Can DFT accurately predict spin densities? Analysis of discrepancies in iron nitrosyl complexes
Iron nitrosyl complexes are a particularly challenging case for density functional theory. In
particular, for the low-spin state, different exchange–correlation functionals yield very …
particular, for the low-spin state, different exchange–correlation functionals yield very …
Accurate ab Initio Spin Densities
K Boguslawski, KH Marti, O Legeza… - Journal of Chemical …, 2012 - ACS Publications
We present an approach for the calculation of spin density distributions for molecules that
require very large active spaces for a qualitatively correct description of their electronic …
require very large active spaces for a qualitatively correct description of their electronic …
DFT Study on Co–H Bond Dissociation Enthalpies of Cobalt Hydrides in Metal-Catalyzed Hydrogen Atom Transfer Reactions
L Ren, W Zheng, Y Yang, X Xu, P Jiao, J Cui - Russian Journal of Physical …, 2023 - Springer
Metal-catalyzed hydrogen atom transfer (MHAT) reactions are widely used and nowadays
constitute a large class of chemically catalyzed reactions and provide a convenient way to …
constitute a large class of chemically catalyzed reactions and provide a convenient way to …
Theoretical insights into the nature of bonding in group 13–group 15 compounds [REE′ R](E= B–Tl; E′= N–Bi; R= Me, Ph, Ar): Bonding energy analysis
KK Pandey, R Vishwakarma, SK Patidar - Computational and Theoretical …, 2016 - Elsevier
Molecular geometry, electronic structure and bonding analysis of multiply bonded,
monomeric group 13–group 15 compounds [REdouble bondE′ R](E= B–Tl; E′= N–Bi; R …
monomeric group 13–group 15 compounds [REdouble bondE′ R](E= B–Tl; E′= N–Bi; R …
The DFT study on Rh–C bond dissociation enthalpies of (iminoacyl) rhodium (III) hydride and (iminoacyl) rhodium (III) alkyl
H Chang, W Zheng, Y Zheng, D Zhu, J Wang - Tetrahedron Letters, 2019 - Elsevier
Rhodium transition-metal-organic cooperative catalysis, which has been intensively studied
by many chemists, represents a great success in C–H bond activation because of high …
by many chemists, represents a great success in C–H bond activation because of high …
Structure, Bonding, and Reactivity of Organoaluminum Molecular Species: A Computational Perspective
O Eisenstein, H Gérard - PATAI'S Chemistry of Functional …, 2009 - Wiley Online Library
This chapter describes the theoretical studies of organoluminum molecules involving one or
more aluminum centers, as well aluminum hydride and halide. Selected systems containing …
more aluminum centers, as well aluminum hydride and halide. Selected systems containing …
Group 13–15 Needle-Shaped Oligomers and Nanorods: Structures and Electronic Properties
AV Pomogaeva, AY Timoshkin - Theoretical Chemistry for Advanced …, 2020 - Springer
Synthetic approaches, structures, and reactivity of group 13–15 needle-shaped oligomers
have been reviewed. Computational studies reveal that needle-shaped oligomers are more …
have been reviewed. Computational studies reveal that needle-shaped oligomers are more …
[PDF][PDF] Dissecting the quantum chemical spin state problem: Entropy measures, matrix product states and reconstruction algorithms
K Boguslawski - 2012 - research-collection.ethz.ch
Transition metal complexes are essential in metal-mediated catalysis and bioinorganic
chemistry. In many cases, the spin state has been identified as a determining factor …
chemistry. In many cases, the spin state has been identified as a determining factor …