Journal ArticleDOI
DFT flavor of coordination chemistry
TLDR
An overview of recent progress in DFT application to coordination chemistry is presented in this paper, with a focus on the practical aspects that may be interesting for experimentalists that wish to employ DFT alongside to their experimental work.About:
This article is published in Coordination Chemistry Reviews.The article was published on 2014-08-01. It has received 178 citations till now.read more
Citations
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Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights
Journal ArticleDOI
Perspective: Kohn-Sham density functional theory descending a staircase
TL;DR: A perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics is presented, which is in widespread use for applications to both molecules and solids.
Journal ArticleDOI
Metal Ion Modeling Using Classical Mechanics
Pengfei Li,Kenneth M. Merz +1 more
TL;DR: This Review focuses on classical metal ion modeling based on unpolarized models (including the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models, and valence bond-based models.
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Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages
TL;DR: In this article, the first ever study on boundary crossing barriers for alkali metal atoms through any spherical surface was presented, where the authors evaluated the linear and non-linear optical properties of encapsulated nano-cages.
Journal ArticleDOI
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.
TL;DR: The accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 is assessed before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.