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Results: 1753

Qin Zhu, Shuwen Chen, Dandan Chen, Lu Lin, Kui Xiao, Liang Zhao, Miquel Solà, Jun Zhu
The application of aromaticity and antiaromaticity to reaction mechanisms
Fundamental Research, 2023, [], ASAP-
DOI: 10.1016/j.fmre.2023.04.004
Keywords: Aromaticity, Cycloaddition, Fullerenes, Reaction mechanisms

Ramon Carbó-Dorca
On the Geometrical Structure of Natural Numbers
GJSFR, 2023, [], 15-38
DOI: 10.34257/LJRSVOL23IS6PG15
Keywords: Molecular similarity

Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia
Cycloaddition of CO2 to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media
Green Chem., 2023, 25, 4336-4349
DOI: 10.1039/D2GC04589C
Keywords: Chemical bonding, Homogeneous catalysis, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO2 /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions
Inorganica Chimica Acta, 2023, [], 121844-
DOI: 10.1016/j.ica.2023.121844
Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

JesúsAntonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater
Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling
Inorganics, 2023, 11, 88-
DOI: 10.3390/inorganics11020088
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Rubén Álvarez-Yebra, Ricard López-Coll, Núria Clos-Garrido, David Lozano, Agustí Lledó
Calix[5]arene Self-Folding Cavitands: a New Family of Bio‐Inspired Receptors with Enhanced Induced Fit Behavior
Israel Journal of Chemistry, 2023, [], e202300077
DOI: 10.1002/ijch.202300077
Keywords: Confined space, Molecular Dynamics interactions, Non-covalent interactions, Supramolecular chemistry

Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation ofP by fullerenes
J Comput Chem, 2023, 44, 268-277
DOI: 10.1002/jcc.26884
Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2023, 44, 307-318
DOI: 10.1002/jcc.26894
Keywords: Computational chemistry, Method development

Debraj Nath, Ramon Carbó-Dorca
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well
J Math Chem, 2023, 61, 1383-1402
DOI: 10.1007/s10910-023-01460-0
Keywords: Molecular similarity

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