Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

2008 ◽  
Vol 10 (19) ◽  
pp. 2747 ◽  
Author(s):  
Haydee Valdes ◽  
Kristýna Pluháčková ◽  
Michal Pitonák ◽  
Jan Řezáč ◽  
Pavel Hobza
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Force Field ◽  
Density Functional ◽  
Side Chain ◽  
Small Peptides ◽  
Aromatic Side Chain ◽  
Functional Theory ◽  
Benchmark Database ◽  
Empirical Force Field

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

scholarly journals Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

2017 ◽  
Vol 8 (21) ◽  
pp. 5283-5289 ◽  
Author(s):  
Greta Donati ◽  
Andrew Wildman ◽  
Stefano Caprasecca ◽  
David B. Lingerfelt ◽  
Filippo Lipparini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Force Field ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Dependent Density

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

2010 ◽  
Vol 88 (8) ◽  
pp. 858-865 ◽  
Author(s):  
Pablo Jaque ◽  
José V. Correa ◽  
Frank De Proft ◽  
Alejandro Toro-Labbé ◽  
Paul Geerlings
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Pericyclic Reactions ◽  
Dual Descriptor ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Linear Path ◽  
Initial Hardness ◽  
Linear And Nonlinear

In our continuous effort to retrieve the Woodward–Hoffmann rules from conceptual density functional theory (DFT), we have examined the last type of pericyclic reactions, i.e., chelotropic reactions. Both the initial hardness response and the dual descriptor have been investigated to predict the allowed and forbidden character for the addition of SO2 to butadiene (4n system) and 1,3,5-hexatriene (4n + 2 system). It is shown that with both electronic descriptors, the conrotatory/disrotatory mode for the linear and nonlinear mechanisms are retrieved based on a density-only approach, free from consideration of orbital and (or) wave function symmetry. The dual descriptor moreover reveals that stabilizing interactions are presented only for the linear path, which can be considered as an overall favourable mechanism for a chelotropic reaction.

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