PhD studentship Design of boron and transition-metal complexes-based functional materials using computational techniques

A computational chemistry PhD studentship with emphasis on the design and characterisation of novel functional materials based on boron compounds and on Fe(II), Fe(III) and Co(II) transition-metal complexes is available in the Department of Chemistry of the University of Sussex. This is an exciting project requiring strong chemistry background and a willingness to learn and apply Density Functional Theory (DFT) and other computational techniques. Methodology development, notably concerning the inclusion of the so-called non-dynamic correlation, can be expected depending on the successful candidate’s background. The domains of investigation are aimed towards molecular magnets research, catalysis, energy storage and medicinal chemistry.

Please make a formal application using the apply button below. 

Apply for PhD in Chemistry, 2013-14 entry, May 2014 start. Mention the name of the supervisor (A.Vargas) in “suggested supervisor” section. Include a brief statement of interest in the project (upto 2 pages), full CV, two academic references, UG/PG transcripts and IELTS/TOEFL results if you are residing in EU.

The studentship includes fee waiver, stipend Research Council equivalent rate, £13,726 in 2013; and 50 hours teaching as part of studentship). Only full time students accepted.

For project related queries email Dr Alfredo Vargas ([email protected])


• Metal-free binding and coupling of carbon monoxide at a boron-boron triple bond.
H. Braunschweig, T. Dellermann, R. D. Dewhurst, W. C. Ewing, K. Hammond, J. O. C. Jimenez-Halla, T. Kramer, I. Krummenacher, J. Mies, A. K. Phukan, and A. Vargas
Nature Chemistry ISSN 1755-4330
• Bond-Strengthening pi-Backdonation in a Transition Metal pi-Diborene Complex
H. Braunschweig, A. Damme, R. D. Dewhurst and A. Vargas
Nature Chemistry 5 115 (2013)
• Towards Accurate Estimates of the Spin-state Energetics of Spin-Crossover Complexes within Density Functional Theory: A Comparative Case Study of Cobalt(II) Complexes
A. Vargas, I. Krivokapic, A. Hauser and L. M. Lawson-Daku
Phys. Chem. Chem. Phys. – 15 3752 (2013)
• Stabilization of the B2 Molecule – A Compound with a Boron-Boron Triple Bond
H. Braunschweig, R. D. Dewhurst, K. Hammond, J. Mies, K. Radacki and A. Vargas
Science 336 1420 (2012)
• Unsupported Boron-Carbon pi-Coordination to Platinum – An Isolable Snapshot of pi-Bond Activation

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