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Results: 64

Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai
Visible-light-driven reduction of CO₂ to CO in fully aqueous media using a water-soluble cobalt porphyrin
Sustainable Energy Fuels, 2022, 6, 2160-2164
DOI: 10.1039/D2SE00291D
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy

Lluís Blancafort, Jun Wang
Stability and optical absorption of a comprehensive virtual library of minimal eumelanin oligomer models
Angew. Chem. Int. Ed., 2021, 60, 18800-18809
DOI: 10.1002/anie.202106289
Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

Kallol Ray, Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt
A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C‐H bond Oxidation Reactions
Angew. Chem. Int. Ed., 2021, 60, 6752-6756
DOI: 10.1002/anie.202015896
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

Alexander Brinkmeier, KristianE. Dalle, Lorenzo D’Amore, RolandA. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer
Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
J. Am. Chem. Soc., 2021, 143, 17751-17760
DOI: 10.1021/jacs.1c08645
Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Oxidation, Spectroscopy

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
Action spectroscopy of the isolated red Kaede fluorescent protein chromophore
J. Chem. Phys., 2021, 155, 124304-
DOI: 10.1063/5.0063258
Keywords: Computational chemistry, Excited states, Spectroscopy

Gerard Comas-Vilà, Pedro Salvador
Accurate⁵⁷ Fe Mössbauer Parameters from General Gaussian Basis Sets
J. Chem. Theory Comput., 2021, 17, 7724-7731
DOI: 10.1021/acs.jctc.1c00722
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny
Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center
J. Mater. Chem. C, 2021, 9, 6225-6233
DOI: 10.1039/D1TC00062D
Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Kallol Ray, Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart
Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates
Z. Anorg. Allg. Chem., 2021, 647, 1495-1502
DOI: 10.1002/zaac.202100092
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

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