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2022

Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors

Authors: Sandra Codony, José M. Entrena, Carla Calvó-Tusell, Beatrice Jora, Rafael González-Cano, Sílvia Osuna, Rubén Corpas, Christophe Morisseau, Belén Pérez, Marta Barniol-Xicota, Christian Griñán-Ferré, Concepción Pérez, María Isabel Rodríguez-Franco, Antón L. Martínez, M. Isabel Loza, Mercè Pallàs, Steven H. L. Verhelst, Coral Sanfeliu, Ferran Feixas, Bruce D. Hammock, José Brea, Enrique J. Cobos, Santiago Vázquez

Journal of Medicinal Chemistry, 2022, 65, 20, 13660-13680

DOI: 10.1021/acs.jmedchem.2c00515

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

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

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

Authors: Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny

Frontiers in Chemistry, 2022, 9

DOI: 10.3389/fchem.2021.801426

Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

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

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

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

Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step

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

Organic & Biomolecular Chemistry, 2022, 20, 47, 9330-9336

DOI: 10.1039/d2ob01587k

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

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

Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers

Authors: Daniel Bosch, Jun Wang, Lluís Blancafort

Chemical Science, 2022, 13, 31, 8942-8946

DOI: 10.1039/d2sc02461f

Keywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin

2021

Action spectroscopy of the isolated red Kaede fluorescent protein chromophore

Authors: Neville J. A. Coughlan, Mark H. Stockett, Christina Kjær, Eleanor K. Ashworth, Philip C. Bulman Page, Stephen R. Meech, Steen Brøndsted Nielsen, Lluís Blancafort, W. Scott Hopkins, James N. Bull

The Journal of Chemical Physics, 2021, 155, 12

DOI: 10.1063/5.0063258

Keywords: Computational chemistry, Excited states, Spectroscopy

Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction

Authors: Massimo C. D'Alterio, Èric Casals‐Cruañas, Nikolaos V. Tzouras, Giovanni Talarico, Steven P. Nolan, Albert Poater

Chemistry – A European Journal, 2021, 27, 54, 13481-13493

DOI: 10.1002/chem.202101880

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Exploring the potential of group III salen complexes for the conversion of CO2 under ambient conditions

Authors: Vatcharaporn Aomchad, Silvano Del Gobbo, Prapussorn Yingcharoen, Albert Poater, Valerio D’Elia

Catalysis Today, 2021, 375, 324-334

DOI: 10.1016/j.cattod.2020.01.021

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

Stability and Optical Absorption of a Comprehensive Virtual Library of Minimal Eumelanin Oligomer Models**

Authors: Jun Wang, Lluís Blancafort

Angewandte Chemie International Edition, 2021, 60, 34, 18800-18809

DOI: 10.1002/anie.202106289

Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

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

Rapid Activation of Diazirine Biomaterials with the Blue Light Photocatalyst

Authors: Ivan Djordjevic, Gautama Wicaksono, Ivan Šolić, Juhi Singh, Tanvi Sushil Kaku, Sierin Lim, Elwin Wei Jian Ang, Lluís Blancafort, Terry W. J. Steele

ACS Applied Materials & Interfaces, 2021, 13, 31, 36839-36848

DOI: 10.1021/acsami.1c08581

Keywords: Computational chemistry, Excited states, Photochemistry

Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates

Authors: Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart, Kallol Ray

Zeitschrift für anorganische und allgemeine Chemie, 2021, 647, 14, 1495-1502

DOI: 10.1002/zaac.202100092

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

SBMOpenMM: A Builder of Structure-Based Models for OpenMM

Authors: Martin Floor, Kengjie Li, Miquel Estévez-Gay, Luis Agulló, Pau Marc Muñoz-Torres, Jenn K. Hwang, Sílvia Osuna, Jordi Villà-Freixa

Journal of Chemical Information and Modeling, 2021, 61, 7, 3166-3171

DOI: 10.1021/acs.jcim.1c00122

Keywords: Computational chemistry, Enzyme design, Molecular Dynamics simulations

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