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Results: 1883

Arnau Call, Andrea Palone, JordanP. Liles, Natalie P. Romer, Jacquelyne A. Read, JosepM. Luis, Matthew S. Sigman, Massimo Bietti, Miquel Costas
Understanding Catalytic Enantioselective C–H Bond Oxidation at Nonactivated Methylenes Through Predictive Statistical Modeling Analysis
ACS Catal., 2025, 15, 2110-2123
DOI: 10.1021/acscatal.4c05659
OpenAccess: Link
Keywords: Homogeneous catalysis, Oxidation, Predictive Chemistry, Reaction mechanisms, Regioselectivite functionalization

Jiacheng Li, Cristina Duran, Balázs Pogrányi, Katy A.S. Cornish, Jared Cartwright, Sílvia Osuna, William P. Unsworth, Gideon Grogan
Divergent Oxidation Reactions ofE ‐ andZ ‐Allylic Primary Alcohols by an Unspecific Peroxygenase
Angew Chem Int Ed, 2025, [], ASAP-
DOI: 10.1002/anie.202422241
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, [], ASAP-
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms

Zhen Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, SadeedBin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva, Luigi Cavallo
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
Cell Reports Physical Science, 2025, 6, 102348-
DOI: 10.1016/j.xcrp.2024.102348
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Machine learning, Predictive Chemistry

Hugo Marchi Luciano, Agustí Lledó
Chiral synthetic hosts for efficient enantioselective molecular recognition. Design principles and synthetic aspects
Chem. Commun., 2025, [], ASAP-
DOI: 10.1039/d4cc06107a
OpenAccess: –
Keywords: Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry

Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla Quintana, AntonJ Stasyuk, Yoko Yamakoshi, Miquel Solà
Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC05428H
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, MarisaA. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb
An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/D4SC08610D
OpenAccess: Link
Keywords: Computational chemistry, Spectroscopy

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, ASAP-
DOI: 10.1002/chem.202403747
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

Omkar Charapale, Jordi Poater, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Diels–Alder Cycloaddition of Cyclopentadiene to C₆₀ and Si₆₀ and Their Endohedral Li⁺ Counterparts
J. Phys. Chem. A, 2025, 129, 1386-1395
DOI: 10.1021/acs.jpca.4c08287
OpenAccess: Link
Keywords: Cycloaddition, Reaction mechanisms, Regioselectivite functionalization