Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2023 Quantum Chemistry MY SETTINGS > Concepts in Monte Carlo sampling  Gabriele Tartero,Werner Krauth Am. J. Phys. 92, 65–77 (2024) Read the article → Molecular dynamics simulation of mechanical relaxation of poly(propyleneimine) dendrimers  Nadezhda N. Sheveleva,Andrei V. Komolkin,Denis A. Markelov J. Rheol. 68, 71–81 (2024) Read the article → Melt-grown semi-insulating Mn:β-Ga2O3 single crystals exhibiting unique visible absorptions and luminescence  Benjamin L. Dutton,Joel B. Varley,Cassandra Remple,Jani Jesenovec,Brooke K. Downing,Jimmy-Xuan Shen,Soroush Ghandiparsi,Adam T. Neal,Yunjo Kim,Andrew J. Green,Lars F. Voss,Matthew D. McCluskey,John S. McCloy J. Vac. Sci. Technol. A 42, 012801 (2024) Read the article → Study of the nuclear properties of germanium using IBM-1  Saja A. Abdul Sahib,Huda H. Kassim,Fadhil I. Sharrad AIP Conf. Proc. 2977, 040014 (2023) Read the article → Electronic structure study of clusters containing Fe-Fe transition metal ions: QTAIM approach  Manal A. Mohammed Al-Jabery,Shatha Raheem Helal Alhimidi,Muhsen A. Muhsen Al-Ibadi AIP Conf. Proc. 2977, 040019 (2023) Read the article → Frozen-core configuration interaction on the ground and lowest excited states of nitrogen and its cation  Nuha Hussein Ali,Adnan Yousif Hussein AIP Conf. Proc. 2977, 040053 (2023) Read the article → Synchronized B-site alloying for high-efficiency inorganic tin–lead perovskite solar cells  Ting Zhang,Feng Wang,Hao Chen,Feng Qian,Jian Li,Hualin Zheng,Shihao Yuan,Xuefeng Peng,Yafei Wang,Jiang Huang,Hao Cui,Zhinong Yu,Zhi David Chen,Shibin Li Appl. Phys. Rev. 10, 041417 (2023) Read the article → Reaction pathways design based on the associative property of addition  Fitri N. Febriana,Siti N. Nafisah,Lusia S. P. Boli,Rizka N. Fadilla,Wun F. Mark-Lee,Ira Puspitasari,Febdian Rusydi AIP Conf. Proc. 2975, 060003 (2023) Read the article → Prediction of disease outbreaks with the SIR model and Richards model in multi-wave cases  Faihatuz Zuhairoh,Dedi Rosadi,Adhitya Ronnie Effendie AIP Conf. Proc. 2975, 080005 (2023) Read the article → Effects of elevated-temperature deposition on the atomic structure of amorphous Ta2O5 films    K. Prasai,K. Lee,B. Baloukas,H-P. Cheng,M. Fazio,L. Martinu,A. Mehta,C. S. Menoni,F. Schiettekatte,R. Shink,B. Shyam,G. Vajente,M. M. Fejer,R. Bassiri APL Mater. 11, 121112 (2023) Read the article → Giant four-fold magnetic anisotropy in nanotwinned NiMnGa epitaxial films    Pavlo V. Bondarenko,Julia Kharlan,Sergey A. Bunyaev,Olga Salyuk,Ivan R. Aseguinolaza,Jose M. Barandiaran,Gleb N. Kakazei,Volodymyr Chernenko,Vladimir O. Golub APL Mater. 11, 121114 (2023) Read the article → Motion of bacteria and CaOx particles via urine flow modulated by the electro-osmosis  Daya Ram,D. S. Bhandari,Dharmendra Tripathi,Kushal Sharma Physics of Fluids 35, 121910 (2023) Read the article → Impact resistance of geopolymer concrete under different types of fiber admixtures    Jing Zhi,Chengyang Zhang,Yunwen Wang,Libao Wei,Pan Zhang AIP Advances 13, 125219 (2023) Read the article → New assignments of Raman spectra of tetrahedra and the effects of electronegativity. I. P4O10 and Si-containing molecules    G. Michael Bancroft,Philip A. W. Dean,Grant S. Henderson,H. Wayne Nesbitt AIP Advances 13, 125317 (2023) Read the article → Analyzing k · p modeling in highly mismatched alloys and other III–V semiconductors    Marta Gladysiewicz,M. S. Wartak