadiene: Signatures of attosecond charge migration    Andres Tehlar,Jakob T. Casanova,Andrey Dnestryan,Frank Jensen,Lars Bojer Madsen,Oleg I. Tolstikhin,Hans Jakob Wörner Struct. Dyn. 11, 014304 (2024) Read the article → A multi-scale numerical approach to study monoclonal antibodies in solution    Marco Polimeni,Emanuela Zaccarelli,Alessandro Gulotta,Mikael Lund,Anna Stradner,Peter Schurtenberger APL Bioeng. 8, 016111 (2024) Read the article → Ab initio calculation of nonequilibrium quasiparticle-phonon dynamics in superconductors  Han Huang,Samuel Kielar,Zhiting Tian AVS Quantum Sci. 6, 016201 (2024) Read the article → Oxygen-induced SO2 formation and desorption on NiMoS () edge surface on NiMoS2 catalyst  Tyas Ahadriansya,Ferensa Oemry,Indri Badria Adilina,Mukhtar Effendi,Wahyu Tri Cahyanto AIP Conf. Proc. 3003, 020017 (2024) Read the article → Multiple Landau level filling for a large magnetic field limit of 2D fermions  Denis Périce J. Math. Phys. 65, 021902 (2024) Read the article → Molecular mechanisms of hydrogen leakage through caprock in moisture and residual gas conditions: A molecular dynamics–Monte Carlo study  Jie Liu (刘杰),刘杰,Tao Zhang (章涛),章涛,Shuyu Sun (孙树瑜),孙树瑜 Physics of Fluids 36, 022024 (2024) Read the article → Resistivities across the vapor–liquid interface of a simple fluid: An assessment of methods  Simon Homes,Jadran Vrabec Physics of Fluids 36, 022122 (2024) Read the article → FEFF analysis of americium oxides  J. G. Tobin,S.-W. Yu,D. K. Shuh,S. M. Butorin J. Vac. Sci. Technol. A 42, 023209 (2024) Read the article → Enhanced orbital magnetic moment of Co film grown on Fe3O4(001)    Zhe Zhang,Xianyang Lu,Zhihao Li,Zhuoyi Li,Yu Yan,Yuzhe Chen,Jun Du,Fangyuan Zhu,Jiefeng Cao,Yong Wang,Yao Li,Liang He,Jing Wu,Rong Zhang,Yongbing Xu AIP Advances 14, 025049 (2024) Read the article → Strain tuned structural, mechanical, electronic, and optical properties of lead-free oxy-nitride SrTaO2N perovskite using first-principles study    Golam Md. Khatamunnaby,Md. Sakib Hasan Khan,Md. Tanvir Hasan,Md. Rafiqul Islam,Muhammed Zubair Rahman AIP Advances 14, 025147 (2024) Read the article → A grid-independent dispersion approach for large-eddy simulation of spray  Shujing Shao (邵姝婧),邵姝婧,Hao Lu (鲁昊),鲁昊,Zhaowen Wang (王兆文),王兆文,Xiaobei Cheng (成晓北),成晓北 Physics of Fluids 36, 025157 (2024) Read the article → Origin of microscopically coupled ferromagnetic Cu-ions in a distorted system of Cu-doped ZnO and their synchrotron-based electronic structures    A. Kumar,T. Ghosh,Z. Aabdin,J. Roy,V. K. Verma,A. Ghosh,S. K. Sahoo,R. Urkude,S. Bhunia,U. K. Goutam,K. Amemiya,A. Kandasami,V. R. Singh AIP Advances 14, 025250 (2024) Read the article → A review of the impact of ground test-related facility effects on gridded ion thruster operation and performance  John E. Foster,Tyler J. Topham Phys. Plasmas 31, 030501 (2024) Read the article → Primary and secondary resonance phenomenon for two-layer liquid sloshing in a rectangular container under horizontal excitation  Dongxi Liu (刘东喜),刘东喜,Yiran Li (李亦然),李亦然 Physics of Fluids 36, 032103 (2024) Read the article → Surfactant-laden liquid thread breakup driven by thermal fluctuations  Luís H. Carnevale,Piotr Deuar,Zhizhao Che,Panagiotis E. Theodorakis Physics of Fluids 36, 033301 (2024) Read the article → Intrinsic magnetism of an individual rare-earth