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Literature DB >> 18315032

Systematic optimization of long-range corrected hybrid density functionals.

Abstract

A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualitative failures of the commonly used hybrid density functionals in some "difficult problems," such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybrid density functionals.

Year: 2008 PMID： 18315032 DOI： 10.1063/1.2834918

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

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Cited

227 in total

1. Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.

Authors: Eve Toomsalu; Peeter Burk
Journal: J Mol Model Date: 2015-08-29 Impact factor: 1.810

2. Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase.

Authors: Huong T H Nguyen; Prokopis C Andrikopoulos; Lubomír Rulíšek; Christopher J Shaffer; František Tureček
Journal: J Am Soc Mass Spectrom Date: 2018-05-07 Impact factor: 3.109

3. Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO.

Authors: Madjid Dairi; Abdelkader M Elhorri; Noureddine Tchouar; Hichem Boumedel; Sihem Azizi
Journal: J Mol Model Date: 2021-05-22 Impact factor: 1.810

4. Combining Near-UV Photodissociation with Electron Transfer. Reduction of the Diazirine Ring in a Photomethionine-Labeled Peptide Ion.

Authors: Christopher J Shaffer; Aleš Marek; Huong T H Nguyen; František Tureček
Journal: J Am Soc Mass Spectrom Date: 2015-04-23 Impact factor: 3.109

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

Authors: Thomas M Henderson; Benjamin G Janesko; Gustavo E Scuseria
Journal: J Chem Phys Date: 2008-05-21 Impact factor: 3.488

6. Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.

Authors: Shaohui Zheng; Mengyue Xiao; Yongping Tian; Xue Chen
Journal: J Mol Model Date: 2017-07-22 Impact factor: 1.810

Systematic optimization of long-range corrected hybrid density functionals.

1. Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.

2. Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase.

3. Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO.

4. Combining Near-UV Photodissociation with Electron Transfer. Reduction of the Diazirine Ring in a Photomethionine-Labeled Peptide Ion.

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

6. Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.

7. A DFT study of hydrogen and methane activation by B(C₆F₅)₃/P(t-Bu)₃ and Al(C₆F₅)₃/P(t-Bu)₃ frustrated Lewis pairs.

8. Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm.

9. Strength, character, and directionality of halogen bonds involving cationic halogen bond donors.

10. Automated computational screening of the thiol reactivity of substituted alkenes.