It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard "zero-damping" formula and rational damping to finite values for small interatomic distances according to Becke and Johnson (BJ-damping) has been tested. The same (DFT-D3) scheme for the computation of the dispersion coefficients is used. The BJ-damping requires one fit parameter more for each functional (three instead of two) but has the advantage of avoiding repulsive interatomic forces at shorter distances. With BJ-damping better results for nonbonded distances and more clear effects of intramolecular dispersion in four representative molecular structures are found. For the noncovalently-bonded structures in the S22 set, both schemes lead to very similar intermolecular distances. For noncovalent interaction energies BJ-damping performs slightly better but both variants can be recommended in general. The exception to this is Hartree-Fock that can be recommended only in the BJ-variant and which is then close to the accuracy of corrected GGAs for non-covalent interactions. According to the thermodynamic benchmarks BJ-damping is more accurate especially for medium-range electron correlation problems and only small and practically insignificant double-counting effects are observed. It seems to provide a physically correct short-range behavior of correlation/dispersion even with unmodified standard functionals. In any case, the differences between the two methods are much smaller than the overall dispersion effect and often also smaller than the influence of the underlying density functional.

Effect of the damping function in dispersion corrected density functional theory

This review is an updated and expanded version of two prior reviews that were published in this journal in 1997 and 2003. In the case of all approved agents the time frame has been extended to include the 251/2 years from 01/1981 to 06/2006 for all diseases worldwide and from 1950 (earliest so far identified) to 06/2006 for all approved antitumor drugs worldwide. We have continued to utilize our secondary subdivision of a “natural product mimic” or “NM” to join the original primary divisions. From the data presented, the utility of natural products as sources of novel structures, but not necessarily the final drug entity, is still alive and well. Thus, in the area of cancer, over the time frame from around the 1940s to date, of the 155 small molecules, 73% are other than “S” (synthetic), with 47% actually being either natural products or directly derived therefrom. In other areas, the influence of natural product structures is quite marked, with, as expected from prior information, the antiinfective area ...

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Natural Products as Sources of New Drugs over the Last 25 Years

s, or keywords if they used Heck-type chemistry in their syntheses, because it became one of basic tools of organic preparations, a natural way to

http://aether.cmi.ua.ac.be/artikels/Artikels%20Gitte/Artikels/Reviews/Heck%20reactie%20Beletskaya%20%20Chem.%20Rev.%20003009.pdf

The heck reaction as a sharpening stone of palladium catalysis.

Natural products: a continuing source of novel drug leads.

Dioxygen activation at mononuclear nonheme iron active sites: enzymes, models, and intermediates.

Synthesis and reactivity of eta 2(4e)-alkyne and eta 2(3e)-vinyl complexesof rhenium

Exceptionally high stereoselectivity (ee ⩽ 98%, dr ⩽ 
99∶1) in the cyclopropanation of alkenes with ethyl diazoacetate 
using a non-planar ruthenium(II) Schiff-base precatalyst is a 
result of η2C,O binding of the carbenoid ester 
intermediate, according to DFT calculations.

Bidentate Carbenoid Ester Coordination in Ruthenium(II) Schiff‐Base Complexes Leading to Excellent Levels of Diastereo‐ and Enantioselectivity in Catalytic Alkene Cyclopropanation.

The ligand-field trace, Σ, expressed as the sum of local, diagonal ligand-field matrix elements, in earlier analyses of Cs2[CuCl4] is shown to be anomalous when compared with those collected here for 26 complexes of copper(II), nickel(II), and cobalt(II). The present analysis shows how this anomaly may be removed when proper account is taken of the subtle details of the bonding and electron distribution in the distorted tetrahedral CuCl42– chromophore.

A Cellular Ligand‐field Study of the CuCl42‐ Ion in Cs2(CuCl4)

High levels of diastereoselection with respect to chirality-at-metal are achieved at equilibrium for complexes containing a new and available range of diazaallyl ligands.

Aminooxazolinate — A Chiral Amidinate Analogue.

Analyse des spectres d-d de 11 complexes de Cu(II) a l'aide du modele du recouvrement angulaire

Robert J. Deeth

Papers

Synthesis and reactivity of eta 2(4e)-alkyne and eta 2(3e)-vinyl complexesof rhenium

Bidentate Carbenoid Ester Coordination in Ruthenium(II) Schiff‐Base Complexes Leading to Excellent Levels of Diastereo‐ and Enantioselectivity in Catalytic Alkene Cyclopropanation.

A Cellular Ligand‐field Study of the CuCl42‐ Ion in Cs2(CuCl4)

Aminooxazolinate — A Chiral Amidinate Analogue.

Redirected ligand-field analysis. 1. ligand fields of coordination voids and “semicoordination” in copper(ii) complexes