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Results: 1788

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

Debraj Nath, Ramon Carbó-Dorca
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials
J Math Chem, 2023, 61, 435-454
DOI: 10.1007/s10910-022-01414-y
Keywords: Molecular similarity

Alla P. Toropova, Andrey A. Toropov, Ivan Raska, Maria Raskova, Ramon Carbó-Dorca
The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments
J Math Chem, 2023, [], ASAP-
DOI: 10.1007/s10910-023-01517-0
Keywords: Molecular similarity

Henrik Ottosson, Bo Durbeej, Miquel Solà
Excited‐state aromaticity and antiaromaticity special issue
J of Physical Organic Chem, 2023, 36, e4468
DOI: 10.1002/poc.4468
Keywords: Aromaticity, Excited states

Fangxiang Sun, Shuaimin Tan, Hou-Ji Cao, Chang-sheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan
Facile Construction of New Hybrid Conjugation via Boron Cage Extension
J. Am. Chem. Soc, 2023, 145, 3577-3587
DOI: 10.1021/jacs.2c12526
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Electron delocalization

Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A. Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
J. Am. Chem. Soc., 2023, 145, 10604-10621
DOI: 10.1021/jacs.3c00489
Keywords: Chemical bonding, High-valent metal complexes, Real-space analysis, Spectroscopy

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