Results: 374
Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. HessamM. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy
ACS Cent. Sci., 2024, 10, 1054-1064
DOI: 10.1021/acscentsci.4c00120Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy
Keren Iudanov, NoyBracha Nechmad, Albert Poater, N.Gabriel Lemcoff
Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled
Angew Chem Int Ed, 2024, [], ASAP-
DOI: 10.1002/anie.202412430Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms
Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri‐Laleh, Albert Poater
Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants
Applied Organom Chemis, 2024, [], ASAP-
DOI: 10.1002/aoc.7730Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms
Mostafa Ahmadi, Gerard Pareras, MdBin Yeamin, Katrin Amann-Winkel, Albert Rimola, Albert Poater, Sebastian Seiffert
Coordination Geometry and Mineralization in Self-Healing Mussel-Inspired Hydrogels
Chem. Mater., 2024, 36, 3345-3358
DOI: 10.1021/acs.chemmater.4c00037Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Supramolecular chemistry
Jonathan Trouvé, Vanessa Delahaye, Michele Tomasini, Purushothaman Rajeshwaran, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Repurposing a supramolecular iridium catalystvia secondary Zn—O=C weak interactions between the ligand and substrate leads toortho -selective C(sp2 )–H borylation of benzamides with unusual kinetics
Chem. Sci., 2024, 15, 11794-11806
DOI: 10.1039/D4SC01515KKeywords: Chemical bonding, Computational chemistry, Enzyme design, Organometallics, Sustainable Catalysis
Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak, Albert Poater
Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines
Chem. Sci., 2024, 15, 13405-13414
DOI: 10.1039/D4SC03873HKeywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics
Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, 53, 853-882
DOI: 10.1039/D3CS00725AKeywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis
Jordi Soler, Sebastian Gergel, StephanC Hammer, Marc Garcia-Borràs
Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s
ChemBioChem, 2024, 25, e202400066
DOI: 10.1002/cbic.202400066Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Kai H. Schülke, Jana S. Fröse, Alina Klein, Marc Garcia-Borràs, Stephan C. Hammer
Efficient Transferase Engineering for SAM Analog Synthesis from Iodoalkanes
ChemBioChem, 2024, 25, e202400079
DOI: 10.1002/cbic.202400079Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Mario Saletti, Marco Paolino, Jacopo Venditti, Claudia Bonechi, Germano Giuliani, Stefania Lamponi, Giusy Tassone, Antonella Boccia, Chiara Botta, Lluís Blancafort, Federica Poggialini, Chiara Vagaggini, Andrea Cappelli
A Facile Access to Green Fluorescent Albumin Derivatives
ChemBioChem, 2024, 25, e262023008
DOI: 10.1002/cbic.202300862Keywords: Biomolecules and biomaterials, Computational chemistry, Excited states