Coordination corrected ab initio formation enthalpies

Ab Initio Coordination Chemistry for Nickel Chelation Motifs

Chelation therapy is one of the most appreciated methods in the treatment of metal induced disease predisposition. Coordination chemistry provides a way to understand metal association in biological structures. In this work we have implemented coordination chemistry to study nickel coordination due to its high impact in industrial usage and thereby health consequences. This paper reports the an...

Ab initio calculation of the solution enthalpies of substitutional and interstitial impurities in paramagnetic fcc Fe

Just How Ab Initio Is Ab Initio Quantum Chemistry?

Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just over one hundred years ago. The impact of the theory has been felt i...

“Ab initio” models of galaxy formation: successes and open problems

In the past decades, different approaches have been developed in order to link the physical properties of galaxies to the dark matter haloes in which they reside. In this review, I give a brief overview of methods, aims, and limits of these techniques, with particular emphasis on semi-analytic models of galaxy formation. For these models, I also provide a brief summary of recent successes and o...

Ab-initio step- and kink-formation energies on Pb(lll)

Ab-initio formation energies for (100)and (111)-microfacet steps on Pb(lll) are in satisfactory agreement with measured values, given that these values are known only as well as the Pb(lII) surface energy; the calculated step-energy ratio, 1.29, is within -8?Zoof experiment. In contrast, calculated kink-formation energies, 41 and 60 meV for the two step types, are 40-50% below published experim...