Publications

Authors: Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater

Journal of Molecular Liquids, 2023, 391, 123373

DOI: 10.1016/j.molliq.2023.123373

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Sustainable catalysis

Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts

Authors: Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater

Journal of Molecular Structure, 2023, 1291, 136098

DOI: 10.1016/j.molstruc.2023.136098

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

Application of SSIR Method for the Design of Fungicides

Authors: Jesus Vicente de Julián-Ortiz, Emili Besalú

Applied Sciences, 2023, 13, 2, 1122

DOI: 10.3390/app13021122

Keywords: Computational chemistry, Method development, Predictive Chemistry

Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups

Authors: Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria

Organic Chemistry Frontiers, 2023, 10, 1, 42-53

DOI: 10.1039/d2qo01434c

Keywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable catalysis

2022

Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via supramolecular mask strategy

Authors: Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs, Xavi Ribas

Cell Reports Physical Science, 2022, 3, 8, 100992

DOI: 10.1016/j.xcrp.2022.100992

Keywords: Confined space, Fullerenes, Nanocages, Predictive Chemistry, Supramolecular chemistry

Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance

Authors: Arash Shams, Samahe Sadjadi, Josep Duran, Sílvia Simon, Albert Poater, Naeimeh Bahri‐Laleh

Applied Organometallic Chemistry, 2022, 36, 7

DOI: 10.1002/aoc.6719

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

Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network

Authors: Norfadzlia Mohd Yusof, Azah Kamilah Muda, Satrya Fajri Pratama, Ramon Carbo-Dorca

Molecular Diversity, 2022, 26, 3, 1609-1619

DOI: 10.1007/s11030-021-10289-1

Keywords: Predictive Chemistry

The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Authors: Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater

Green Chemical Engineering, 2022, 3, 2, 180-187

DOI: 10.1016/j.gce.2021.12.010

Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning

Authors: Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater

Organometallics, 2022, 41, 10, 1204-1215

DOI: 10.1021/acs.organomet.2c00099

Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis

Authors: Eva Pump, Albert Poater, Naeimeh Bahri-Laleh, Raffaele Credendino, Luigi Serra, Vittorio Scarano, Luigi Cavallo

Catalysis Today, 2022, 388-389, 394-402

DOI: 10.1016/j.cattod.2020.04.071

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

An efficient initiator system containing AlCl3 and supported ionic-liquid for the synthesis of conventional grade polyisobutylene in mild conditions

Authors: Saleh Yousefi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh, Mehrsa Emami, Samahe Sadjadi, Seyed Amin Mirmohammadi, Michele Tomasini, Eduard Bardají, Albert Poater

Journal of Molecular Liquids, 2022, 367, 120381

DOI: 10.1016/j.molliq.2022.120381

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable catalysis