Publications

Advanced filters

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

Keyword: Filter by specific keyword

Clean Filters

2022

A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approach self‐consistent field canonic orbitals

Authors: Pedro Salvador, István Mayer

International Journal of Quantum Chemistry, 2022, 122, 8

DOI: 10.1002/qua.26777

Keywords: Ab initio theory, Chemical bonding

Molecular modelling aided catalyst design for PAO oils hydrofinishing

Authors: Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2022, 352, 118675

DOI: 10.1016/j.molliq.2022.118675

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO2 to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theoretical Study

Authors: Wuttichai Natongchai, Sergio Posada-Pérez, Chalida Phungpanya, Jesús Antonio Luque-Urrutia, Miquel Solà, Valerio D’Elia, Albert Poater

The Journal of Organic Chemistry, 2022, 87, 5, 2873-2886

DOI: 10.1021/acs.joc.1c02770

Keywords: Catalysis, Chemical bonding, Cycloaddition

Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C60

Authors: Simon Zank, Jesús M. Fernández‐García, Anton J. Stasyuk, Alexander A. Voityuk, Marcel Krug, Miquel Solà, Dirk M. Guldi, Nazario Martín

Angewandte Chemie International Edition, 2022, 61, 7

DOI: 10.1002/anie.202112834

Keywords: Chemical bonding, Electron and energy transfer, Excited states, Fullerenes, Supramolecular chemistry

Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study

Authors: Abdul Rajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, Jason J. Pajski, Vajiha, Gulshan Kumar, Ayesha Mateen, Albert Poater, Miquel Solà, Mohit Chawla, Luigi Cavallo

Journal of Molecular Liquids, 2022, 367, 120558

DOI: 10.1016/j.molliq.2022.120558

Keywords: Chemical bonding, Density Functional Theory

Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis

Authors: Edinson Medina, Christian Sandoval-Pauker, Pedro Salvador, Balazs Pinter

Inorganic Chemistry, 2022, 61, 47, 18923-18933

DOI: 10.1021/acs.inorgchem.2c02945

Keywords: Chemical bonding, Excited states, Real-space analysis

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Authors: Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2022, 87, 22, 15159-15165

DOI: 10.1021/acs.joc.2c01660

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules

Authors: Miquel Solà, F. Matthias Bickelhaupt

Journal of Chemical Education, 2022, 99, 10, 3497-3501

DOI: 10.1021/acs.jchemed.2c00523

Keywords: Aromaticity, Chemical bonding, Excited states

Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study

Authors: Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh‐Haghighi, Sergio Posada‐Pérez, Miquel Solà, Naeimeh Bahri‐Laleh, Albert Poater

Applied Organometallic Chemistry, 2022, 36, 10

DOI: 10.1002/aoc.6850

Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry

Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes

Authors: Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański

ChemPhysChem, 2022, 23, 2

DOI: 10.1002/cphc.202100741

Keywords: Catalysis, Chemical bonding, Excited states, Organometallics, Reaction mechanisms

Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index

Authors: Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head-Gordon

Journal of Chemical Theory and Computation, 2022, 18, 1, 309-322

DOI: 10.1021/acs.jctc.1c01011

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles

Authors: Md Bin Yeamin, Josep Duran, Sílvia Simon, Nikolaos V. Tzouras, Steven P. Nolan, Albert Poater

Molecular Catalysis, 2022, 518, 112090

DOI: 10.1016/j.mcat.2021.112090

Keywords: Catalysis, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes

Authors: Yago García-Rodeja, Ferran Feixas, Eduard Matito, Miquel Solà

Physical Chemistry Chemical Physics, 2022, 24, 48, 29333-29337

DOI: 10.1039/d2cp05221k

Keywords: Chemical bonding, Electron delocalization, Organometallics

Ni(i)–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization

Authors: Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater

Dalton Transactions, 2022, 51, 33, 12585-12595

DOI: 10.1039/d2dt01355j

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Path-dependency of energy decomposition analysis & the elusive nature of bonding

Authors: Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad

Physical Chemistry Chemical Physics, 2022, 24, 4, 2344-2348

DOI: 10.1039/d1cp04135e

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development

Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes

Authors: Gibu George, Anton J. Stasyuk, Miquel Solà

Dalton Transactions, 2022, 51, 1, 203-210

DOI: 10.1039/d1dt03577k

Keywords: Chemical bonding, Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Photovoltaic materials

The oxidation state in low-valent beryllium and magnesium compounds

Authors: Martí Gimferrer, Sergi Danés, Eva Vos, Cem B. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada

Chemical Science, 2022, 13, 22, 6583-6591

DOI: 10.1039/d2sc01401g

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

A predictive journey towards trans-thioamides/amides

Authors: Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater

Chemical Communications, 2022, 58, 71, 9950-9953

DOI: 10.1039/d2cc04228b

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

A predictive chemistry DFT study of N2O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds

Authors: Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater

Organic Chemistry Frontiers, 2022, 9, 16, 4347-4357

DOI: 10.1039/d2qo00589a

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

2021

Ruthenium‐Catalyzed Three‐Component Alkylation: A Tandem Approach to the Synthesis of Nonsymmetric N,N‐Dialkyl Acyl Hydrazides with Alcohols

Authors: Léo Bettoni, Nicolas Joly, Jean‐François Lohier, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Advanced Synthesis & Catalysis, 2021, 363, 16, 4009-4017

DOI: 10.1002/adsc.202100554

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

« Previous 1...4 567 8...11 Next »