J. Appl. Phys. 134, 231101 (2023) Read the article → A general expression for vibrational Hamiltonians expressed in oblique coordinates  Mark A. Boyer,Edwin L. Sibert, III J. Chem. Phys. 159, 234108 (2023) Read the article → Self-tuning Hamiltonian Monte Carlo for accelerated sampling  Henrik Christiansen,Federico Errica,Francesco Alesiani J. Chem. Phys. 159, 234109 (2023) Read the article → The Ehrenfest force field: A perspective based on electron density functions  Aldo J. Mortera-Carbonell,Evelio Francisco,Ángel Martín Pendás,Jesús Hernández-Trujillo J. Chem. Phys. 159, 234110 (2023) Read the article → Quantum states of physical domains in molecular systems: A three-state model approach  Roberto C. Bochicchio,Boris Maulén J. Chem. Phys. 159, 234111 (2023) Read the article → Nested gausslet basis sets  Steven R. White,Michael J. Lindsey J. Chem. Phys. 159, 234112 (2023) Read the article → Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation  Michael Wenzel,Roland Mitric J. Chem. Phys. 159, 234113 (2023) Read the article → Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound  Kimberly J. Daas,Derk P. Kooi,Tarik Benyahia,Michael Seidl,Paola Gori-Giorgi J. Chem. Phys. 159, 234114 (2023) Read the article → Machine learning of kinetic energy densities with target and feature smoothing: Better results with fewer training data  Sergei Manzhos,Johann Lüder,Manabu Ihara J. Chem. Phys. 159, 234115 (2023) Read the article → A cutoff-based method with charge-distribution-data driven pair potentials for efficiently estimating electrostatic interactions in molecular systems  Ikuo Fukuda,Kei Moritsugu,Junichi Higo,Yoshifumi Fukunishi J. Chem. Phys. 159, 234116 (2023) Read the article → An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition  S. M. Rezwanul Islam,Foroogh Khezeli,Stefan Ringe,Craig Plaisance J. Chem. Phys. 159, 234117 (2023) Read the article → Stabilized coupled trajectory mixed quantum–classical algorithm with improved energy conservation: CTMQC-EDI    Aaron Dines,Matthew Ellis,Jochen Blumberger J. Chem. Phys. 159, 234118 (2023) Read the article → Energy spectrum analysis on a red blood cell model  Tetsuya Yamamoto,Hiroshi Watanabe J. Chem. Phys. 159, 234119 (2023) Read the article → Warning! The negative divergence of the stress-tensor does not always yield the Ehrenfest force  Airi Kawasaki,James S. M. Anderson J. Chem. Phys. 159, 234120 (2023) Read the article → Orbital dependent complications for close vs well-separated electrons in diradicals  Zahra Hooshmand,Jose Gustavo Bravo Flores,Mark R. Pederson J. Chem. Phys. 159, 234121 (2023) Read the article → Programmable oscillation of C60 inside carbon nanotubes subjected to strain gradient  Mehran Vaezi J. Appl. Phys. 134, 234301 (2023) Read the article → Experimental and numerical studies on the thermal nonequilibrium behaviors of CO with Ar, He, and H2  Dong He,Qizhen Hong,Fei Li,Quanhua Sun,Ting Si,Xisheng Luo J. Chem. Phys. 159, 234302 (2023) Read the article → Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys  Beatriz G. del Rio,Luis E. González J. Chem. Phys. 159, 234502 (2023) Read the article → Uptake and reactivity of NO2 on the hydroxylated silica surface: A source of reactive oxygen species  Ziao Liu,Alessandro Sinopoli,Joseph S. Francisco,Ivan Gladich J. Chem. Phys. 159, 234704 (2023) Read the article → How short-range adhesion slows down crack closure and contact formation  C. Müller,M. H. Müser