Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

2013 ◽  
Vol 9 (3) ◽  
pp. 1580-1591 ◽  
Author(s):  
Tobias Risthaus ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Complexes ◽  
Functional Theory ◽  
London Dispersion

Predicting ligand removal energetics in thiolate-protected nanoclusters from molecular complexes

Nanoscale ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 2034-2043
Author(s):  
Julia McKay ◽  
Michael J. Cowan ◽  
Cristian A. Morales-Rivera ◽  
Giannis Mpourmpakis
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Molecular Complexes ◽  
Simple Metal ◽  
Functional Theory

Density Functional Theory (DFT) calculations reveal that ligand removal energetics in thiolate-protected nanoclusters can be accurately predicted through simple metal–thiolate complex calculations.

Sign in / Sign up

Export Citation Format

Share Document