Results 301 to 310 of about 166,181 (310)

Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy

International Journal of Pharmaceutics, 2006
M E Pina, Francisco Veiga, João J Sousa   +2 more
exaly  

A Pedestrian's Guide to DFT Calculations

2017
openaire   +1 more source

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  

Assessment of dispersion corrections in DFT calculations on large biological systems

Molecular Physics, 2012
Meng-Sheng Liao, Ming-Ju Huang, John D Watts   +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, Krzysztof Ejsmont, Anna Dołęga   +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
Diego M Gil, A Ben Altabef
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
Sabine Devautour-Vinot, Guillaume Maurin, Christian Serre   +2 more
exaly  

Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system

Computational and Theoretical Chemistry, 2017
Martha M Flores-Leonar, Rafael Moreno-Esparza, Víctor M Ugalde-Saldivar   +2 more
exaly  

Insights into enhancement of NH3-SCR activity and N2 selectivity of LDHs-derived NiMnAlOx catalysts: Combination of experiments and DFT calculations

Applied Catalysis B: Environmental
Qinghua Yan, Jiewen Xiao, Rongrong Gui   +2 more
exaly  

DFT calculations of solids in the ground state

2018
Karlheinz Schwarz, Peter Blaha
openaire   +1 more source