Publications

More filters

Results: 377

Xueqing Wang, Lilia Kinziabulatova, Marco Bortoli, Anju Manickoth, Marisa A. Barilla, Haiyan Huang, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb
Indole-5,6-quinones display hallmark properties of eumelanin
Nat. Chem., 2023, 15, 787-793
DOI: 10.1038/s41557-023-01175-4
OpenAccess: –
Keywords: Computational chemistry

Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó
Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand
Org. Lett., 2023, 25, 3190-3194
DOI: 10.1021/acs.orglett.3c00463
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Alex Iglesias-Reguant, Heribert Reis, Miroslav Medveď, Josep M. Luis, Robert Zaleśny
A new computational tool for interpreting the infrared spectra of molecular complexes
Phys. Chem. Chem. Phys., 2023, 25, 11658-11664
DOI: 10.1039/D2CP03562F
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Method development, Non-covalent interactions, Spectroscopy

Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved’, Borys Ośmiałowski, Robert Zaleśny, Josep M. Luis
Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes
Phys. Chem. Chem. Phys., 2023, 25, 20173-20177
DOI: 10.1039/D3CP02412A
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Method development, Spectroscopy

Abhishek Kumar, Preeti Karmakar, Rudraditya Sarkar, TammineniRajagopala Rao
Photodetachment band of the fluorenyl anion: a theoretical rationalization
Phys. Chem. Chem. Phys., 2023, 25, 20668-20679
DOI: 10.1039/D3CP01031G
OpenAccess: –
Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

A. J. Stasyuk
Photoinduced electron transfer in [10]CPP⊃C60 oligomers with stable and well-defined supramolecular structures
Phys. Chem. Chem. Phys., 2023, 25, 21297-21306
DOI: 10.1039/D3CP02233A
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

EleanorK. Ashworth, Min-Hsien Kao, CateS. Anstöter, Gerard Riesco-Llach, Lluís Blancafort, KyrilM. Solntsev, StephenR. Meech, JanR.R. Verlet, JamesN. Bull
Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution
Phys. Chem. Chem. Phys., 2023, 25, 23626-23636
DOI: 10.1039/D3CP03250G
OpenAccess: –
Keywords: Biomolecules and biomaterials, Computational chemistry, Spectroscopy

Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis, Robert Zaleśny
Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
Phys. Chem. Chem. Phys., 2023, 25, 30193-30197
DOI: 10.1039/D3CP04276F
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872H
OpenAccess: –
Keywords: Computational chemistry, Confined space, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Miquel Solà, Albert Poater
2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction
Phys. Chem. Chem. Phys., 2023, 25, 8574-8582
DOI: 10.1039/D3CP00392B
OpenAccess: Link
Keywords: Computational chemistry, Reaction mechanisms, Sustainable Catalysis