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Results: 10

Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Kluefers
Not Guilty on Every Count: the ‘Non‐Innocent’ Nitrosyl Ligand in the Framework of IUPAC’s Oxidation‐State Formalism
Angew. Chem. Int. Ed., 2020, 59, 12381-12386
DOI: 10.1002/anie.202003122
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy

Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60
Chem, 2020, 6, 169-186
DOI: 10.1016/j.chempr.2019.10.010
OpenAccess: –
Keywords: Confined space, Fullerenes, Nanocages, Spectroscopy, Supramolecular chemistry

Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
Computatuonal NMR spectra of o-benzyne and stable guests and their hemicarceplexes
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756
OpenAccess: –
Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, 60, 1004-1018
DOI: 10.1002/ijch.201900161
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable Catalysis

Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O₂ at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756
OpenAccess: –
Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy, Homogeneous catalysis

Maria A. Trachsel, Susan Blaser, Simon Lobsiger, Luca Siffert, Hans-Martin Frey, Lluís Blancafort, Samuel Leutwyler
Locating Cytosine Conical Intersections by Laser Experiments andAb Initio Calculations
J. Phys. Chem. Lett., 2020, 11, 3203-3210
DOI: 10.1021/acs.jpclett.0c00779
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin
Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
J. Phys. Chem. Lett., 2020, 11, 5920-5925
DOI: 10.1021/acs.jpclett.0c01438
OpenAccess: –
Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291B
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Iker Lamas, Raúl Montero, Virginia Martínez-Martínez, Asier Longarte, Lluís Blancafort
An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles
Phys. Chem. Chem. Phys., 2020, 22, 18639-18645
DOI: 10.1039/D0CP02635B
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Miroslav Medved’, Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Phys. Chem. Chem. Phys. , 2020, 22, 4225-4234
DOI: 10.1039/c9cp06620a
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy