scholarly journals A comparative study of semiempirical,ab initio, and DFT methods in evaluating metal–ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes

2007 ◽  
Vol 29 (3) ◽  
pp. 416-433 ◽  
Author(s):  
Gilles Frison ◽  
Gilles Ohanessian
Keyword(s):  
Bond Strength ◽  
Comparative Study ◽  
Ab Initio ◽  
Proton Affinity ◽  
Dft Methods ◽  
Biomimetic Complexes ◽  
Metal Ligand ◽  
Ab Initio And Dft ◽  
Ligand Bond

Comparative study of the metal–ligand bond strength in MnII/X/U complexes (X=Cl, Br, I; U=urea)

2000 ◽  
Vol 525 (1-3) ◽  
pp. 173-183 ◽  
Author(s):  
R Keuleers ◽  
G.S Papaefstathiou ◽  
C.P Raptopoulou ◽  
S.P Perlepes ◽  
H.O Desseyn
Keyword(s):  
Bond Strength ◽  
Comparative Study ◽  
Metal Ligand ◽  
Ligand Bond

Role of Metal–Ligand Bond Strength and Phase Separation on the Mechanical Properties of Metallopolymer Films

2013 ◽  
Vol 46 (14) ◽  
pp. 5416-5422 ◽  
Author(s):  
Aaron C. Jackson ◽  
Frederick L. Beyer ◽  
Samuel C. Price ◽  
B. Christopher Rinderspacher ◽  
Robert H. Lambeth
Keyword(s):  
Mechanical Properties ◽  
Phase Separation ◽  
Bond Strength ◽  
Metal Ligand ◽  
Ligand Bond

Theoretical study of the adsorption of isobutane over H-mordenite zeolite by ab initio and DFT methods

2003 ◽  
Vol 200 (1-2) ◽  
pp. 205-212 ◽  
Author(s):  
L.A Garcı́a-Serrano ◽  
C.A Flores-Sandoval ◽  
I.P Zaragoza
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Dft Methods ◽  
Ab Initio And Dft

scholarly journals Динамические поляризуемости двухатомных молекул: сравнение методов ab initio и теории функционала плотности с методом замещенной функции Грина теории квантового дефекта

2019 ◽  
Vol 127 (11) ◽  
pp. 736
Author(s):  
А.С. Корнев ◽  
К.И. Суворов ◽  
В.Е. Чернов ◽  
И.В. Копытин ◽  
Б.А. Зон
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Test Results ◽  
Dft Methods ◽  
Functional Theory ◽  
Frequency Dependent ◽  
Quantum Defect Theory ◽  
Ab Initio And Dft

The quantum defect theory is used to test the accuracy of ab initio methods and density functional theory (DFT) in calculating the frequency-dependent polarizabilities of diatomic molecules. We confine ourselves to testing only those variants of these methods that are most accurate for calculating static polarizabilities. The test results show that one of the main errors of the ab initio and DFT methods is associated with inaccuracies in determining the energies of excited states, where frequency-dependent polarizabilities have resonance maxima.

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