Paper Review Records
All Paper Review Records
11 valid samples · Newest publication first
Review days = acceptance date − received date. PDF, DOI, and publisher-page sources are retained.
Theoretical elucidation of the reaction mechanisms of 5-fluorouracil-induced oxidative damage to biomolecules
AuthorsEleni A. Cruz-Gonzalez; Adriana Perez-Gonzalez; Mirzam Carreon-Gonzalez; Alberto Rojas-Hernández; D. S. Guzmán-Hernández
Affiliations1. 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
AuthorsAlan 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
Affiliations1. 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
A DFT study of the axial coordination of metomidate to iron-porphyrin
AuthorsJun Su; Ruiqun Chen; Kaijun Shen; Zhelin Zhang; Shuxian Xie; Yuan Liu
Affiliations1. School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou, China
First-principles study of structural, electronic, optical and photocatalytic properties of non-metal modified ZnO monolayer
AuthorsRongzhi Wang; Jin-Cheng Zheng
Affiliations1. 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
AuthorsP. R. Surján; A. Gombás; Á. Szabados
Affiliations1. 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
AuthorsJesús Iván Salazar-Barrientos; Clare McCabe; Peter T. Cummings; Tomás Rocha-Rinza; José Manuel Guevara-Vela
Affiliations1. Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de México, Mexico; 2. School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, UK
Orbital-resolved decomposition of the delocalization index in closed- and open-shell systems
AuthorsSamir Kenouche
Affiliations1. Group of Modeling of Chemical Systems using Quantum Calculations,Applied Chemistry Laboratory (LCA), University M. Khider of Biskra, Biskra, Algeria
Effective fragment orbitals for chemical applications
AuthorsMartí Gimferrer
Affiliations1. Institut für Physikalische Chemie, Georg-August Universität Göttingen, Göttingen, Germany
Solvent effects on the structures and binding energies of arsine clusters (AsH 3 ) n (n = 2–6): a DFT study with implicit solvation
AuthorsJian Zhang; Xiaoxin Guo; Jing Liu
Affiliations1. School of Chemistry and Chemical Engineering, Shanxi Normal University, Taiyuan, China
Modeling of phase transitions and surface tensions of n -alkanes with consideration of chain conformation
AuthorsDi Zhou; Yuxi Shi
Affiliations1. 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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