Jordi Poater

Jordi Poater

Universitat de Barcelona

Experimental Sciences & Mathematics

Born in 1977. I got my PhD in Chemistry in 2003 at the Universitat de Girona (UdG) with a thesis on the analysis of chemical bonding and aromaticity of organic systems with tools based on the electron-pair density. Next I moved to the Vrije Universiteit Amsterdam (VUA), with a Marie Curie postdoctoral fellowship, where I carried out research on the DNA replication mechanism by means of Kohn-Sham molecular orbital theory complemented with quantitative bond energy decomposition analyses. In 2008 I was awarded with a Ramón y Cajal tenure-track position at the Institute of Computational Chemistry and Catalysis of the UdG. Afterwards I was appointed Senior Associate Researcher at the Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling of the VUA. I have published 130 scientific publications in peer-reviewed journals, which have received more than 4.500 citations. My H-Index is 36, and I appear as “Scientist” at the Essential Science Indicators.

Research interests

My research takes off from two main lines, which are interconnected and reinforce each other. First, the study of aromaticity in organic and metal systems, with tools derived from the electron-pair density, with the purpose of analyzing the electronic structure and molecular bonding in a wide range of molecular systems. Afterwards, I have become an expert in the application of Kohn-Sham molecular orbital theory complemented with quantitative bond energy decomposition analyses to biological issues. In particular, the study of the DNA replication mechanism has become my main research line. I have got closer to experiment by studying the selectivity in DNA replication mechanism taking into study the steric shape, hydrogen bonds, pi-stacking and solvent effects in DNA bases.

Selected publications

– Sun X, Soini TM, Poater J, Hamlin TA & Bickelhaupt FM 2019, ‘PyFrag 2019-Automating the Exploration and Analysis of Reaction Mechanisms‘, Journal Of Computational Chemistry, 40, 25, 2227 – 2233.

– Bosmans V, Poater J, Hammink R, Tinnemans P, Bickelhaupt FM & Mecinovic J 2019, ‘Probing Through-Space Polar-pi Interactions in 2,6-Diarylphenols‘, Journal Of Organic Chemistry, 84, 6, 3632 – 3637.

– Ramler J, Poater J, Hirsch F, Ritschel B, Fischer I, Bickelhaupt FM & Lichtenberg C 2019, ‘Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl.’, Chemical Science, 10, 15, 4169 – 4176.

Poater J & Solà 2019, ‘Open-shell jellium aromaticity in metal clusters’, Chemical Communications, 55, 39, 5559 – 5562.

– Naksomboon K, Poater J, Bickelhaupt FM & Fernandez-Ibanez MA 2019, ‘para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis.’, Journal Of The American Chemical Society, 141, 16, 6719 – 6725.

– Sun X, Rocha MVJ, Hamlin TA, Poater J & Bickelhaupt FM 2019, ‘Understanding the differences between iron and palladium in cross-coupling reactions‘, Physical Chemistry Chemical Physics, 21, 19, 9651 – 9664.

Selected research activities

– Co-PI (garante) of María de Maeztu Grant to IQTCUB (2M€, 2018-2022).

– PI of MINECO research grant (2017-2019).

– Member of the evaluation panel of the top research centers of Galicia (Spain).

– Supervised 2 TFG undergraduate students.

– Delivered invited talks in Amsterdam (The Netherlands) and Lisbon (Portugal).

– Member of 3 PhD commitees.

– Involved in dissemination activities for the International Year of the Periodic Table.