Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2024 Quantum Chemistry MY SETTINGS > The 1925 revolution of matrix mechanics and how to celebrate it in modern quantum mechanics classes  J. Tran,L. Doughty,J. K. Freericks Am. J. Phys. 93, 14–20 (2025) Read the article → A glimpse of matrix mechanics via the harmonic oscillator  Elina Palmgren,Ricardo Karam Am. J. Phys. 93, 21–27 (2025) Read the article → Decoherence, entanglement, and information in the electron double-slit experiment with monitoring  Frederick W. Strauch Am. J. Phys. 93, 34–45 (2025) Read the article → Simulating spin dynamics with quantum computers  Jarrett L. Lancaster,D. Brysen Allen Am. J. Phys. 93, 98–109 (2025) Read the article → Molecular dynamics investigation of heteroepitaxial growth of quaternary AlInGaN on wurtzite-GaN surface along [0001] direction  Anuj Debnath,Chandan K. Das J. Vac. Sci. Technol. A 43, 012702 (2025) Read the article → Advanced first principles-based study using berry polarization and wannier formulation to explore the promising ferroelectric material SnTiO3  Aimad Belboukhari,Mohammed Benchtia,Abderrahim Bakak,Said El Jallal,My Abdelaziz Koumina,Khaled Ait Bentaleb,Daoud Mezzane,Yaovi Gagou AIP Conf. Proc. 3241, 020003 (2024) Read the article → Delving into optoelectronic insights: A DFT study of [NH3 (CH2)4 NH3] CdCl4 hybrid perovskite  Sana Mazouar,Hafida Ziouani,Muhammad Ali,Abdelilah Taoufik,El Mostafa Khechoubi,Mahmoud Ettakni AIP Conf. Proc. 3241, 020005 (2024) Read the article → Dynamic behavior analysis of a multi-cable-stayed beam carrying concentrated masses  Mohamed Rjilatte,Ahmed Adri,Omar Outassafte,Issam El Hantati,Yassine El Khouddar,Mohamed Berjal,Rhali Benamar AIP Conf. Proc. 3241, 020009 (2024) Read the article → Exploring the electronic properties of armchair and zigzag phosphorene nanotubes  Zakariya Arbaoui,Oussama Boutahir,Abdelhai Rahmani,Mourad Boutahir AIP Conf. Proc. 3241, 020010 (2024) Read the article → Investigation of mechanical behavior of Ag/Cu bilayer using nanoindentation test  Rachid Herbazi,Hassane Mes-adi,Meryem Taoufiki,Amine El Harfouf,Khalid Amechnoue,Adil Chahboun AIP Conf. Proc. 3241, 020013 (2024) Read the article → Comparative study of thiophene and furan oligomers: Unveiling structural, electronic, and optical properties  S. Elhadfi,J. Chenouf,Y. Kensi,B. Fakrach,H. Chadli,A. Rahmani AIP Conf. Proc. 3241, 020014 (2024) Read the article → Machine learning prediction of materials properties from chemical composition: Status and prospects  Mohammad Alghadeer,Nufida D. Aisyah,Mahmoud Hezam,Saad M. Alqahtani,Ahmer A. B. Baloch,Fahhad H. Alharbi Chem. Phys. Rev. 5, 041313 (2024) Read the article → InGaN-based blue and red micro-LEDs: Impact of carrier localization  Jeong-Hwan Park,Markus Pristovsek,Dong-Pyo Han,Bumjoon Kim,Soo Min Lee,Drew Hanser,Pritesh Parikh,Wentao Cai,Jong-In Shim,Dong-Seon Lee,Tae-Yeon Seong,Hiroshi Amano Appl. Phys. Rev. 11, 041427 (2024) Read the article → Unlocking n-type semiconductivity in diamond: A breakthrough approach via surface metal doping    Defeng Liu,Guixuan Wu,Shulin Luo,Gangcheng Wang,Xiaowei Wang,Xueting Wang APL Mater. 12, 121118 (2024) Read the article → Measuring the sensitivity of imaging plates to keV carbon ions  Yukio Hayashi,Michiaki Mori,Hideyuki Kotaki,Shinobu Onoda,Keisuke Yamada,Masaki Kando Rev. Sci. Instrum. 