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2025

Catalyst‐Directed Selectivity in Vinylcarbene Reactions: A Comparative Study of Ag, Rh, and Cu Complexes

Authors: Roger Monreal‐Corona, Àlex Díaz‐Jiménez, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater, Anna Pla‐Quintana

Advanced Synthesis & Catalysis, 2025, 367, 15

DOI: 10.1002/adsc.70007

Keywords: Chemical bonding, Cycloaddition, Organometallics, Predictive Chemistry, Reaction mechanisms

Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions

Authors: Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez

Applied Surface Science, 2025, 698, 163050

DOI: 10.1016/j.apsusc.2025.163050

Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

First Row Transition Metals in Olefin Metathesis: The Role of Iron and Manganese

Authors: Artur Brotons Rufes, Juan Pablo Martínez, Nicolas Joly, Sylvain Gaillard, Jean Luc Renaud, Sergio Posada Pérez, Albert Poater

ChemCatChem, 2025, 17, 13

DOI: 10.1002/cctc.202500570

Keywords: Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis

Authors: Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater

Inorganic Chemistry, 2025, 64, 25, 12755-12761

DOI: 10.1021/acs.inorgchem.5c01666

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes

Authors: Miguel Martinez‐Fernandez, Md Bin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena

Advanced Synthesis & Catalysis, 2025, 367, 9

DOI: 10.1002/adsc.202401444

Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides

Authors: Michele Tomasini, Michal Szostak, Albert Poater

Asian Journal of Organic Chemistry, 2025, 14, 4

DOI: 10.1002/ajoc.202400749

Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

PLA/PMMA Reactive Blending in the Presence of MgO as an Exchange Reaction Catalyst

Authors: Masoud Komeijani, Naeimeh Bahri-Laleh, Zohreh Mirjafary, Massimo Christian D’Alterio, Morteza Rouhani, Hossein Sakhaeinia, Amin Hedayati Moghaddam, Seyed Amin Mirmohammadi, Albert Poater

Polymers, 2025, 17, 7, 845

DOI: 10.3390/polym17070845

Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Understanding Catalytic Enantioselective C–H Bond Oxidation at Nonactivated Methylenes Through Predictive Statistical Modeling Analysis

Authors: Arnau Call, Andrea Palone, Jordan P. Liles, Natalie P. Romer, Jacquelyne A. Read, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Miquel Costas

ACS Catalysis, 2025, 15, 3, 2110-2123

DOI: 10.1021/acscatal.4c05659

Keywords: Homogeneous catalysis, Oxidation, Predictive Chemistry, Reaction mechanisms, Regioselectivite functionalization

Challenges in olefin metathesis: past, present and future

Authors: Artur Brotons-Rufes, Sergio Posada-Pérez, Juan Pablo Martínez, Steven P. Nolan, Albert Poater

Coordination Chemistry Reviews, 2025, 542, 216827

DOI: 10.1016/j.ccr.2025.216827

Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets

Authors: Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, Sadeed Bin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo

Cell Reports Physical Science, 2025, 6, 1, 102348

DOI: 10.1016/j.xcrp.2024.102348

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

Towards the activity of twisted acyclic amides

Authors: Michele Tomasini, Lucia Caporaso, Michal Szostak, Albert Poater

RSC Advances, 2025, 15, 11, 8207-8212

DOI: 10.1039/d5ra00229j

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Predictive Chemistry, Reaction mechanisms

Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT

Authors: Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater

Dalton Transactions, 2025, 54, 4, 1655-1664

DOI: 10.1039/d4dt03182b

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

2024

Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes

Authors: Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater

The Journal of Physical Chemistry C, 2024, 128, 36, 14961-14971

DOI: 10.1021/acs.jpcc.4c03830

Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Decoding Coordination Geometry Enforcement in Metallo-supramolecular Polymer Networks from Macroscopic Rheological Signatures

Authors: Mostafa Ahmadi, Albert Poater, Sebastian Seiffert

Macromolecules, 2024

DOI: 10.1021/acs.macromol.4c01380

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Nanocages, Predictive Chemistry

New halloysite-supported bio-based acidic ionic liquid as an efficient catalyst for conversion of fructose to 5-hydroxymethylfurfural: A combined experimental and computational studies

Authors: Samahe Sadjadi, Mohammad Fahimizadeh, Naeimeh Bahri-Laleh, Md Bin Yeamin, Peng Yuan, Albert Poater

Journal of Molecular Liquids, 2024, 410, 125650

DOI: 10.1016/j.molliq.2024.125650

Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy

Authors: Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. Hessam M. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin

ACS Central Science, 2024, 10, 5, 1054-1064

DOI: 10.1021/acscentsci.4c00120

Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy

In-situ photo-crosslinkable elastomer based on polyalphaolefin/halloysite nanohybrid

Authors: Somayyeh Sadat Afi Kheljani, Khadijeh Didehban, Mohammad Atai, Chen Zou, Saeid Ahmadjo, Montserrat Rodríguez-Pizarro, Naeimeh Bahri-Laleh, Albert Poater

Journal of Colloid and Interface Science, 2024, 659, 751-766

DOI: 10.1016/j.jcis.2023.12.185

Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Supramolecular chemistry