Results: 340
Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, 13, 6583-6591
DOI: 10.1039/D2SC01401GKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis
Daniel Bosch, Jun Wang, Lluís Blancafort
Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers
Chem. Sci., 2022, 13, 8942-8946
DOI: 10.1039/D2SC02461FKeywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin
Francis Bru, Mathieu Lesieur, Albert Poater, Alexandra Slawin, Luigi Cavallo, Catherine Cazin
A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)] (NHC = N‐Heterocyclic Carbene)
Chemistry A European J, 2022, 28, e202201917
DOI: 10.1002/chem.202201917Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms
Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov
The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene
Chemistry A European J, 2022, 28, e202202799
DOI: 10.1002/chem.202202799Keywords: Computational chemistry, Organometallics, Reaction mechanisms
Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355jKeywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics
Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Front. Chem., 2022, 9, 801426
DOI: 10.3389/fchem.2021.801426Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry
Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
Front. Mol. Biosci., 2022, 9, 922361
DOI: 10.3389/fmolb.2022.922361Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms
Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu
Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity
J. Am. Chem. Soc., 2022, 144, 13344-13355
DOI: 10.1021/jacs.2c04937Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins
Jordi Soler, Sebastian Gergel, Cindy Klaus, StephanC. Hammer, Marc Garcia-Borràs
Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species
J. Am. Chem. Soc., 2022, 144, 15954-15968
DOI: 10.1021/jacs.2c02567Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins
Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, DavidD. Hebert, YiLin Qiu, Sidney Eichelberger, MaximeA. Siegler, Marcel Swart, MichaelP. Hendrich, Isaac Garcia-Bosch
A 4H+ /4e– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex
J. Am. Chem. Soc., 2022, 144, 16905-16915
DOI: 10.1021/jacs.2c05454Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Homogeneous catalysis