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

- Poater J,  Duran M & Solà M 2018, 'Aromaticity determines the relative stability of kinked vs. straight topologies in polycyclic aromatic hydrocarbons', Front Chem, 6;561.

- Ritschel B, Poater J, Dengel H, Bickelhaupt FM & Lichtenberg C 2018, 'Double CH Activation of a Masked Cationic Bismuth Amide', Angew Chem Int Edit, 57, 14, 3825 - 3829.

- El Bakouri O, Sola M & Poater J 2018, 'Planar vs. three-dimensional X-6(2-), X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach (vol 18, pg 21102, 2016)', Phys Chem Chem Phys, 20, 5, 3845 - 3846.

- Al Temimi AHK, Belle R, Kumar K, Poater J, Betlem P, Pieters BJGE, Paton RS, Bickelhaupt FM & Mecinovic J 2018, 'Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins', Chem Commun, 54, 19, 2409 - 2412.

- Poater J, Gimferrer M & Poater A 2018, 'Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules', Inorg Chem, 57, 12, 6981 - 6990.

- Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K & Bickelhaupt FM 2018, 'Rational Design of Near-Infrared Absorbing Organic Dyes: Controlling the HOMO–LUMO Gap using Quantitative MO Theory', J Comput Chem, 39, 2690-2696.

Selected research activities

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

- Granted with FPI PhD fellowship.

- PI of Societat Catalana de Química grant to organize meeting in Barcelona (co-chair): Annual Metting of the Network in Theoretical and Computational Chemistry of Catalonia (XRQTC).

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

- Appointed Secretary of the Institute of Theoretical and Computational Chemistry (IQTCUB).

- Supervised 2 TFG undergraduate students.

- Delivered invited talks in Sofia (Bulgaria), Oviedo (Spain), Kragujevac (Serbia) and Quintana Roo (Mexico).

- Member of 3 PhD commitees (Amsterdam, San Sebastián and Barcelona).

- Collaborator in dissemination activities of the Càtedra de Cultura Científica i Comunicació Digital (UdG).