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CLF v. AOM: We win!

We were right all along. The MO version of ligand field theory is flawed.

Sun 05 Apr 2020, 15:59 | Tags: publications, paper

Ben's paper

Ben Houghton's first full paper appeared in September's special edition of the European Journal of Inorganic Chemistry. The edition celebrates "Modern Coordination Chemistry 100 Years After Werner" and is edited by Debbie Crans and Ebbe Nordlander who also ran the Zing Coordination Chemistry Meeting in Decemeber 2013.

Coord Chem 100 Years after WernerBen

Tue 30 Sep 2014, 14:40 | Tags: publications, paper, Europe

Prussian Blue Analogues

Derek Middlemiss's first ICCG paper hit the Journal of Chemical Physics website this week. Our first product of the MOSAIC4 consortium looking as switchable materials.

In it, we explore the use of DFT to compute the dielectric response of a Prussion Blue Analogue as it proceeds through its thermal spin crossover.

DOI: 10.1063/1.4869864

Tue 15 Apr 2014, 16:28 | Tags: publications, paper

We were right all along

AOM or CLF. Who was right and who was wrong? If these acronyms mean anything to you, read on...

Sun 05 Apr 2020, 15:56 | Tags: publications, paper

October 2013: NEW PAPER

Molecular Modeling for Cu(II)-Aminopolycarboxylate Complexes: Structures, Conformational Energies, and Ligand Binding Affinities.

Paper number 2 from the Matovic/Cendic collaboration appears in J. Comp. Chem. (DOI: 10.1002/jcc.23437)

Graphical abstract

Sat 26 Oct 2013, 10:11 | Tags: publications