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2022

Visible-light-driven reduction of CO2 to CO in fully aqueous media using a water-soluble cobalt porphyrin

Authors: Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai

Sustainable Energy & Fuels, 2022, 6, 9, 2160-2164

DOI: 10.1039/d2se00291d

Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy

2021

Action spectroscopy of the isolated red Kaede fluorescent protein chromophore

Authors: Neville J. A. Coughlan, Mark H. Stockett, Christina Kjær, Eleanor K. Ashworth, Philip C. Bulman Page, Stephen R. Meech, Steen Brøndsted Nielsen, Lluís Blancafort, W. Scott Hopkins, James N. Bull

The Journal of Chemical Physics, 2021, 155, 12

DOI: 10.1063/5.0063258

Keywords: Computational chemistry, Excited states, Spectroscopy

Stability and Optical Absorption of a Comprehensive Virtual Library of Minimal Eumelanin Oligomer Models**

Authors: Jun Wang, Lluís Blancafort

Angewandte Chemie International Edition, 2021, 60, 34, 18800-18809

DOI: 10.1002/anie.202106289

Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates

Authors: Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart, Kallol Ray

Zeitschrift für anorganische und allgemeine Chemie, 2021, 647, 14, 1495-1502

DOI: 10.1002/zaac.202100092

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions

Authors: Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt, Kallol Ray

Angewandte Chemie International Edition, 2021, 60, 12, 6752-6756

DOI: 10.1002/anie.202015896

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Spectroscopy

Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets

Authors: Gerard Comas-Vilà, Pedro Salvador

Journal of Chemical Theory and Computation, 2021, 17, 12, 7724-7731

DOI: 10.1021/acs.jctc.1c00722

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny

Journal of Materials Chemistry C, 2021, 9, 19, 6225-6233

DOI: 10.1039/d1tc00062d

Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

2020

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

Authors: 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

The Journal of Physical Chemistry Letters, 2020, 11, 15, 5920-5925

DOI: 10.1021/acs.jpclett.0c01438

Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Not Guilty on Every Count: The “Non‐Innocent” Nitrosyl Ligand in the Framework of IUPAC′s Oxidation‐State Formalism

Authors: Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Klüfers

Angewandte Chemie International Edition, 2020, 59, 30, 12381-12386

DOI: 10.1002/anie.202003122

Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy

Locating Cytosine Conical Intersections by Laser Experiments andAb InitioCalculations

Authors: Maria A. Trachsel, Susan Blaser, Simon Lobsiger, Luca Siffert, Hans-Martin Frey, Lluís Blancafort, Samuel Leutwyler

The Journal of Physical Chemistry Letters, 2020, 11, 9, 3203-3210

DOI: 10.1021/acs.jpclett.0c00779

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center

Authors: 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

Journal of the American Chemical Society, 2020, 142, 13, 5924-5928

DOI: 10.1021/jacs.9b13756

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Oxidation, Spectroscopy

Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes

Authors: Abril C. Castro, Adrian Romero‐Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart

Chemistry – A European Journal, 2020, 26, 12, 2626-2634

DOI: 10.1002/chem.201904756

Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates

Authors: Valeria Dantignana, Anna Company, Miquel Costas

Israel Journal of Chemistry, 2020, 60, 10-11, 1004-1018

DOI: 10.1002/ijch.201900161

Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable catalysis

Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60

Authors: 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

Chem, 2020, 6, 1, 169-186

DOI: 10.1016/j.chempr.2019.10.010

Keywords: Confined space, Fullerenes, Nanocages, Spectroscopy, Supramolecular chemistry

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

Authors: Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis

Physical Chemistry Chemical Physics, 2020, 22, 21, 11871-11880

DOI: 10.1039/d0cp01291b

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Authors: Miroslav Medved', Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2020, 22, 7, 4225-4234

DOI: 10.1039/c9cp06620a

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles

Authors: Iker Lamas, Raúl Montero, Virginia Martínez-Martínez, Asier Longarte, Lluís Blancafort

Physical Chemistry Chemical Physics, 2020, 22, 33, 18639-18645

DOI: 10.1039/d0cp02635b

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

2019

Spectroscopic and Reactivity Comparisons between Nonheme Oxoiron(IV) and Oxoiron(V) Species Bearing the Same Ancillary Ligand

Authors: Valeria Dantignana, Joan Serrano-Plana, Apparao Draksharapu, Carla Magallón, Saikat Banerjee, Ruixi Fan, Ilaria Gamba, Yisong Guo, Lawrence Que, Miquel Costas, Anna Company

Journal of the American Chemical Society, 2019, 141, 38, 15078-15091

DOI: 10.1021/jacs.9b05758

Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy

Computational Photochemistry

Authors: Denis Jacquemin, Lluís Blancafort, Young Min Rhee

ChemPhotoChem, 2019, 3, 9, 664-665

DOI: 10.1002/cptc.201900204

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Martin Srnec, Mònica Rodríguez, Miquel Costas, Jana Roithová

Angewandte Chemie International Edition, 2019, 58, 28, 9619-9624

DOI: 10.1002/anie.201904546

Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spectroscopy

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