Literature DB >> 17771019

Role of frontier orbitals in chemical reactions.

K Fukui.   

Abstract

Year:  1982        PMID： 17771019     DOI： 10.1126/science.218.4574.747

Source DB:  PubMed          Journal:  Science        ISSN： 0036-8075            Impact factor:   47.728


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  86 in total

1.  Application of artificial neural networks and DFT-based parameters for prediction of reaction kinetics of ethylbenzene dehydrogenase.

Authors:  Maciej Szaleniec; Małgorzata Witko; Ryszard Tadeusiewicz; Jakub Goclon
Journal:  J Comput Aided Mol Des       Date:  2006-06-16       Impact factor: 3.686

2.  Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps.

Authors:  Rogelio A Delgado Alfaro; Zeferino Gomez-Sandoval; Liliana Mammino
Journal:  J Mol Model       Date:  2014-07       Impact factor: 1.810

3.  Role of electronic kinetic energy and resultant gradient information in chemical reactivity.

Authors:  Roman F Nalewajski
Journal:  J Mol Model       Date:  2019-08-16       Impact factor: 1.810

4.  Donation and back-donation analyzed through a charge transfer model based on density functional theory.

Authors:  Ulises Orozco-Valencia; José L Gázquez; Alberto Vela
Journal:  J Mol Model       Date:  2017-06-20       Impact factor: 1.810

5.  Quantum chemical studies on anion specificity of CαNN motif in functional proteins.

Authors:  Piya Patra; Mahua Ghosh; Raja Banerjee; Jaydeb Chakrabarti
Journal:  J Comput Aided Mol Des       Date:  2018-09-04       Impact factor: 3.686

6.  Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors.

Authors:  Houria Djeradi; Ali Rahmouni; Abdelkrim Cheriti
Journal:  J Mol Model       Date:  2014-10-14       Impact factor: 1.810

7.  Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor.

Authors:  Hui Li; Xin Zheng; Zishang Jia; Xueye Wang
Journal:  J Mol Model       Date:  2020-02-01       Impact factor: 1.810

Review 8.  Alternative Watson-Crick Synthetic Genetic Systems.

Authors:  Steven A Benner; Nilesh B Karalkar; Shuichi Hoshika; Roberto Laos; Ryan W Shaw; Mariko Matsuura; Diego Fajardo; Patricia Moussatche
Journal:  Cold Spring Harb Perspect Biol       Date:  2016-11-01       Impact factor: 10.005

9.  Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine.

Authors:  J Guadalupe Hernandez; Antonio Romero Silva; Pandiyan Thangarasu; Rafael Herrera Najera; Alfonso Duran Moreno; M Teresa Orta Ledesma; Julian Cruz-Borbolla; Narinder Singh
Journal:  J Mol Model       Date:  2015-08-08       Impact factor: 1.810

10.  A DFT method for the study of the antioxidant action mechanism of resveratrol derivatives.

Authors:  Ali Benayahoum; Habiba Amira-Guebailia; Omar Houache
Journal:  J Mol Model       Date:  2013-02-03       Impact factor: 1.810
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