Theo Piechota Goncalves, Ph.D.

Research Interests

Theo's research project is focused on the application of molecular modelling to understand the reactivity and reactions of organometallic pincer complexes. His investigation emphases on the use of theoretical and computational methods to study reaction kinetics and thermodynamics, with the objectives of Identifying key factors in reaction mechanism. He is particularly interested in the calculation of transition states to explain experimental outcomes for catalytic processes with nickel complexes.

Selected Publications

Exploring Diradical Chemistry: A Carbon-Centered Radical May Act as either an Anion or Electrophile through an Orbi...
T. P. Gonçalves, M. Mohamed, R. J. Whitby, D. Bolien, H. F. Sneddon, D. C. Harrowven Angew
Chem. Int. Ed., 54, 45314534,, (2015)
Organoytterbium Ate Complexes Extend the Value of Cyclobutenediones as Isoprene Equivalents
E. Packard, D. D. Pascoe, J. Maddaluno, T. P. Gonçalves, D. C. Harrowven Angew
Chem. Int. Ed., 49, 1331413317, , (2013)
An Ammonia-Triggered Stereocontrolled Conversion of a γ-Lactone to the Central Tetrahydropyran of Pederin, Psymberi...
W. J. Buffham, N. A. Swain, S. L. Kostiuk, T. P. Gonçalves, D. C. Harrowven
Eur. J. Org. Chem., 6, 12171222,, (2012)
An Efficient Flow-Photochemical Synthesis of 5H-Furanones Leads to an Understanding of Torquoselectivity in Cyclobu...
D. C. Harrowven, M. Mohamed, T. P. Gonçalves, R. J. Whitby, D. Bolien, H. F. Sneddon Angew
Chem. Int. Ed., 51. 4405- 4408,, (2012)
New Insights into Cyclobutenone Rearrangements: A Total Synthesis of the Natural ROS-Generating Anti-Cancer Agent C...
M. Mohamed, T. P. Gonçalves, R. J. Whitby, H. F. Sneddon, D. C. Harrowven
Chem. Eur. J. 17, 1369813705, , (2011)

Education

2010-2014 PhD Study Studies in Chemistry, Faculty of Chemistry, University of Southampton, Southampton, UK.
2009-2010 MSc Studies in Chemistry, Faculty of Chemistry, University of Southampton, Southampton, UK.
2005-2009 BSc Studies in Chemistry, Faculty of Chemistry, Federal University of Pernambuco, Recife, Brazil.

Professional Profile

2015 – now Postdoctoral fellow, KAUST, Thuwal, Saudi Arabia

KAUST Affiliations

Kaust Catalysis Center (KCC)
Division of Physical Science and Engineering (PSE)

Research Interests Keywords

Density-functional theory ab initio calculations reaction mechanisms transition state theory organometallic chemistry homogeneous catalysis diradicals aromatic hydrocarbon supercomputing