A Chemist's Guide to Density Functional Theory

Koch, Wolfram; Holthausen, Max C.

doi:10.1002/3527600043

Cited by 3,163 publications

(3,228 citation statements)

References 323 publications

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“…7 Calculated metric data for C-H activation of benzene by [(Tab)Ru(PH 3 )(X)] where X = Me, NH 2 , OH. 53 Cundari and Gunnoe conclude that this type of C-H bond activation is inherently more facile when the receiving atom is anionic and heteroatomic than hydrocarbyl and the mechanism should be viewed as an internal proton transfer.…”

Section: C-h Activation At L N M-x Bonds (X = O N) (12-addition)mentioning

confidence: 99%

Mechanisms of C–H bond activation: rich synergy between computation and experiment

et al. 2009

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Image reproduced with permission of Christophe CoperetPapers published in this issue include:A combined picture from theory and experiments on water oxidation, oxygen reduction and proton pumping Per E. M. Siegbahn and Margareta R. A. Blomberg, Dalton Trans., 2009, DOI: 10.1039 Recent computational studies of C-H bond activation at late transition metal systems are discussed and processes where lone pair assistance via heteroatom co-ligands or carboxylates are highlighted as a particularly promising means of cleaving C-H bonds. The term 'ambiphilic metal ligand activation' (AMLA) is introduced to describe such reactions.

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Section: C-h Activation At L N M-x Bonds (X = O N) (12-addition)mentioning

confidence: 99%

Mechanisms of C–H bond activation: rich synergy between computation and experiment

et al. 2009

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“…where the monomer A density is calculated as in (6) but with orbitals being the solutions of the following modified KS equation: (12) and satisfying (2). In Eq.…”

Section: A Pauli Blockade Methodsmentioning

confidence: 99%

A density functional theory approach to noncovalent interactions via interacting monomer densities

Rajchel

Żuchowski

Hapka

et al. 2010

Phys. Chem. Chem. Phys.

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A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and combines it with the dispersion energy from separate DFT calculations. It consists in the self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Within the monomers a complete exchange-correlation potential should be used, but between them only the exact exchange operates. The applications to wide range of molecular complexes from rare-gas dimers to H-bonds to π-electron interactions show good agreement with benchmark values.

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“…Undoubtedly, the methods that currently best meet these requirements are those based upon density functional theory (DFT), which have revolutionized quantum chemistry in the last decade or so. 18 In contrast to methods that attempt to solve the Schrödinger equation and for which the wave function is the basic variable, DFT methods express the electronic energy of the system as a functional of the electron density. In principle, the advantages of this approach are obvious because the wave function is a function of 3n space variables, n being the number of electrons in the system, whereas the electron density is a function of only three space variables.…”

Section: Quantum Mechanical Methodsmentioning

confidence: 99%

Simulating enzyme reactions: Challenges and perspectives

2001

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Elucidating how enzymes enhance the rates of the reactions that they catalyze is a major goal of contemporary biochemistry, and it is an area in which computational and theoretical techniques can make a major contribution. This article outlines some of the processes that need to be investigated if enzyme catalysis is to be understood, reviews the current state-of-the-art in enzyme simulation work, and highlights challenges for the future.

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A Chemist's Guide to Density Functional Theory

Cited by 3,163 publications

References 323 publications

Mechanisms of C–H bond activation: rich synergy between computation and experiment

Mechanisms of C–H bond activation: rich synergy between computation and experiment

A density functional theory approach to noncovalent interactions via interacting monomer densities

Simulating enzyme reactions: Challenges and perspectives

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