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Results: 1926

Slađana Đorđević, Jordi Poater, Miquel Solà, Slavko Radenković
Oxidation-induced double aromaticity in periodo-polycyclic hydrocarbons
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC08696A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Oxidation

Anjana Rajeev, Sethuraman Muthuramalingam, VisvesvararPitchai Murugan, Miquel Costas, Prabha Vadivelu, Muniyandi Sankaralingam
Unveiling the Catalytic Activity of Nickel(II) Complexes of Pentadentate Ligands in Aromatic Oxidations
ChemCatChem, 2025, 17, e202401645
DOI: 10.1002/cctc.202401645
OpenAccess: –
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis

Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna
Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility
Chemistry A European J, 2025, 31, e202403747
DOI: 10.1002/chem.202403747
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Esther Pruna Cortada, Sílvia Osuna
Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design
Comptes Rendus. Chimie, 2025, 28, 383-395
DOI: 10.5802/crchim.389
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater
Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT
Dalton Trans., 2025, 54, 1655-1664
DOI: 10.1039/D4DT03182B
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, JuanV. Alegre-Requena, Miquel Solà, Valerio D’Elia, Albert Poater
Systematic investigation of the role of the epoxides as substrates for CO₂ capture in the cycloaddition reaction catalysed by ascorbic acid
Ind. Chem. Mater., 2025, [], ASAP-
DOI: 10.1039/D5IM00037H
OpenAccess: Link
Keywords: Cycloaddition, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Juan Chen, AndyS. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne
Generation of [(N4Py)Fe(IV)═O]²⁺ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]⁺
Inorg. Chem., 2025, 64, 9408-9417
DOI: 10.1021/acs.inorgchem.4c05172
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Gerrit-Jan Linker, Marcel Swart, PietTh. van Duijnen
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
Int J of Quantum Chemistry, 2025, 125, e70032
DOI: 10.1002/qua.70032
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

Sergei F. Vyboishchikov
Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents
J Comput Chem, 2025, 46, e70104
DOI: 10.1002/jcc.70104
OpenAccess: –
Keywords: Machine learning, Method development

Pengfei Chen, Yafei Li, Jing Ma, Jun Zhu, Jin Xie, Miquel Solà, Congqing Zhu, Qin Zhu
Neutral All-Metal σ-Aromaticity in a Rhombic Cluster
J. Am. Chem. Soc., 2025, 147, 14769-14776
DOI: 10.1021/jacs.5c03828
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics