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Results: 11

Christian Curado-Carballada, Ferran Feixas, Javier Iglesias-Fernández, Sílvia Osuna
Hidden Conformations inAspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency
Angew. Chem. Int. Ed., 2019, 58, 3097-3101
DOI: 10.1002/anie.201812532
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design

Cristina García-Simón, Alba Monferrer, Marc Garcia-Borràs, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Size-selective encapsulation of C60 and C60 -derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule
Chem. Commun., 2019, 55, 798-801
DOI: 10.1039/C8CC07886F
Keywords: Confined space, Fullerenes, Nanocages, Supramolecular chemistry

David Lozano, Rubén Álvarez-Yebra, Ricard López-Coll, Agustí Lledó
A flexible self-folding receptor for coronene
Chem. Sci., 2019, [], ASAP-
DOI: 10.1039/C9SC03158H
Keywords: Aromaticity, Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Civan Avci, Amirali Yazdi, Màrius Tarrés, Elise Bernoud, Neus G. Bastús, Victor Puntes, Inhar Imaz, Xavi Ribas, Daniel Maspoch
Sequential Deconstruction–Reconstruction of Metal–Organic Frameworks: An Alternative Strategy for Synthesizing (Multi)-Layered ZIF Composites
ACS Appl. Mater. Interfaces, 2018, 10, 23952-23960
DOI: 10.1021/acsami.8b05098
Keywords: Confined space, Supramolecular chemistry

Diego Vidal, Miquel Costas, Agustí Lledó
A Deep Cavitand Receptor Functionalized with Fe(II) and Mn(II) Aminopyridine Complexes for Bioinspired Oxidation Catalysis
ACS Catal., 2018, 8, 3667–3672
DOI: 10.1021/acscatal.7b04426
Keywords: Catalysis, Confined space, High-valent metal complexes, Oxidation, Supramolecular chemistry

Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort
A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple
Chem. Sci., 2018, 9, 1803-1812
DOI: 10.1039/c7sc04091a
Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

Jordi Poater, Martí Gimferrer, Albert Poater
Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules
Inorg. Chem., 2018, 57, 6981-6990
DOI: 10.1021/acs.inorgchem.8b00670
Keywords: Confined space, Density Functional Theory, Predictive Chemistry, Supramolecular chemistry, Nanocages

Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987F
Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes

M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, M. Via-Nadal, Mario Piris, Eduard Matito
Comprehensive benchmarking of density matrix functional approximations
Phys. Chem. Chem. Phys., 2017, 19, 24029
DOI: 10.1039/C7CP03349D
Keywords: Ab initio theory, Computational chemistry, Confined space, Electron delocalization, Method development

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259K
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

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