Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.
about
Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.A density functional theory protocol for the calculation of redox potentials of copper complexes.Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory (part II).Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes.Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides.Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanismsBenchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases
P2860
Q47868796-3CBF5AB9-4298-4DA9-8507-EC2C9F52FB6AQ48689746-5D204701-08D7-46C5-810F-1BDE4B54D1C7Q48825935-57C62662-48B0-4117-9C1C-30F8224BC61EQ48834258-A676B7A8-F864-4FFF-AD95-963A3656B0A2Q53116631-AA57A5B2-73B8-4A02-AE93-0D6EFB236F6AQ57990886-159AB5BD-45CE-43D9-BF9B-789FC475711DQ57990887-D21EF63C-EBB2-4161-A549-EB1E83B797D5
P2860
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.
description
2013 nî lūn-bûn
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name
Comparative analysis of the pe ...... rameters for copper complexes.
@en
Comparative analysis of the pe ...... rameters for copper complexes.
@nl
type
label
Comparative analysis of the pe ...... rameters for copper complexes.
@en
Comparative analysis of the pe ...... rameters for copper complexes.
@nl
prefLabel
Comparative analysis of the pe ...... rameters for copper complexes.
@en
Comparative analysis of the pe ...... rameters for copper complexes.
@nl
P2860
P50
P356
P1476
Comparative analysis of the pe ...... arameters for copper complexes
@en
P2093
Gaspar R P Pinto
P2860
P304
P356
10.1002/JCC.23349
P50
P577
2013-06-25T00:00:00Z