Albert Poater

Computational Organometallic Catalysis

Contact info:
Dr. Albert Poater
Tel. (+34) 972 41 94 03


Selected publications

C. Zhu, C. Duhayon, B. Kauffmann, A. Poater, A. Saquet, V. Maraval, R. Chauvin
Carbo-biphenyls and Carbo?terphenyls: Oligo(phenylene ethynylene) Ring Carbo?mers
Angew. Chem. Int. Ed. 2018, 57, 5640-5644
DOI: 10.1002/anie.201713411

A. Chatupheeraphat, H.-H. Liao, W. Srimontree, L. Guo, Y. Minenkov, A. Poater, L. Cavallo, M. Rueping
Ligand-Controlled Chemoselective C(acyl)-O bond vs. C(aryl)-C bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2)-C(sp3) Cross-Couplings
J. Am. Chem. Soc. 2018, 140, 3724-3735
DOI: 10.1021/jacs.7b12865

V. D’Elia, H. Dong, A. Rossini, C. Widdifield, S. V. C. Vummaleti, Y. Minenkov, A. Poater, E. Abou-Hamad, J. Pelletier, L. Cavallo, L. Emsley, J. M. Basset
Cooperative effect by monopodal surface niobium complexes enhancing cyclic carbonate production
J. Am. Chem. Soc. 2015, 137, 7728-7739
DOI: 10.1021/jacs.5b02872

M. Chawla, R. Credendino, A. Poater, R. Oliva, L. Cavallo
Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site
J. Am. Chem. Soc. 2015, 137, 299-306
DOI: 10.1021/ja510549b

S. Manzini, A. Poater, D. J. Nelson, L. Cavallo, A. M. Z. Slawin, S. P. Nolan
Insights into the Decomposition of Olefin Metathesis Pre-catalysts
Angew. Chem. Int. Ed. 2014, 53, 8995-8999
DOI: 10.1002/anie.201403770

+ Publications

Dr. Albert Poater

Dr. Albert Poater obtained the Chemistry Degree in 2001 in University of Girona (UdG). In 2000 he started the research career in the field of inorganic chemistry, supervised by Prof. Antoni Llobet, switching to physical chemistry with Profs. Miquel Duran and Miquel Solà to carry out a computational PhD. Despite enjoying plenty of experiences abroad including Chile with Prof. Alejandro Toro-Labbé, France with Prof. Odile Eisenstein,… the longest postdoctoral experiences took place in Salerno (Italy) and Jeddah (Saudi Arabia) with Prof. Luigi Cavallo. His independence starts in 2010 as a Ramón y Cajal researcher, first in Catalan Water Research Institute (ICRA) and since 2012 in Institute of Computational Chemistry and Catalysis (IQCC). He has published over 120 papers (with more than 2700 citations and H-index 30), part of the jury of Bachelor, Master and PhD defences; and evaluation committees for ANEP and international organizations as well as reviewer for over 25 journals. Last but not least, Dr. Poater has collected funding by nearly 1 million euros, including among other projects the recent JIN of Spanish MINECO, and the European CIG.

Research overview

My research interests have been focused on two main topics: understanding the mechanism involving bioinorganic and inorganic molecules; and organometallic catalysis. Although more than the half of my computational projects tried to give insight to experimental issues, there is another precious part that tries to make a step forward, in terms of prediction of reactivity, including the description of the sterics of a ligand by the vBur index, which is user friendly for experimentalists thanks to a web server. Overall, the next years will be based on the work in collaboration with the outstanding world experimental groups to ensure research of high quality; develop new strategies to improve the synthesis of candidate drugs thanks to olefin metathesis catalysts, get the right recipe to transform water in molecular hydrogen as a source of energy by ruthenium water oxidation catalysts, and last but not least the hydrogenation and fixation of CO2.

Computational organometallic catalysis

This research line has a very simple goal: get computationally a new catalyst or family of catalysts for any kind of organometallic reaction with some clear characteristics: more efficiency, cheaper, no toxic or less toxic than the available ones. DFT calculations together with tools such as the steric maps obtained thanks to the vBur parameter aim to fulfil this objective; together with a long list of international collaborators: S. P. Nolan, K. Grela, G. W. Coates, C. Slugovc, L. Cavallo, J.-M. Basset,… In particular, olefin metathesis is found to be a useful tool to generate drugs against hepatitis for example, by means of the synthesis of macrocycles; or the study of the polymerization by Co-based catalysis is of industrial interest.


Unravel computationally the mechanism of society concerns

This research line plans to find solutions for issues that create society concerns such the fixation of carbon dioxide, together with experiments carried out by Prof. S. P. Nolan or Prof. J.-M. Basset. The dual metal concerted catalysis is mandatory to fix CO2 and/or facilitate its transformation to other substances such as carbonates. On the other hand, the hydrogenation of CO2 by Knölker iron based catalysts is another way to reduce CO2 concentration. Last but not least, the generation of carbon free sources of energy, such as hydrogen, through water oxidation catalysis, in collaboration with Prof. A. Llobet or Prof. K. Takanabe, is explored.



Principal Investigator

Albert Poater

Prof. Agregat

Staff and Postdocs

Laura Falivene

Postdoc (Beatriu de Pinós)

- A. Poater

PhD and MACMoM students

Jesús Antonio Luque

PhD student (IF-UdG)

- A. Poater
- M. Solà


MINECO Projects. Proyectos Proyectos de I+D+i para jóvenes investigadores sin vinculación o con vinculación temporal.

Project: Theoretical Structure/Activity Relationship Screening of Water Oxidation Catalysts For the Generation of H2 (WOC-ENERGY-SCREENING)
Researcher: Dr. Albert Poater
Reference: CTQ2014-59832-JIN
Funding: 143.000 €
Period: 2015 – 2018


First Science Slam IQCC within Science Week

The Institute of Computational Chemistry and Catalysis of the University of Girona organizes the 1st Science

VALCHEM2016 project awarded to Albert Poater

The research team of IQCC formed by Miquel Solà, Juan Pablo Martínez, Pedro

Second edition of Science Slam IQCC, November 24, 12.00h

In 2015, the IQCC organized for the first time the Science Slam, which

Juan Pablo Martínez, the latest doctor of the IQCC

On 18 november 2016, Juan Pablo Martínez defended with success his PhD Thesis