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11 篇有效样本 · 按发表日期由新到旧排列
审稿天数=录用日期-收稿日期;保留 PDF/DOI/网页源链接
Theoretical elucidation of the reaction mechanisms of 5-fluorouracil-induced oxidative damage to biomolecules
作者Eleni A. Cruz-Gonzalez; Adriana Perez-Gonzalez; Mirzam Carreon-Gonzalez; Alberto Rojas-Hernández; D. S. Guzmán-Hernández
作者单位1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Ciudad de Mexico, Mexico; 2. Departamento de Química, SECIHTI-Universidad Autónoma Metropolitana, Ciudad de Mexico, Mexico; 3. Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico, Mexico
Aromatic core and anchoring group effects on charge transfer and photovoltaic performance in homoleptic Cu(I) sensitizers for DSSCs
作者Alan J. Tirado-Lizárraga; Rody Soto-Rojo; Samuel Soto-Acosta; Tomás Delgado-Montiel; Damián Delgado-Montiel; Jonathan C. Luque-Ceballos; Daniel Glossman-Mitnik; Jesús Baldenebro-López
作者单位1. Laboratorio de Modelado Molecular y Cálculos Computacionales, Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Los Mochis, México; 2. Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, S.C., Laboratorio Virtual NANOCOSMOS, Chihuahua, México; 3. Departamento de Investigación en Física, Universidad de Sonora, Hermosillo, México
First-principles study of structural, electronic, optical and photocatalytic properties of non-metal modified ZnO monolayer
作者Rongzhi Wang; Jin-Cheng Zheng
作者单位1. School of Electrical Engineering, Guangzhou City University of Technology, Guangzhou, China; 2. Department of Physics, Xiamen University, Xiamen, China; 3. Department of Physics and Department of New Energy Science and Engineering, Xiamen University Malaysia, Sepang, Malaysia
Correcting atomic charges to reproduce molecular dipoles
作者P. R. Surján; A. Gombás; Á. Szabados
作者单位1. Institute of Chemistry, Laboratory of Theoretical Chemistry, Loránd Eötvös University, Budapest, Hungary; 2. Hevesy Gyorgy PhD School of Chemistry, ELTE Eötvös Loránd University, Budapest, Hungary
Revisiting medium-sized silicon clusters: new lowest-energy structures for \(\hbox {Si}_{18}\) , \(\hbox {Si}_{20}\) , \(\hbox {Si}_{30}\) , and \(\hbox {Si}_{32}\) and correlated correction of DFT misassignments
作者Jesús Iván Salazar-Barrientos; Clare McCabe; Peter T. Cummings; Tomás Rocha-Rinza; José Manuel Guevara-Vela
作者单位1. Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de México, Mexico; 2. School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, UK
Modeling of phase transitions and surface tensions of n -alkanes with consideration of chain conformation
作者Di Zhou; Yuxi Shi
作者单位1. Key Laboratory of Catalytic Conversion and Clean Energy in Universities of Shandong Province, School of Chemistry and Chemical Engineering, Qufu Normal University, Shandong, P. R. China
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