Results 251 to 260 of about 89,902 (264)

Mutual effects of copper and phosphate on their interaction with γ-Al2O3: Combined batch macroscopic experiments with DFT calculations

Journal of Hazardous Materials, 2012
Shitong Yang, Xiangke Wang, Xuemei Ren   +2 more
exaly  

Very Strong Ferromagnetic Interaction in a New Binuclear μ-Methoxo-Bridged Mn(III) Complex: Synthesis, Crystal Structure, Magnetic Properties, and DFT Calculations

Journal of the American Chemical Society, 2006
Chahrazed Beghidja, Guillaume Rogez, Jens Kortus   +2 more
exaly  

DFT Calculation of NMR CSA Tensors

2004
Density Functional Theory (DFT) calculations were used to quantitatively predict the influence of protein secondary structure elements (phi and psi angles) on NMR chemical shielding anisotropy (CSA) tensors as a prerequisite to structural interpretation of experimental CSA values. The Gaussian98 program package was used employing the 6 311G(d, p) basis
openaire  

Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy

International Journal of Pharmaceutics, 2006
Jj Sousa, FRANCISCO Veiga, L A E Batista DE CARVALHO   +2 more
exaly  

DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

Journal of Molecular Structure, 2018
H O Taha, Shimaa Abdel Halim
exaly  

A Pedestrian's Guide to DFT Calculations

2017
openaire   +1 more source

Assessment of dispersion corrections in DFT calculations on large biological systems

Molecular Physics, 2012
Meng-Sheng Liao, John D Watts, Ming‐Ju Huang   +2 more
exaly  

Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations

Journal of Molecular Structure, 2013
Łukasz Ponikiewski, Anna Dołęga, Krzysztof Ejsmont   +2 more
exaly  

DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2014
Aida Ben Altabef, Diego Mauricio Gil
exaly  

Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations

Chemistry of Materials, 2012
Guillaume Maurin, Hala Assi, Sabine Devautour-Vinot   +2 more
exaly