标题
Introducing “UCA-FUKUI” software: reactivity-index calculations
作者
关键词
Fukui function, Hardness, Philicity, Softness, Electronic chemical potential
出版物
JOURNAL OF MOLECULAR MODELING
Volume 20, Issue 11, Pages -
出版商
Springer Nature
发表日期
2014-10-22
DOI
10.1007/s00894-014-2492-1
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives
- (2014) I.B. Obot et al. CORROSION SCIENCE
- In pursuit of negative Fukui functions: molecules with very small band gaps
- (2014) Eleonora Echegaray et al. JOURNAL OF MOLECULAR MODELING
- Computational nanochemistry study of the molecular structure and properties of ethambutol
- (2013) Guillermo Salgado-Morán et al. JOURNAL OF MOLECULAR MODELING
- Global and local chemical reactivities of mutagen X and simple derivatives
- (2013) Elizabeth Rincon et al. JOURNAL OF MOLECULAR MODELING
- A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
- (2013) Vincent Tognetti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An efficiently cobalt-catalyzed carbonylative approach to phenylacetic acid derivatives
- (2013) Meng-yao She et al. TETRAHEDRON
- Condensed descriptors for reactivity: A methodological study
- (2012) François Zielinski et al. CHEMICAL PHYSICS LETTERS
- Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles
- (2012) Thomas C. Allison et al. ELECTROCHIMICA ACTA
- Theoretical study of the protonation of [Pt3(μ-L)3(L′)3] (L=CO, SO2, CNH; L′=PH3, CNH)
- (2011) Fernando Mendizabal et al. CHEMICAL PHYSICS LETTERS
- Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M = Cu, Ag, Au ;R = −H, -Me, -Ph)
- (2011) Darwin Burgos et al. JOURNAL OF MOLECULAR MODELING
- Sticky complexes: carboxylic acid-functionalized N-phenylpyridin-2-ylmethanimine ligands as anchoring domains for copper and ruthenium dye-sensitized solar cells
- (2010) Biljana Bozic-Weber et al. DALTON TRANSACTIONS
- Topological Analysis of the Fukui Function
- (2010) Patricio Fuentealba et al. Journal of Chemical Theory and Computation
- Facile Concerted Proton−Electron Transfers in a Ruthenium Terpyridine-4′-Carboxylate Complex with a Long Distance Between the Redox and Basic Sites
- (2008) Virginia W. Manner et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Fractional charge perspective on the band gap in density-functional theory
- (2008) Aron J. Cohen et al. PHYSICAL REVIEW B
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started