Literature DB >> 20372746

Extending the reliability and applicability of B3LYP.

Igor Ying Zhang1, Jianming Wu, Xin Xu.   

Abstract

B3LYP is by far the most popular density functional in chemistry. Nevertheless, there is growing evidence, showing that B3LYP (1) degrades as the system becomes larger, (2) underestimates reaction barrier heights, (3) yields too low bond dissociation enthalpies, (4) gives improper isomer energy differences, and (5) fails to bind van der Waals systems, etc.

Entities:  

Year:  2010        PMID： 20372746     DOI： 10.1039/c000677g

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  8 in total

1.  A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.

Authors:  Igor Ying Zhang; Xin Xu; Yousung Jung; William A Goddard
Journal:  Proc Natl Acad Sci U S A       Date:  2011-11-23       Impact factor: 11.205

2.  Theoretical study on the reaction mechanism of carbaryl with OH radicals.

Authors:  Shengmin Sun; Kun Zhang; Yang Lu; Aihua Wang; Hui Zhang
Journal:  J Mol Model       Date:  2014-06-17       Impact factor: 1.810

3.  A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis.

Authors:  Sigismund T A G Melissen; Vincent Tognetti; Georges Dupas; Julien Jouanneau; Guillaume Lê; Laurent Joubert
Journal:  J Mol Model       Date:  2015-12-22       Impact factor: 1.810

4.  Polaron binding energy in polymers: poly[methyl(phenyl)silylene].

Authors:  Juraj Nožár; Stanislav Nešpůrek; Jakub Sebera
Journal:  J Mol Model       Date:  2011-05-11       Impact factor: 1.810

5.  Molecular Dynamic Study of Mechanism Underlying Nature of Molecular Recognition and the Role of Crosslinker in the Synthesis of Salmeterol-Targeting Molecularly Imprinted Polymer for Analysis of Salmeterol Xinafoate in Biological Fluid.

Authors:  Shendi Suryana; Mutakin Mutakin; Yudi Rosandi; Aliya Nur Hasanah
Journal:  Molecules       Date:  2022-06-05       Impact factor: 4.927

6.  Computational insight into complex structures of thorium coordination with N, N'- bis(3-allyl salicylidene)-o-phenylenediamine.

Authors:  Wenbo Lan; Sha Gao; Ying-Wu Lin; Lifu Liao; Xiaofeng Wang; Changming Nie
Journal:  J Mol Model       Date:  2016-08-25       Impact factor: 1.810

7.  Non-competitive interactions between hydroxychloroquine and azithromycin: Systematic density functional, molecular dynamics, and docking calculations.

Authors:  Mohammed A H Khalafalla; Chokri Hadj Belgacem; Ismail Abdelrehim; Kamel Chaieb
Journal:  Chem Phys Lett       Date:  2021-05-18       Impact factor: 2.328

8.  Stability of neutral molecular polynitrogens: energy content and decomposition mechanisms.

Authors:  A C R Gomes; M X Silva; B R L Galvão
Journal:  RSC Adv       Date:  2021-06-17       Impact factor: 4.036
  8 in total

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