atom on transition metal dichalcogenide semiconductors    N. Batnyam,T. Ochirkhuyag,D. Odkhuu AIP Advances 14, 035301 (2024) Read the article → High-dimensional order parameters and neural network classifiers applied to amorphous ices  Zoé Faure Beaulieu,Volker L. Deringer,Fausto Martelli J. Chem. Phys. 160, 081101 (2024) Read the article → Characterization of iron(III) in aqueous and alkaline environments with ab initio and ReaxFF potentials    Arthur Riefer,Matthias Hackert-Oschätzchen,Philipp Plänitz,Gunnar Meichsner J. Chem. Phys. 160, 082501 (2024) Read the article → Complex magnetic interactions and critical behavior analysis in quaternary CoFeV0.8Mn0.2Si Heusler alloy  Guru Dutt Gupt,P. D. Babu,R. S. Dhaka J. Appl. Phys. 135, 083905 (2024) Read the article → Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers  A. S. Fedorov,M. A. Visotin,A. V. Lukyanenko,V. S. Gerasimov,A. S. Aleksandrovsky J. Chem. Phys. 160, 084110 (2024) Read the article → Unified construction of relativistic Hamiltonians  Wenjian Liu J. Chem. Phys. 160, 084111 (2024) Read the article → Controlling the charge-transfer dynamics of two-level systems around avoided crossings    Agostino Migliore,Antonino Messina J. Chem. Phys. 160, 084112 (2024) Read the article → Correlated pair ansatz with a binary tree structure  Rishab Dutta,Fei Gao,Armin Khamoshi,Thomas M. Henderson,Gustavo E. Scuseria J. Chem. Phys. 160, 084113 (2024) Read the article → Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations  Arnaldo Rapallo J. Chem. Phys. 160, 084114 (2024) Read the article → Exchange-only virial relation from the adiabatic connection    Andre Laestadius,Mihály A. Csirik,Markus Penz,Nicolas Tancogne-Dejean,Michael Ruggenthaler,Angel Rubio,Trygve Helgaker J. Chem. Phys. 160, 084115 (2024) Read the article → Many-body theory calculations of positronic-bonded molecular dianions  J. P. Cassidy,J. Hofierka,B. Cunningham,D. G. Green J. Chem. Phys. 160, 084304 (2024) Read the article → Interplay between protonation and Jahn–Teller effects in a manganese vanadium cubane water oxidation catalyst    Simon Tippner,Patrick Lechner,Leticia González,Sebastian Mai J. Chem. Phys. 160, 084306 (2024) Read the article → Site-specific electronic structure of covalently linked bimetallic dyads from nitrogen K-edge x-ray absorption spectroscopy    Elizabeth S. Ryland,Xiaolin Liu,Gaurav Kumar,Sumana L. Raj,Zhu-Lin Xie,Alexander K. Mengele,Sven S. Fauth,Kevin Siewerth,Benjamin Dietzek-Ivanšić,Sven Rau,Karen L. Mulfort,Xiaosong Li,Amy A. Cordones J. Chem. Phys. 160, 084307 (2024) Read the article → Hydration numbers of biologically relevant divalent metal cations from ab initio molecular dynamics and continuum solvation methods  Tadeáš Kalvoda,Tomas Martinek,Pavel Jungwirth,Lubomír Rulíšek J. Chem. Phys. 160, 084308 (2024) Read the article → Hydrogen bonding in glassy trehalose–water system: Insights from density functional theory and molecular dynamics simulations    Vitaly Kocherbitov,Denis Music,Valera Veryazov J. Chem. Phys. 160, 084504 (2024) Read the article → Temperature-dependent dielectric relaxation measurements of (acetamide + K/Na SCN) deep eutectic solvents: Decoding the impact of cation identity via computer simulations  Jayanta Mondal,Dhrubajyoti Maji,Ranjit Biswas J. Chem. Phys. 160, 084506 (2024) Read the article → High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures    Goktug Ercakir,Gokhan Onder Aksu,Seda Keskin J. Chem. Phys. 160, 084706 (2024) Read the article → Intermolecular donor–acceptor stacking to suppress triplet exciton diffusion for long-persistent organic room-temperature phosphorescence  Jiajia Ma,Jiawen Dou,Nuo Xu,Guo Wang,Yuai Duan,Yi Liao,Yuanping Yi,Hua Geng J. Chem. Phys. 160, 084708 (2024) Read the article → Preferential ordering of incommensurate-length guest particles in a smectic host    Guido L. A. Kusters,Martijn Barella,Paul van der Schoot J. Chem. Phys. 160, 084904 (2024) Read the article → Nanoparticles insertion and dimerization in polymer brushes  Jacob T. Mims,Lavi Tsuna,Eric J. Spangler,Mohamed Laradji J. Chem. Phys. 160, 084906 (2024) Read the article → Nonmonotonic polymer translocation kinetics through nanopores under changing surface–polymer interactions  Neha Manohar,Robert A. Riggleman,Daeyeon Lee,Kathleen J. Stebe J. Chem. Phys. 160, 084908 (2024) Read the article → Effect of counterion size on polyelectrolyte conformations and thermodynamics  Souradeep Ghosh,Arindam Kundagrami J. Chem. Phys. 160, 084909 (2024) Read the article → First-principles study of intrinsic defects and helium in tungsten trioxide  L. Yang,B. D. Wirth J. Appl. Phys. 135, 085109 (2024) Read the article → The behavior of screw dislocations in W–Mo alloys analyzed through atomistic simulations  Lucas A. Heaton,Kevin Chu,Adib J. Samin J. Appl. Phys. 135, 085110 (2024) Read the article → Selective site occupancy engineering enabling Mn5+ activated highly efficient near infrared-II emission in Ba3BPO7:Mn5+  Minping Tang,Enhai Song,Qinyuan Zhang Appl. Phys. Lett. 124, 091102 (2024) Read the article → Traditional Chinese medicinal leaves shine bright as the base for carbon dots  Chlorophyll-structured carbon dots achieve high color purity and luminescence for future, non-toxic, biocompatible, and affordable LEDs. Maura Shapiro Scilight 2024, 091105 (2024) Read the article → Physical origin of enhanced electrical conduction in aluminum-graphene composites  K. Nepal,C. Ugwumadu,K. N. Subedi,K. Kappagantula,D. A. Drabold Appl. Phys. Lett. 124, 091902 (2024) Read the article → Tunable anomalous Hall effect and Curie temperature in perpendicular magnetic anisotropic lanthanum doped NiCo2O4 film  Yi Zhang,Xuegang Chen,Xianghao Ji,Heng Wang,Biao Zheng,Mingzhu Xue,Jinbo Yang,Mingliang Tian Appl. Phys. Lett. 124, 091905 (2024) Read the article → Electrically controllable chiral phonons in ferroelectric materials  Hao Chen,Weikang Wu,Kangtai Sun,Shengyuan A. Yang,Lifa Zhang Appl. Phys. Lett. 124, 092201 (2024) Read the article → Anisotropic creep velocity of Dzyaloshinskii domain walls  Tchilabalo Pakam,Assiongbon Adanlété Adjanoh,Serge Dzo Mawuefa Afenyiveh,Jan Vogel,Stefania Pizzini,Laurent Ranno Appl. Phys. Lett. 124, 092403 (2024) Read the article → Large barocaloric and magnetocaloric effects in MnFe0.8+xNi1.2−xSiGe0.5 high-entropy intermetallics  Xuyu Wang,Haicheng Xuan,Minjie Ji,Fenghua Chen,Zhida Han,Peide Han,Junwei Qiao Appl. Phys. Lett. 124, 092411 (2024) Read the article → Non-Hermitian molecular dynamics simulations of exciton–polaritons in lossy cavities  Ilia Sokolovskii,Gerrit Groenhof J. Chem. Phys. 160, 092501 (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.