Albert Poater

Computational Organometallic Catalysis

Contact info:
Dr. Albert Poater
Tel. (+34) 972 41 94 12 – 639620066


Selected publications

Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo
Towards the online computer-aided design of catalytic pockets
Nat. Chem., 2019, 11, 872-879
DOI: 10.1038/s41557-019-0319-5

Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater
Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst
ACS Catal., 2019, 9, 1662-1669
DOI: 10.1021/acscatal.8b04175

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308

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

+ 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

PhD and MACMoM students

Anna Vidal

PhD student

- A. Poater
- A. Comas (UAB)

Artur Brotons

PhD student

- A. Poater

Jesús Antonio Luque

PhD student (IF-UdG)

- A. Poater
- M. Solà

Michele Tomasini

PhD student

- A. Poater

Nicolas Joly

PhD Student CoSupervised

- A. Poater
- Luc Renaud University of Caen

Sílvia Escayola

PhD Student (IF-UdG)

- M. Solà
- A. Poater
- E. Matito (DIPC, Spain)

Roger Monreal

MACMOM student

- A. Pla-Quintana
- A. Poater


MCIU Proyecots I+D.

Project: Redescubrimiento in silico de mecanismos asistidos duales de la catálisis monometálica: hacia el trabajo en condiciones suaves
Researcher: Dr. Albert Poater
Reference: PGC2018-097722-B-100
Funding: 76.230 €
Period: 01/01/2019 – 31/12/2021

ICREA Acadèmia Awards

Project: Programa ICREA Acadèmia 2019
Researcher: Dr. Albert Poater
Reference: ICREA Acadèmia 2019
Funding: 205.000 €
Period: 01/01/2020 – 31/12/2024


Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds

A recent paper (Kim et al. Nature Commun. 2019, 10, 4983) claims that

Michael Acceptors to Block COVID19 Virus Activity

Recently, Hilgenfeld and co-workers reported (Science 2020, 368, 409–412) that alpha-ketoamide-derived substrates act

IQCC reaches milestone of h=100

The IQCC was created in 1993 (as IQC, focusing only on computational chemistry),

Two ICREA Acadèmia awards: Anna Company and Albert Poater

Today ICREA announced the list of winners of the ICREA Acadèmia awards 2019,