Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2025 Quantum Chemistry MY SETTINGS > Roles of doping in enhancing the performance of graphene/graphene-like semiconductors    Yuqi Zhou,Xinbo He,Mengyang Li AIP Advances 15, 010701 (2025) Read the article → Topological electronic structure and transport properties of the distorted rutile-type WO2    Yuto Muramatsu,Daigorou Hirai,Mitsuaki Kawamura,Susumu Minami,Yoshitaka Ikeda,Takahiro Shimada,Keita Kojima,Naoyuki Katayama,Koshi Takenaka APL Mater. 13, 011119 (2025) Read the article → Quantum magnetism of spin qubits in S = 1/2 Cu(II) systems in discrete complexes, chains, and metal-organic frameworks  Masanori Wakizaka,Masahiro Yamashita Chem. Phys. Rev. 6, 011301 (2025) Read the article → Electrolyte effects on reaction kinetics in electrochemical CO2 reduction: The roles of pH, cations, and anions  Wei Chen,Xinjuan Du,Shuaikang Tao,Bo Lin,Ionut Tranca,Frederik Tielens,Ming Ma,Zhaochun Liu Chem. Phys. Rev. 6, 011302 (2025) Read the article → Small polarons mediated near-room-temperature metal–insulator transition in vanadium dioxide and their hopping dynamics  Xiongfang Liu,Tong Yang,Shanquan Chen,Jing Wu,Chi Sin Tang,Yuanjie Ning,Zuhuang Chen,Liang Dai,Mengxia Sun,Mingyao Chen,Kun Han,Difan Zhou,Shengwei Zeng,Shuo Sun,Sensen Li,Ming Yang,Mark B. H. Breese,Chuanbing Cai,Thirumalai Venkatesan,Andrew T. S. Wee,Xinmao Yin Appl. Phys. Rev. 12, 011403 (2025) Read the article → Proportions of incommensurate, resonant, and chaotic orbits for torus maps  E. Sander,J. D. Meiss Chaos 35, 013147 (2025) Read the article → A coarse-grained discrete element method based on the principle of energy density mapping conservation: Efficient simulation of particle dynamic mixing and interaction using larger particles  Gaohan Jin (靳高汉),靳高汉,Zongqing Zhou (周宗青),周宗青,Yuhan Liu (刘雨函),刘雨函,Chenglu Gao (高成路),高成路,Yunpeng Xie (谢云鹏),谢云鹏,Guangzhe Tao (陶广哲),陶广哲 Physics of Fluids 37, 013377 (2025) Read the article → Molecular beam epitaxy, photocatalytic solar water splitting, and carrier dynamics of InGaN micro-network deep-nano structures    Ishtiaque Ahmed Navid,Yifan Shen,Peng Zhou,Jonathan Schwartz,Yin Min Goh,Tao Ma,Robert Hovden,Theodore Norris,Zetian Mi AIP Advances 15, 015024 (2025) Read the article → Femtosecond laser induced ultrafast interface dynamics between single layer graphene and quartz substrate: A theoretical study    Runping Zhao,Xia Wang,Lei Wang AIP Advances 15, 015028 (2025) Read the article → Investigation of reactive power referring to recent studies of time-averaged stored energy density    Jiangwei Chen,Jiacheng Qiu AIP Advances 15, 015222 (2025) Read the article → Design of resonant cavity-enhanced InAs/GaSb superlattice LWIR photodetector    Ruixin Gong,Lianqing Zhu,Lidan Lu,Qingsong Feng,Yang Chen,Bingfeng Liu,Yuhao Chen,Yuanbo Zhang,Shiya Zhang,Zhiying Liu AIP Advances 15, 015327 (2025) Read the article → Linking dynamics and structure in highly asymmetric ionic liquids  Juan C. Avilés-Sánchez,Ernesto C. Cortés-Morales,Mariana E. Farías-Anguiano,Jonathan K. Whitmer,Pedro E. Ramírez-González Physics of Fluids 37, 017173 (2025) Read the article → Divergence of solutions in a system of first order linear differential equations – Two different algorithms  Taku Onishi AIP Conf. Proc. 3269, 020003 (2025) Read the article → Theoretical study on the photodissociation of Pd ion complexes  Yuzuru Kurosaki AIP Conf. Proc. 3269, 020004 (2025) Read the article → Docking simulation of (anionic) Schiff base metal complexes and proteins  Takashiro Akitsu,Ryotaro Miyazaki,Kana Hasegawa,Kae Senoo,Daisuke Nakane AIP Conf. Proc. 3269, 020007 (2025) Read the article → Analysis of superoxide dismutase reaction mechanism of lysozyme containing amino acid Schiff base copper(II) complexes using molecular