J. Chem. Phys. 159, 234705 (2023) Read the article → Hardness and superconductivity in tetragonal LiB4 and NaB4  Qianyi Wang,Honggang Li,Jiahui Wei,Ting Zhong,Li Zhu,Xinxin Zhang,Hanyu Liu,Shoutao Zhang J. Chem. Phys. 159, 234707 (2023) Read the article → : A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond  Huanchen Zhai,Henrik R. Larsson,Seunghoon Lee,Zhi-Hao Cui,Tianyu Zhu,Chong Sun,Linqing Peng,Ruojing Peng,Ke Liao,Johannes Tölle,Junjie Yang,Shuoxue Li,Garnet Kin-Lic Chan J. Chem. Phys. 159, 234801 (2023) Read the article → Substantial toughening by thick nanoscale amorphous intergranular films in nanocrystalline materials  Yijing Huang,Feng Qin,Kaiqing Dai,Shaohua Chen,Jiejie Li,Jianjun Li J. Appl. Phys. 134, 235101 (2023) Read the article → Effect of Ag-addition on the thermoelectric properties of Cu12Sb4S13 tetrahedrite  Umasankar Rout,Sahil Tippireddy,Nirma Kumari,Titas Dasgupta,Ramesh Chandra Mallik J. Appl. Phys. 134, 235102 (2023) Read the article → First principles phase diagram and electronic structure estimation of ZnO1-xSex photoanodes  Arini Kar,K. R. Balasubramaniam,Dayadeep S. Monder J. Appl. Phys. 134, 235702 (2023) Read the article → Intrinsic carrier mobility limits in the transparent bipolar semiconductor CuInO2  Xiaoping Yao,Ziye Zhu,Shu Zhao,Wenbin Li J. Appl. Phys. 134, 235703 (2023) Read the article → Transforming materials discovery for artificial photosynthesis: High-throughput screening of earth-abundant semiconductors  Sean M. Stafford,Alexander Aduenko,Marcus Djokic,Yu-Hsiu Lin,Jose L. Mendoza-Cortes J. Appl. Phys. 134, 235706 (2023) Read the article → Skyrmion size and density in lattices  Rhodri Mansell,Joonatan Huhtasalo,Maria Ameziane,Sebastiaan van Dijken J. Appl. Phys. 134, 243901 (2023) Read the article → Electronic and spin states at edges of finite p-orbital helical atomic chain  Takemitsu Kato,Yasuhiro Utsumi,Ora Entin-Wohlman,Amnon Aharony J. Chem. Phys. 159, 244101 (2023) Read the article → Effective homogeneity of Fermi–Amaldi-containing exchange–correlation functionals    David J. Tozer J. Chem. Phys. 159, 244102 (2023) Read the article → Excited-state normal-mode analysis: The case of porphyrins  Pavel Rukin,Deborah Prezzi,Carlo Andrea Rozzi J. Chem. Phys. 159, 244103 (2023) Read the article → Coherent and incoherent phonon transport in periodic nitrogen-doped graphene  Xin Li,Yingguang Liu,Hengxuan Li J. Appl. Phys. 134, 244301 (2023) Read the article → Element effects in endohedral metal–metal-bonding fullerenes M2@C82 (M = Sc, Y, La, Lu)  Yuan Shui,Dong Liu,Pei Zhao,Xiang Zhao,Masahiro Ehara,Xing Lu,Takeshi Akasaka,Tao Yang J. Chem. Phys. 159, 244302 (2023) Read the article → Spin–orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation  Taiji Nakamura,Beni B. Dangi,Lu Wu,Yuchen Zhang,George Schoendorff,Mark S. Gordon,Dong-Sheng Yang J. Chem. Phys. 159, 244303 (2023) Read the article → Anomalous segmental dynamics of supercooled polyrotaxane melts: A computer simulation study  Xiang-Meng Jia,Jiajia Zhou J. Chem. Phys. 159, 244901 (2023) Read the article → Reduction of thermal conductivity in carbon nanotubes by fullerene encapsulation from machine-learning molecular dynamics simulations  Yimu Lu,Yongbo Shi,Junyuan Wang,Haikuan Dong,Jie Yu J. Appl. Phys. 134, 244901 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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. 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