Results 281 to 290 of about 166,181 (310)

Crystal structure and DFT calculations of andrographiside

Journal of Molecular Structure, 2010
Abstract Crystal and molecular structure of a labdane diterpenoid glucoside, andrographiside (1) is determined from 2D-NMR and X-ray diffraction data. The 2D-NMR study indicates that the carbohydrate moiety is in β-linkage and the sugar moiety is linked to C-19 of the aglycon.
Saikat Kumar Seth, Sukdeb Banerjee, Tanusree Kar   +2 more
openaire   +1 more source

DFT calculations of the binding energy of metallocenes

Chemical Physics Letters, 1997
As recently reported by Klopper and Luthi, there is a discrepancy between experiment and high-level quantum chemical calculations as to the value of the heterolytic metal–ligand bond disruption enthalpy of ferrocene. Indeed their ab initio calculations lead to a best estimate of 655 kcal/mol, whereas the experimental value is 635 kcal/mol.
Mayor-Lopez, Maria José, Weber, Jacques
openaire   +2 more sources

DFT calculations of solids with LAPW and WIEN2k

Journal of Solid State Chemistry, 2003
Abstract In solids one often starts with an ideal crystal that is studied on the atomic scale at zero temperature. The unit cell may contain several atoms (at certain positions) and is repeated with periodic boundary conditions. Quantum mechanics governs the electronic structure that is responsible for properties such as relative stability, chemical ...
openaire   +1 more source

Mixed-Basis Scheme for DFT Calculations

1995
A combined basis consisting of core orbitals, in a special way localized valence orbitals, and orthogonalized (to core orbitals only) plane waves is introduced for variational solutions of Kohn-Sham equations. The localized orbitals represent atomic valence orbitals in the range of their radial nodes with high precision, but are smoothly compressed in ...
openaire   +1 more source

Excitation energy calculations with TD-DFT

2005
Der rechnerische Aufwand von quantenmechanischen Berechnungen der Materiestruktur skaliert mit der Potenz der berücksichtigten Teilchen. Die Dichtefunktionaltheorie (DFT) benützt als grundlegende Variable die elektronische Dichte statt der Wellenfunktion, was die Anzahl der Freiheitsgrade auf drei beschränkt.
openaire   +1 more source

Fast Algorithms For Calculating The Dft

IEEE South African Symposium on Communications and Signal Processing, 2005
H.C. Kotze, J.J.D. van Schalkwyk
openaire   +1 more source

Investigate oxoazolidine-2,4-dione based eutectic mixture via DFT calculations and SAR

Journal of the Indian Chemical Society, 2022
Prashant Singh, Pallavi Jain, Eun Ha Choi   +2 more
exaly  

DFT CALCULATIONS OF COPPER CLUSTERS

Physics, Chemistry and Application of Nanostructures, 2003
V. E. MATULIS, O. A. IVASHKEVICH
openaire   +1 more source

Design, Synthesis, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the Anti-COVID-19, and Anti-SARS Activities of Some New Bis-Thiazoles and Bis-Thiadiazole

Polycyclic Aromatic Compounds, 2023
Ahmed H M Elwahy, Elshimaa M Eid, Samir A Abdel-Latif   +2 more
exaly  

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Heliyon, 2020
Ahmed Djafri, Fouzia Perveen, Nawel Khelloul   +2 more
exaly