Publications | IQCC

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

2021

Carbo‐mer of Barrelene: A Rigid 3D‐Carbon‐Expanded Molecular Barrel

Authors: Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Arnaud Rives, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2021, 27, 36, 9286-9291

DOI: 10.1002/chem.202100670

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanocages, Predictive Chemistry

Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes

Authors: Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador

Inorganic Chemistry, 2021, 60, 23, 17657-17668

DOI: 10.1021/acs.inorgchem.1c02252

Keywords: Chemical bonding, Electron delocalization, Predictive Chemistry, Real-space analysis

Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes

Authors: Juan Pablo Martínez, Miquel Solà, Albert Poater

Chemistry – A European Journal, 2021, 27, 72, 18074-18083

DOI: 10.1002/chem.202100840

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

Bent and Linear {CoNO}8 Entities: Structure and Bonding in a Prototypic Class of Nitrosyls

Authors: Jens Popp, Tobias Riggenmann, Daniel Schröder, Torsten Ampßler, Pedro Salvador, Peter Klüfers

Inorganic Chemistry, 2021, 60, 21, 15980-15996

DOI: 10.1021/acs.inorgchem.1c00998

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite

Authors: Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater

Journal of Colloid and Interface Science, 2021, 581, 939-953

DOI: 10.1016/j.jcis.2020.08.112

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry

2020

Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity

Authors: Albert Poater

The Journal of Physical Chemistry Letters, 2020, 11, 15, 6262-6265

DOI: 10.1021/acs.jpclett.0c01828

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

Predictable Selectivity in Remote C−H Oxidation of Steroids: Analysis of Substrate Binding Mode

Authors: Giorgio Olivo, Giorgio Capocasa, Barbara Ticconi, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas

Angewandte Chemie International Edition, 2020, 59, 31, 12703-12708

DOI: 10.1002/anie.202003078

Keywords: Catalysis, High-valent metal complexes, Oxidation, Predictive Chemistry, Supramolecular chemistry

MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition

Authors: Gerard Pareras, Davide Tiana, Albert Poater

Catalysts, 2020, 10, 6, 687

DOI: 10.3390/catal10060687

Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry

Investigation of Volatiles in Cork Samples Using Chromatographic Data and the Superposing Significant Interaction Rules (SSIR) Chemometric Tool

Authors: Emili Besalú, Chantal Prat, Enriqueta Anticó

Biomolecules, 2020, 10, 6, 896

DOI: 10.3390/biom10060896

Keywords: Computational chemistry, Predictive Chemistry

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

Authors: Miguel Ramos, Jordi Poater, Nery Villegas‐Escobar, Martí Gimferrer, Alejandro Toro‐Labbé, Luigi Cavallo, Albert Poater

European Journal of Inorganic Chemistry, 2020, 2020, 11-12, 1123-1134

DOI: 10.1002/ejic.201901220

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

2019

Computational Monitoring of Oxidation States in Olefin Metathesis

Authors: Martí Gimferrer, Pedro Salvador, Albert Poater

Organometallics, 2019, 38, 24, 4585-4592

DOI: 10.1021/acs.organomet.9b00591

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Towards the online computer-aided design of catalytic pockets

Authors: Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo

Nature Chemistry, 2019, 11, 10, 872-879

DOI: 10.1038/s41557-019-0319-5

Keywords: Catalysis, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

2018

Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods

Authors: Jesus Vicente De Julián-Ortiz, Lionello Pogliani, Emili Besalú

Applied Sciences, 2018, 8, 7, 1094

DOI: 10.3390/app8071094

Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Authors: Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt

ChemPhysChem, 2018, 19, 11, 1315-1330

DOI: 10.1002/cphc.201701363

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules

Authors: Jordi Poater, Martí Gimferrer, Albert Poater

Inorganic Chemistry, 2018, 57, 12, 6981-6990

DOI: 10.1021/acs.inorgchem.8b00670

Keywords: Confined space, Density Functional Theory, Nanocages, Predictive Chemistry, Supramolecular chemistry

The activity of indenylidene derivatives in olefin metathesis catalysts

Authors: Maria Voccia, Steven P Nolan, Luigi Cavallo, Albert Poater

Beilstein Journal of Organic Chemistry, 2018, 14, 2956-2963

DOI: 10.3762/bjoc.14.275

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Single‐Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3

Authors: Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean‐Marie Basset

Angewandte Chemie International Edition, 2018, 57, 48, 15812-15816

DOI: 10.1002/anie.201810409

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

Authors: Vijay Kumar, Mohit Chawla, Luigi Cavallo, Abdul Basit Wani, Anu Manhas, Sukhmanpreet Kaur, Albert Poater, Hemlata Chadar, Niraj Upadhyay

Inorganica Chimica Acta, 2018, 469, 379-386

DOI: 10.1016/j.ica.2017.08.064

Keywords: Molecular similarity, Predictive Chemistry

2017

Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application

Authors: Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean‐François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean‐Luc Renaud

ChemCatChem, 2017, 9, 23, 4410-4416

DOI: 10.1002/cctc.201701241

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

In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co

Authors: Jesús Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater

Catalysts, 2017, 7, 12, 389

DOI: 10.3390/catal7120389

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

« Previous 1 234 Next »