Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert June 2024 Quantum Chemistry MY SETTINGS > Slow-motion spectroscopy paves the way for a nuclear clock  Johanna L. Miller Physics Today 77, 12–14 (2024) Read the article → Reaction mechanisms for electrical doping of organic semiconductors using complex dopants  Seth R. Marder,Stephen Barlow Chem. Phys. Rev. 5, 021303 (2024) Read the article → Dye-sensitized NiO photocathodes: Research progress, current mechanistic understanding, and research perspectives    K. Zhu,G. Mul,A. Huijser Chem. Phys. Rev. 5, 021305 (2024) Read the article → Virus inactivation by matching the vibrational resonance    Mohammad Sadraeian,Irina Kabakova,Jiajia Zhou,Dayong Jin Appl. Phys. Rev. 11, 021324 (2024) Read the article → Electronic and optical properties of lithium-doped boron nitride nanoribbons using density functional theory  Farzaneh Safdarian,Farzad Ahmadian,Rohollah Zare Hasan Abad,Hojat Allah Badehian J. Vac. Sci. Technol. B 42, 042201 (2024) Read the article → Quantitative analysis of plasma-enhanced chemical vapor deposition mechanisms: Quantum chemical and plasma-fluid dynamics investigation on tetraethoxysilane/O2 plasma  Hu Li,Kazuki Denpoh J. Vac. Sci. Technol. A 42, 043002 (2024) Read the article → High-temperature insulating ferromagnetic state in charge-disproportionated and spin-state-disproportionated strained SrCoO2.5 thin film    Sourav Chowdhury,Anupam Jana,Ritu Rawat,Priyanka Yadav,Rajibul Islam,Fei Xue,A. K. Mandal,Sumit Sarkar,Rajan Mishra,R. Venkatesh,D. M. Phase,R. J. Choudhary APL Mater. 12, 051129 (2024) Read the article → Wetting of nanoscale water films on hierarchically structured surfaces  Xin He (何鑫),何鑫,Junshou Fan (范俊收),范俊收,Kai Cui (崔凯),崔凯,Yuanyuan Tian (田原嫄),田原嫄,Tieying Wang (王铁营),王铁营,Shuolin Wang (王硕林),王硕林 Physics of Fluids 36, 052016 (2024) Read the article → SA-GNN: Prediction of material properties using graph neural network based on multi-head self-attention optimization    Yasen Cui,Jian Zhu,Wei Zhou,Huaijuan Zang,Yongsheng Ren,Jiajia Xu,Shu Zhan,Wenhui Ma AIP Advances 14, 055033 (2024) Read the article → Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs    Christopher J. Woods,Lester O. Hedges,Adrian J. Mulholland,Maturos Malaisree,Paolo Tosco,Hannes H. Loeffler,Miroslav Suruzhon,Matthew Burman,Sofia Bariami,Stefano Bosisio,Gaetano Calabro,Finlay Clark,Antonia S. J. S. Mey,Julien Michel J. Chem. Phys. 160, 202503 (2024) Read the article → Bandgap formation in topological metamaterials with spatially modulated resonators    Joshua LeGrande,Arun Malla,Mohammad Bukhari,Oumar Barry J. Appl. Phys. 135, 203108 (2024) Read the article → Composition-dependent spin exchange interaction for multiferroicity in perovskite Pb(Fe1/2Nb1/2)O3    Ji-Hun Park,Jae-Hyeon Cho,Frederick P. Marlton,Haeseong Jang,Ju-Hyeon Lee,Jongmoon Jang,Geon-Tae Hwang,Abhijit Pramanick,Mads Ry Vogel Jørgensen,Min Gyu Kim,Wook Jo J. Appl. Phys. 135, 204102 (2024) Read the article → The eXact integral simplified time-dependent density functional theory (XsTD-DFT)  Marc de Wergifosse,Stefan Grimme J. Chem. Phys. 160, 204110 (2024) Read the article → Discovering melting temperature prediction models of inorganic solids by combining supervised and unsupervised learning  Vahe Gharakhanyan,Luke J. Wirth,Jose A. Garrido Torres,Ethan Eisenberg,Ting Wang,Dallas R. Trinkle,Snigdhansu Chatterjee,Alexander Urban J. Chem. Phys. 160, 204112 (2024) Read the article → Nuclear quantum effects on the vibrational dynamics of the water–air interface    Deepak Ojha,Andrés Henao,Frederik Zysk,Thomas D. Kühne J. Chem. Phys. 160, 204114 (2024) Read the article → A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations    Viktor Klippenstein,Niklas Wolf,Nico F. A. van der Vegt J. Chem. Phys. 160, 204115 (2024) Read the article → Electronic energy transfer in molecular wire: Coherences in the presence of anharmonicity  Aarti Sindhu,Amber Jain J. Chem. Phys. 160, 204117 (2024) Read the article → Exploring the photochemistry of OAlOH: Photodissociation pathways and electronic spectra  Tarek Trabelsi,Joseph S. Francisco J. Chem. Phys. 160, 204304 (2024) Read the article → Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone  Lewis Hutton,Andrés Moreno Carrascosa,Andrew W. Prentice,Mats Simmermacher,Johan E. Runeson,Martin J. Paterson,Adam Kirrander J. Chem. Phys. 160, 204307 (2024) Read the article → Evaluating aliphatic CF, CF2, and CF3 groups as vibrational Stark effect reporters    R. Cruz,K. Ataka,J. Heberle,J. Kozuch J. Chem. Phys. 160, 204308 (2024) Read the article → Redox potentials in ionic liquids: Anomalous behavior?  