Literature DB >> 12744694

Conceptual density functional theory.

P Geerlings1, F De Proft, W Langenaeker.   

Abstract

Year:  2003        PMID： 12744694     DOI： 10.1021/cr990029p

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  278 in total

1.  Potential use of some metal clusters as hydrogen storage materials--a conceptual DFT approach.

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Journal:  J Mol Model       Date:  2010-06-16       Impact factor: 1.810

2.  Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors.

Authors:  Soledad Gutiérrez-Oliva
Journal:  J Mol Model       Date:  2010-06-03       Impact factor: 1.810

3.  The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.

Authors:  Oleksandra S Trofymchuk; Daniela E Ortega; Soledad Gutiérrez-Oliva; René S Rojas; Alejandro Toro-Labbé
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4.  Using the general-purpose reactivity indicator: challenging examples.

Authors:  James S M Anderson; Junia Melin; Paul W Ayers
Journal:  J Mol Model       Date:  2016-02-16       Impact factor: 1.810

5.  Study of crystal packing on the solid-state reactivity of indomethacin with density functional theory.

Authors:  Tonglei Li; Shaoxin Feng
Journal:  Pharm Res       Date:  2005-08-16       Impact factor: 4.200

Review 6.  Multiscale Design of Graphyne-Based Materials for High-Performance Separation Membranes.

Authors:  Jingjie Yeo; Gang Seob Jung; Francisco J Martín-Martínez; Jennifer Beem; Zhao Qin; Markus J Buehler
Journal:  Adv Mater       Date:  2019-01-15       Impact factor: 30.849

7.  Topological analysis of tetraphosphorus oxides (P4O 6+n (n = 0-4)).

Authors:  Nancy Y Acelas; Diana López; Fanor Mondragón; William Tiznado; Elizabeth Flórez
Journal:  J Mol Model       Date:  2012-10-23       Impact factor: 1.810

8.  The conserved active site tryptophan of thioredoxin has no effect on its redox properties.

Authors:  Goedele Roos; Paul Geerlings; Joris Messens
Journal:  Protein Sci       Date:  2010-01       Impact factor: 6.725

9.  Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives.

Authors:  Georgia M A Junqueira; Fernando Sato
Journal:  J Mol Model       Date:  2014-06-17       Impact factor: 1.810

10.  Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential.

Authors:  Jorge Ignacio Martínez-Araya
Journal:  J Mol Model       Date:  2012-07-31       Impact factor: 1.810
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