dynamics calculations  Ryotaro Miyazaki,Daisuke Nakane,Takashiro Akitsu AIP Conf. Proc. 3269, 020008 (2025) Read the article → Production potential from basic bismuth nitrate with organic waste conjugation on irradiation  Abid Fahreza Alphanoda,Winarto,Femiana Gapsari,ING Wardana,Eko Prasetyo,Wisnu Broto AIP Conf. Proc. 3248, 020010 (2025) Read the article → Molecular docking anti-melanoma activity of compounds from the alphitonia genus using PLANTS  Hafiz Ramadhan,Dyera Forestryana,Ahmad Nur Hadi AIP Conf. Proc. 3248, 020018 (2025) Read the article → X-ray transition and K-edge energies in dense finite-temperature plasmas: Challenges of a generalized approach with spectroscopic precision    X. Li,F. B. Rosmej Matter Radiat. Extremes 10, 027201 (2025) Read the article → Sub-terahertz PAM4 modulator based on transmission characteristic reconstruction  Kesen Ding,Chunyang Bi,Yu Ao,Liyu Cheng,Hailong Fang,Yazhou Dong,Hongji Zhou,Xun Wang,Zhenpeng Zhang,Shixiong Liang,Sen Gong,Yaxin Zhang Appl. Phys. Lett. 126, 031107 (2025) Read the article → Te nanomesh-monolayer WSe2 vertical van der Waals heterostructure for high-performance photodetector  Yulong Hao,Shiwei Zhang,Chen Fan,Jun Liu,Shijie Hao,Xuemei Lu,Jie Zhou,Mengchun Qiu,Jin Li,Guolin Hao Appl. Phys. Lett. 126, 031904 (2025) Read the article → From localization to quantum-dot chains in self-formed core–shell InGaN nanowires emitting in the red    Rongli Deng,Haibin Lin,Qichuan Hu,Dan Wang,Bo Wu,Richard Nötzel Appl. Phys. Lett. 126, 032101 (2025) Read the article → Near-infrared photoluminescence from bismuth, a deep defect in cesium lead bromide perovskite  Sarah Brittman,Brendon T. Jones,Michael H. Stewart,Barbara A. Marcheschi,Paul D. Cunningham,Nicholas V. Proscia,Chase T. Ellis,John P. Murphy,Kyle Sendgikoski,Todd H. Brintlinger,John L. Lyons Appl. Phys. Lett. 126, 032103 (2025) Read the article → Band structure engineering in 2D BA2PbI4/InSe perovskite heterostructures and superlattices  Yujia Gao,Tengcheng Huang,Zhuxia Wu,Tingting Shi,Weiguang Xie Appl. Phys. Lett. 126, 032104 (2025) Read the article → Analysis of inversion-domain boundaries in four-layer polarity-inverted AlN structure  Tomohiro Tamano,Kanako Shojiki,Toru Akiyama,Ryota Akaike,Takao Nakamura,Hiroto Honda,Eiki Sato,Masahiro Uemukai,Tomoyuki Tanikawa,Ryuji Katayama,Hideto Miyake Appl. Phys. Lett. 126, 032108 (2025) Read the article → Stable magnetocaloric effect over an ultrawide temperature range of 146–320 K via hydrostatic pressure in kagome magnets  Junchao Sheng,Jiawang Xu,Lei Xi,Shouyuan Xing,Shihao Li,Xucai Kan,Xinqi Zheng,He Huang,Lichen Wang,Yuyan Han,Shiming Zhou,Baogen Shen,Shouguo Wang Appl. Phys. Lett. 126, 032404 (2025) Read the article → Second-order topological insulators in Kekulé-patterned hexagonal biphenylene networks  Ning-Jing Yang,Hai Yang,Zhigao Huang,Jian-Min Zhang Appl. Phys. Lett. 126, 033101 (2025) Read the article → Higher-order topological fermion phase and Weyl phonon phase in Li-intercalated graphene layers  Sreeparvathy P. C.,Zhi-Quan Huang,Rovi Angelo B. Villaos,Feng-Chuan Chuang Appl. Phys. Lett. 126, 033102 (2025) Read the article → BEOL-compatible Te-TeOx p-FETs with channel length down to 50 nm at cryogenic temperatures  Ying Xu,Yiyuan Sun,Zijie Zheng,Yuxuan Wang,Yuye Kang,Kaizhen Han,Xuanqi Chen,Gerui Zheng,Xiao Gong Appl. Phys. Lett. 126, 033502 (2025) Read the article → High-throughput screening and research of nitrogen reduction on 2D metal–organic framework: First-principles study  Zheng-Yun Xiong,Wen-qing Hong,Yu Qing Zhao,Wen Jin Yin,Ying Xu Appl. Phys. Lett. 126, 033901 (2025) Read the article → Non-hexagonal symmetry-induced QH-graphene as a promising anode material for sodium-ion batteries: Effects of solvent, vacancy defect, and interlayer coupling  Tian-Ci