Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods …
T Sperger, IA Sanhueza, I Kalvet… - Chemical …, 2015 - ACS Publications
The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …
Density functionals with broad applicability in chemistry
Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …
Assessing density functional theory for chemically relevant open-shell transition metal reactions
Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …
careful assessment of the performance of density functional approximations (DFAs) on well …
Perspective: Kohn-Sham density functional theory descending a staircase
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …
electronic structure calculations in chemical physics. This theory is in widespread use for …
Multiconfiguration pair-density functional theory
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …
Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the …
Y Minenkov, Å Singstad, G Occhipinti… - Dalton Transactions, 2012 - pubs.rsc.org
We have investigated the performance of eight popular density functionals, four of which are
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …
Bulk properties of transition metals: a challenge for the design of universal density functionals
Systematic evaluation of the accuracy of exchange-correlation functionals is essential to
guide scientists in their choice of an optimal method for a given problem when using density …
guide scientists in their choice of an optimal method for a given problem when using density …
Progress and challenges in the calculation of electronic excited states
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
Computational prediction of chemical reactions: current status and outlook
Highlights•Reaction knowledge mining is going “Big Data”.•Tools for computer-assisted
reaction predictions are thoroughly reviewed.•The latest development in using quantum and …
reaction predictions are thoroughly reviewed.•The latest development in using quantum and …