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Literature DB >> 9938293

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation.

Abstract

Year: 1986 PMID： 9938293 DOI： 10.1103/physrevb.33.8800

Source DB: PubMed Journal: Phys Rev B Condens Matter ISSN： 0163-1829

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93 in total

1. Theoretical calculations of glycine and alanine gas-phase acidities.

Authors: I A Topol; S K Burt; N Russo; M Toscano
Journal: J Am Soc Mass Spectrom Date: 1999-04 Impact factor: 3.109

2. Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.

Authors: Roberto Peverati; Donald G Truhlar
Journal: J Chem Phys Date: 2011-11-21 Impact factor: 3.488

3. Controlled protein dimerization through hybrid coordination motifs.

Authors: Robert J Radford; Phuong C Nguyen; Treffly B Ditri; Joshua S Figueroa; F Akif Tezcan
Journal: Inorg Chem Date: 2010-05-03 Impact factor: 5.165

4. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.

Authors: Jingzhi Pu; Jiali Gao; Donald G Truhlar
Journal: Chemphyschem Date: 2005-09-05 Impact factor: 3.102

5. Measurement of long-range 1H-19F scalar coupling constants and their glycosidic torsion dependence in 5-fluoropyrimidine-substituted RNA.

Authors: Mirko Hennig; Markéta L Munzarova; Wolfgang Bermel; Lincoln G Scott; Vladimír Sklenar; James R Williamson
Journal: J Am Chem Soc Date: 2006-05-03 Impact factor: 15.419

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation.

1. Theoretical calculations of glycine and alanine gas-phase acidities.

2. Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.

3. Controlled protein dimerization through hybrid coordination motifs.

4. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.

5. Measurement of long-range 1H-19F scalar coupling constants and their glycosidic torsion dependence in 5-fluoropyrimidine-substituted RNA.

6. Charge distribution in 7-methylguanine regarding cation-pi interaction with protein factor eIF4E.

7. Explaining the paradoxical diversity of ultrafast laser-induced demagnetization.

8. Generalized gradient approximation model exchange holes for range-separated hybrids.

9. Experiments for correlating quaternary carbons in RNA bases.

10. Diiron dithiolato carbonyls related to the H(ox)CO state of [FeFe]-hydrogenase.