Literature DB >> 28185112

When does a functional correctly describe both the structure and the energy of the transition state?

Neil Qiang Su1, Pascal Pernot2,3, Xin Xu1, Andreas Savin4,5.   

Abstract

Requiring that several properties are well reproduced is a severe test on density functional approximations. This can be assessed through the estimation of joint and conditional success probabilities. An example is provided for a small set of molecules, for properties characterizing the transition states (geometries and energies).

Keywords:  Benchmarks; Density functional theory; Method selection; Uncertainty quantification

Year:  2017        PMID: 28185112     DOI: 10.1007/s00894-017-3229-8

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  34 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Influence of the exchange screening parameter on the performance of screened hybrid functionals.

Authors:  Aliaksandr V Krukau; Oleg A Vydrov; Artur F Izmaylov; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2006-12-14       Impact factor: 3.488

3.  Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

Authors:  Stefan Grimme
Journal:  J Comput Chem       Date:  2006-11-30       Impact factor: 3.376

4.  A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.

Authors:  Neil Qiang Su; Carlo Adamo; Xin Xu
Journal:  J Chem Phys       Date:  2013-11-07       Impact factor: 3.488

5.  Effect of the damping function in dispersion corrected density functional theory.

Authors:  Stefan Grimme; Stephan Ehrlich; Lars Goerigk
Journal:  J Comput Chem       Date:  2011-03-01       Impact factor: 3.376

6.  Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals.

Authors:  Neil Qiang Su; Xin Xu
Journal:  Chem Commun (Camb)       Date:  2016-11-24       Impact factor: 6.222

7.  Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.

Authors:  Neil Qiang Su; Weitao Yang; Paula Mori-Sánchez; Xin Xu
Journal:  J Phys Chem A       Date:  2014-06-03       Impact factor: 2.781

8.  ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation.

Authors:  Narbe Mardirossian; Martin Head-Gordon
Journal:  J Chem Phys       Date:  2016-06-07       Impact factor: 3.488

9.  The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

Authors:  Benjamin J Lynch; Yan Zhao; Donald G Truhlar
Journal:  J Phys Chem A       Date:  2005-03-03       Impact factor: 2.781

10.  How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

Authors:  Xuefei Xu; I M Alecu; Donald G Truhlar
Journal:  J Chem Theory Comput       Date:  2011-05-05       Impact factor: 6.006

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  1 in total

1.  The origin of the regiospecificity of acrolein dimerization.

Authors:  Ramiro F Quijano-Quiñones; Jareth Guadarrama-Moreno; Mariana Quesadas-Rojas; Gonzalo J Mena-Rejón; Carolina S Castro-Segura; David Cáceres-Castillo
Journal:  RSC Adv       Date:  2021-02-16       Impact factor: 3.361

  1 in total

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