Chloe A. Renfro,John H. Hymel,Jesse G. McDaniel J. Chem. Phys. 160, 204505 (2024) Read the article → Amorphous MoS2 from a machine learning inter-atomic potential  Kossi Kety,Tsogbadrakh Namsrai,Huma Nawaz,Samare Rostami,Nicola Seriani J. Chem. Phys. 160, 204709 (2024) Read the article → Ab initio determination of melting and sound velocity of neon up to the deep interior of the Earth  Zhao-Qi Wang,Yun-Jun Gu,Jun Tang,Zheng-Xin Yan,You Xie,Yi-Xian Wang,Xiang-Rong Chen,Qi-Feng Chen J. Chem. Phys. 160, 204711 (2024) Read the article → ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA systems  F. Tosti Guerra,E. Poppleton,P. Šulc,L. Rovigatti J. Chem. Phys. 160, 205102 (2024) Read the article → Spatially varied stacking fault energy induced low twinning ability in high entropy alloys    Shayuan Weng,Weina Han,Gang Chen,Tao Fu J. Appl. Phys. 135, 205103 (2024) Read the article → First-principles-based machine learning interatomic potential for molecular dynamics simulations of 2D lateral MoS2/WS2 heterostructures    Xiangjun Liu,Baolong Wang,Kun Jia,Quanjie Wang,Di Wang,Yucheng Xiong J. Appl. Phys. 135, 205107 (2024) Read the article → A moment tensor potential for lattice thermal conductivity calculations of α and β phases of Ga2O3    Nikita Rybin,Alexander Shapeev J. Appl. Phys. 135, 205108 (2024) Read the article → The effect of surface orientation on band alignment and carrier transfer at WS2/CdS interface: Insight from first-principles calculations    Kai Cheng,Peng Wu,Wenbo Hu,Lifan Wu,Xu Guo,Sandong Guo,Yan Su J. Appl. Phys. 135, 205304 (2024) Read the article → Micro-jetting: Areal density calculation from a triangular groove    Laurent Soulard,Olivier Durand,Jean-René Burie,Killian Babilotte J. Appl. Phys. 135, 205902 (2024) Read the article → High-entropy oxide (FeCoNiCrMn)3O4 for room-temperature NO2 sensors  Xinchao Li,Xiao Chang,Xianghong Liu,Jun Zhang Appl. Phys. Lett. 124, 221901 (2024) Read the article → Electronic structure–property relationship in an Al0.5TiZrPdCuNi high-entropy alloy  Emil Babić,Ignacio A. Figueroa,Vesna Mikšić Trontl,Petar Pervan,Ivo Pletikosić,Ramir Ristić,Amra Salčinović Fetić,Željko Skoko,Damir Starešinić,Tonica Valla,Krešo Zadro Appl. Phys. Lett. 124, 221903 (2024) Read the article → Evidence of two-dimensional lateral quantum confinement in self-formed core–shell InGaN nanowires on Si (111) emitting in the red    Rongli Deng,Xingchen Pan,Haibin Lin,Junyong Li,Richard Nötzel Appl. Phys. Lett. 124, 222102 (2024) Read the article → High transparency induced superconductivity in field effect two-dimensional electron gases in undoped InAs/AlGaSb surface quantum wells  E. Annelise Bergeron,F. Sfigakis,A. Elbaroudy,A. W. M. Jordan,F. Thompson,George Nichols,Y. Shi,Man Chun Tam,Z. R. Wasilewski,J. Baugh Appl. Phys. Lett. 124, 222103 (2024) Read the article → Tuning effect of Cu doping on martensitic transformation and magnetic and mechanical properties of Heusler alloy Mn50Ni40In10−xCux (x = 0–10) ribbons  Jianqiang Li,Haoze Li,Xiangxiang Jiang,Heyan Liu,Hongzhi Luo,Fanbin Meng Appl. Phys. Lett. 124, 222404 (2024) Read the article → Electronic correlation-driven quantum anomalous valley Hall effect in intrinsic ferrovalley FeClBr  Xuebing Peng,Baorui Xia,Mingsu Si,Daqiang Gao Appl. Phys. Lett. 124, 223101 (2024) Read the article → Exploration of intrinsic magnetic topological insulators in multiple-MnTe-intercalated topological insulator Bi2Te3  Wenjia Yang,Yaling Zhang,Fei Wang,Jiahui Peng,Huisheng Zhang,Xiaohong Xu Appl. Phys. Lett. 124, 223102 (2024) Read the article → High-performance quantum anomalous Hall effect in monolayer Ti2Sb2KRb and Ti2Bi2NaK  Yanzhao Wu,Li Deng,Junwei Tong,Xiang Yin,Zhijun Zhang,Fubo Tian,Xianmin Zhang Appl. Phys. Lett. 124, 223104 (2024) Read the article → Extracting the electronic structure of light elements in bulk materials through a Compton scattering method in the readily accessible hard x-ray regime  Veenavee Nipunika Kothalawala,Tejas Guruswamy,Orlando Quaranta,Umeshkumar Manibhai Patel,Lisa Gades,Keith Taddei,Andrey Yakovenko,Meiying Zheng,Kelsey Morgan,Joel Weber,Daikang Yan,Daniel Swetz,Ilja Makkonen,Hemantha Kumar Yeddu,Arun Bansil,Uta Ruett,Antonino Miceli,Johannes Nokelainen,Bernardo Barbiellini Appl. Phys. Lett. 124, 223501 (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. 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