95, 123309 (2024) Read the article → Diffusion of impurities in a moderately dense confined granular gas  Rubén Gómez González,Vicente Garzó,Ricardo Brito,Rodrigo Soto Physics of Fluids 36, 123387 (2024) Read the article → Two-phase fluid resonance frequency and improved elastic water model for pipes conveying fluid with entrapped air  Haoran Li (李浩冉),李浩冉,Changqing Bai (白长青),白长青 Physics of Fluids 36, 123388 (2024) Read the article → The effect of temperature and dopant concentration on ferromagnetic properties of manganese doped zinc telluride (Zn1−xMnxTe) diluted magnetic semiconductor    Zeleke Deressa Gerbi AIP Advances 14, 125326 (2024) Read the article → Ab initio-based two-temperature transport property model for hypersonic non-equilibrium flows  Mritunjay Nidharia (मृत्युंजय निधारिआ),मृत्युंजय निधारिआ,Suvidya Mane (सुविद्या माने),सुविद्या माने,Tapan K. Mankodi (तपन के. मंकोड़ी),तपन के. मंकोड़ी Physics of Fluids 36, 126148 (2024) Read the article → Friction and adhesion: From fundamentals to applications  Daniel Bonn,Ali Dhinojwala,Bo Persson,Kathryn Wahl,Mischa Bonn J. Chem. Phys. 161, 240402 (2024) Read the article → Double configuration interaction singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation    Takashi Tsuchimochi J. Chem. Phys. 161, 241102 (2024) Read the article → Engineering perpendicular magnetic anisotropy and Dzyaloshinskii–Moriya interaction in Gd–Fe thin films for spintronics applications    Saroj Kumar Mishra,Hari Prasanth Perumal,J. Mohanty J. Appl. Phys. 136, 243901 (2024) Read the article → Exploring magnetism, topology, and magnetoresistance in rare-earth-based compound GdAuSn: Ab initio study    Sumit Mondal,Jaspreet Singh,V. Kanchana J. Appl. Phys. 136, 243902 (2024) Read the article → How graph neural network interatomic potentials extrapolate: Role of the message-passing algorithm  Sungwoo Kang J. Chem. Phys. 161, 244102 (2024) Read the article → Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory  Yuzhuo Yang,Yuzhe Zhang,Yang Yang,Xi Xu J. Chem. Phys. 161, 244103 (2024) Read the article → Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling    Paula Himmelsbach,Christof Holzer J. Chem. Phys. 161, 244105 (2024) Read the article → Physically interpretable performance metrics for clustering  Kinjal Mondal,Jeffery B. Klauda J. Chem. Phys. 161, 244106 (2024) Read the article → Quantum information reveals that orbital-wise correlation is essentially classical in natural orbitals    Davide Materia,Leonardo Ratini,Celestino Angeli,Leonardo Guidoni J. Chem. Phys. 161, 244108 (2024) Read the article → Tunneling and conformational preferences in racemic- and meso-2,4-pentanediol: A rotational spectroscopic and theoretical investigation  Colton D. Carlson,Mason D'Souza,Jiarui Ma,Alex N. Mort,Aran Insausti,Yunjie Xu J. Chem. Phys. 161, 244301 (2024) Read the article → 2D materials for infrared sensing and hyperspectral imaging    R. M. E. B. Kandegedara,Srini Krishnamurthy,Zhi-Gang Yu,Christoph Grein,Sivalingam Sivananthan J. Appl. Phys. 136, 244303 (2024) Read the article → Planar tetracoordinate beryllium in σ-aromatic Li4Be and Na4Be clusters: A missing member in first-octal row planar tetracoordinate family  Lin-hong Miao,Li-juan Cui,Huiyu Zhang,Mesías Orozco-Ic,Yi-Fan Yang,Sudip Pan,Zhong-hua Cui J. Chem. Phys. 161, 244303 (2024) Read the article → Frequency-dependent conductivity of concentrated electrolytes: A stochastic density functional theory    Haggai Bonneau,Yael Avni,David Andelman,Henri Orland J. Chem. Phys. 161, 244501 (2024) Read the article → Short-time collective dynamics of an ionic liquid: A computer simulation study with non-polarizable and polarizable models, and ab initio molecular dynamics  Vitor Hugo Paschoal,Mauro C. C. Ribeiro J. Chem. Phys. 161, 244502 (2024) Read the article → Proton diffusion and hydrogen/deuterium exchange in amorphous solid water at temperatures from 114 to 134 K    Megan K. Dunlap,Loni Kringle,Bruce D. Kay,Greg A. Kimmel J. Chem. Phys. 161, 244504 (2024) Read the article → The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes  Gustavo Perez-Lemus,Yinan Xu,Yezhi Jin,Pablo Zubieta Rico,Juan de Pablo J. Chem. Phys. 161, 244703 (2024) Read the article → Why do similar 1D-polyhedron-chain copper chloride semiconductors have 2-order-distinct luminescence quantum efficiencies?  