Martin Head-Gordon

TL;DR: In this article, an extended QM/MM model with 208 tetrahedral atoms was used for the synthesis of p-xylene and 2,5-hexadione.

TL;DR: CCVB can be viewed as an approximation to the accurate, yet very expensive, Spin Coupled Valence Bond model (SCVB), intended for use on strongly correlated molecular systems, especially when the strong correlations are due to electron spin coupling.

TL;DR: This work reports a molecular iron(II) system that captures this design concept in a homogeneous setting through the use of a redox non-innocent terpyridine-based pentapyridine ligand (tpyPY2Me) and provides a starting point for the design of systems that exploit metal-ligand cooperativity for electrocatalysis where the electrochemical potential of redoxNon-inn Innocent ligands can be tuned through secondary metal-dependent interactions.

TL;DR: A diverse set of test calculations shows that the size of system where significant computational savings can be achieved depends strongly on the dimensionality of the system, and the extent of localizability of the molecular orbitals.

TL;DR: A general Brueckner-type theory of electron correlation, including double and triple substitutions, is presented in this paper, which has the properties of exactitude for three electrons and size consistency.