Petr Jurečka

1. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
   2006/12/21 by Petr Jurečka, Jiří Černý, Pavel Hobza +1 · 2 citations
   Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · Mathematics · #DNA and Nucleic Acid Chemistry #Crystallography and molecular interactions #Advanced Chemical Physics Studies #Basis set #Density functional theory #van der Waals force #Ab initio #Dispersion (optics) #Wave function #Chemistry #Scaling #London dispersion force #Computational chemistry #Linear scale #Function (biology) #Statistical physics #Molecular physics #Quantum mechanics #Physics #Mathematics #Molecule #Geometry