Ruonan Miao,Huaxin Wu,Tianyuan Liang,Jiyang Fan J. Chem. Phys. 161, 244704 (2024) Read the article → Desertion of anomalous magnetic transition and emergence of metallic state in Cu doped Eu2Ru2O7 pyrochlore  Soma Chatterjee,I. Das J. Chem. Phys. 161, 244706 (2024) Read the article → A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids  Alex Berlaga,Kaylyn Torkelson,Aniruddha Seal,Jim Pfaendtner,Andrew L. Ferguson J. Chem. Phys. 161, 244901 (2024) Read the article → Computational analysis of the effect of interaction heterogeneity on fluid–crystal coexistence in micron-scale colloidal systems  Po-Ting Wu,John C. Crocker,Talid Sinno J. Chem. Phys. 161, 244902 (2024) Read the article → Stabilizing complex-Langevin field-theoretic simulations for block copolymer melts  J. D. Willis,M. W. Matsen J. Chem. Phys. 161, 244903 (2024) Read the article → Molecular dynamics studies of knotted polymers    Mark DelloStritto,Cristian Micheletti,Michael L. Klein J. Chem. Phys. 161, 244904 (2024) Read the article → Distinct deformation mechanisms of silicate glasses under nanoindentation: The critical role of structure    Ziming Yan,Ranran Lu,Linfeng Ding,Lianjun Wang,Zhen Zhang J. Appl. Phys. 136, 245101 (2024) Read the article → Anisotropy effects on crack path formation at atomistic-continuum scales    Tengyuan Hao,Zubaer M. Hossain J. Appl. Phys. 136, 245102 (2024) Read the article → Collective behavior in intrinsic polarization switching of PbTiO3 and Pb(Zr,Ti)O3    Suehyun Park,Raseong Kim,Ian A. Young J. Appl. Phys. 136, 245104 (2024) Read the article → Temperature dependence of low-frequency phonon behavior in gadolinium gallium garnet and yttrium aluminum garnet    Ke Wang,Shin-ichi Kimura,Kunihiko Yamauchi,Hiroyasu Yamahara,Hironaru Murakami,Munetoshi Seki,Tamio Oguchi,Hitoshi Tabata,Masayoshi Tonouchi J. Appl. Phys. 136, 245105 (2024) Read the article → A molecular dynamics study of the local structure evolution with temperature in Gd-doped CeO2: Focus on the bond length    Serge Vives,David Ramel,Cathy Meunier J. Appl. Phys. 136, 245106 (2024) Read the article → The ordering behaviors of liquid under many-body dissipative particle dynamics potential at solid–liquid interface    Jie Li,Zhiyuan Yu,Luoyi Li,Kaixuan Zhang,Qiliang Li,Yu Shao,Shuo Chen J. Appl. Phys. 136, 245303 (2024) Read the article → Study of photoinduced nonthermal melting of 4H-SiC under femtosecond pulse laser irradiation based on time-dependent density functional theory simulations    Sen Yang,Yuxuan Lan,Gaoming Li,Bo Peng,Hui Guo J. Appl. Phys. 136, 245701 (2024) Read the article → Characterization of near-interface traps in thermally oxidized and NO-annealed SiO2/4H-SiC metal-oxide-semiconductor capacitors by transient capacitance measurement    Haodong Fu,Qi Li,Dongyuan Zhai,Yuwei Wang,Jiwu Lu J. Appl. Phys. 136, 245702 (2024) Read the article → Role of lattice distortion on spallation of CoCrCuFeNi high-entropy alloy    Jingzhong Fang,Run Li,Songlin Yao,Jun Chen,Kun Wang J. Appl. Phys. 136, 245901 (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.