Localized hybrid exchange-correlation potentials for Kohn-Sham DFT calculations of NMR and EPR parameters

2005 ◽  
Vol 104 (2) ◽  
pp. 261-271 ◽  
Author(s):  
Alexei V. Arbuznikov ◽  
Martin Kaupp
Keyword(s):  
Dft Calculations ◽  
Exchange Correlation ◽  
Epr Parameters

scholarly journals Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional

2021 ◽  
Author(s):  
Lennart Gundelach ◽  
Christofer S Tautermann ◽  
Thomas Fox ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Discovery ◽  
Ligand Binding ◽  
Dft Calculations ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ligand Interaction ◽  
Exchange Correlation ◽  
Ligand Free ◽  
Protein Ligand Interaction ◽  
Binding Free Energies

The accurate prediction of protein-ligand binding free energies with tractable computational methods has the potential to revolutionize drug discovery. Modeling the protein-ligand interaction at a quantum mechanical level, instead of...

DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3-(M = Ni, Pd, Fe, Ru, Os) Complexes

2007 ◽  
Vol 111 (30) ◽  
pp. 7218-7222 ◽  
Author(s):  
Marcos C. Esteves ◽  
Ney V. Vugman ◽  
Alexandre A. Leitão ◽  
Carlos E. Bielschowsky
Keyword(s):  
Dft Calculations ◽  
Epr Parameters ◽  
Ionic Lattice

Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence

2020 ◽  
Vol 22 (28) ◽  
pp. 16387-16399 ◽  
Author(s):  
Tom Cardeynaels ◽  
Simon Paredis ◽  
Jasper Deckers ◽  
Sonny Brebels ◽  
Dirk Vanderzande ◽  
...  
Keyword(s):  
Excited State ◽  
Dft Calculations ◽  
Organic Dyes ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Exchange Correlation ◽  
Thermally Activated ◽  
Td Dft ◽  
Donor Acceptor

In view of designing organic dyes for TADF, TD-DFT calculations are performed on 10 prototypical donor-acceptor compounds and are benchmarked against riCC2 calculations, demonstrating that modified range-separated hybrids perform best.

DFT calculations of the local structures and the EPR parameters for Rh2+ doped AO (A = Mg, Ca) crystals

2020 ◽  
Vol 534 ◽  
pp. 110734 ◽  
Author(s):  
Gao-Jun Zhang ◽  
Shao-Yi Wu ◽  
Chen-Hao Liang ◽  
Yi-Mei Fan ◽  
Ying-Jie Luo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Local Structures ◽  
Epr Parameters
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