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Results: 353

Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
[], 2024, 160, ASAP-
DOI: 10.1063/5.0206187
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

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, [], ASAP-
DOI: 10.1021/acscentsci.4c00120
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy

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.4c00037
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Supramolecular chemistry

Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V _Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, [], ASAP-
DOI: 10.1039/D3CS00725A
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis

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, [], ASAP-
DOI: 10.1002/cbic.202400079
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

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, [], ASAP-
DOI: 10.1002/cbic.202400066
Keywords: 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, ASAP-
DOI: 10.1002/cbic.202300862
Keywords: Biomolecules and biomaterials, Computational chemistry, Excited states

C. Maurits de Roo, Andy Sardjan, Roy postmus, Marcel Swart, Ronald Hage, Wesley Richard Browne
Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation
ChemCatChem, 2024, [], ASAP-
DOI: 10.1002/cctc.202301594
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Michał Michalak, Paweł Czerwiński, Katarzyna Śniady-Maciążek, Szymon Musioł, Oksana Danylyuk, Michał Wierzbicki, Michele Tomasini, Albert Poater
Chiral NHC Ligands for Enantioselective Gold(I) Catalysis Under Aerobic Conditions: the Importance of Conformational Flexibility and Steric Hindrance of NHC Ligand on Reactivity
Chemistry A European J, 2024, [], ASAP-
DOI: 10.1002/chem.202303241
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin
From Stilbenes tocarbo ‐Stilbenes: an Encouraging Prospect
Chemistry A European J, 2024, 30, ASAP-
DOI: 10.1002/chem.202400451
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states