Ma,Shuang-Long Yang,Xiao-Hong Zheng,Xiao-Juan Ye,He Lin,Chun-Sheng Liu Appl. Phys. Lett. 126, 033903 (2025) Read the article → The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies  Magnus Bukhave Johansen,Andreas Erbs Hillers-Bendtsen,Hector H. Corzo,Ashleigh Barnes,Kurt V. Mikkelsen,Dmytro Bykov J. Chem. Phys. 162, 034119 (2025) Read the article → Highly accurate real-space electron densities with neural networks  Lixue Cheng,P. Bernát Szabó,Zeno Schätzle,Derk P. Kooi,Jonas Köhler,Klaas J. H. Giesbertz,Frank Noé,Jan Hermann,Paola Gori-Giorgi,Adam Foster J. Chem. Phys. 162, 034120 (2025) Read the article → Acoustic resonant hydrogen leak detection for hydrogen production by water electrolysis    Jianwei Wang,Huili Wang,Xueyuan Wang J. Appl. Phys. 137, 034502 (2025) Read the article → Interfacial passivation of CdTe solar cells using Mg-doped SnO2 as electron transport layer for enhanced photovoltaic efficiency    Yanbo Cai,Chengyan Liu,Hongxu Jiang,Kai Yi,Fei Liu,Deliang Wang J. Appl. Phys. 137, 043102 (2025) Read the article → Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning  Simon León Krug,Danish Khan,O. Anatole von Lilienfeld J. Chem. Phys. 162, 044101 (2025) Read the article → Entropy-based methods for formulating bottom-up ultra-coarse-grained models    Patrick G. Sahrmann,Gregory A. Voth J. Chem. Phys. 162, 044102 (2025) Read the article → Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics    Pablo Grobas Illobre,Piero Lafiosca,Luca Bonatti,Tommaso Giovannini,Chiara Cappelli J. Chem. Phys. 162, 044103 (2025) Read the article → How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E + σ) dynamics  Jingqi Chen,Joonho Lee,Wenjie Dou J. Chem. Phys. 162, 044104 (2025) Read the article → Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: A classical hierarchical equations of motion approach  Ryotaro Hoshino,Yoshitaka Tanimura J. Chem. Phys. 162, 044105 (2025) Read the article → Hydroxysilylene (HSi–OH) in the gas phase  Tyler J. Herman,Fumie X. Sunahori,Tony C. Smith,Dennis J. Clouthier J. Chem. Phys. 162, 044301 (2025) Read the article → Excited electronic states of Na2 and K2: The potential for long-lived "reservoir" states leading to collision induced population inversions  João Gabriel Farias Romeu,James L. Gole,David A. Dixon J. Chem. Phys. 162, 044302 (2025) Read the article → Exploring low barrier quantum tunneling and structural planarity in 3-methylstyrene conformers: Insights from microwave spectroscopy  Thusitha S. Jayasekara,Cadence Miller,Dinesh Marasinghe,Michael J. Carrillo,Mitchell Swann,Michael J. Tubergen,Isabelle Kleiner,Ranil M. Gurusinghe J. Chem. Phys. 162, 044303 (2025) Read the article → Low-energy electron driven reactions in 2-bromo-5-nitrothiazole    Jiakuan Chen,Dipayan Chakraborty,Milan Ončák,Sylwia Ptasinska,Stephan Denifl J. Chem. Phys. 162, 044304 (2025) Read the article → Slowly quenched, high pressure glassy B2O3 at DFT accuracy  Debendra Meher,Nikhil V. S. Avula,Sundaram Balasubramanian J. Chem. Phys. 162, 044503 (2025) Read the article → Effects of shear stability and residual stresses in computer glasses    Edan Lerner J. Appl. Phys. 137, 045101 (2025) Read the article → Deformation and reverse phase transformation mechanism of high-pressure HCP iron during unloading process    Jinmin Yu,Jianli Shao,Hua Shu,Xuyang Ma,Xichen Zhou,Xiuguang Huang,Sizu Fu J. Appl. Phys. 137, 045103 (2025) Read the article → A time window process based on a hybrid application of artificial neural networks and Kalman filters for the improvement of the results of numerical wave prediction models  A. Donas,I. Famelis,I. Kordatos,A. Alexandridis,G. Galanis AIP Conf. Proc. 3269, 090012 (2025) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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