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Theoretical X‐ray spectroscopy of transition metal compounds

Wiley interdisciplinary reviews. Computational molecular science, 2020-01, Vol.10 (1), p.e1433-n/a

2020

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2p x-ray absorption spectroscopy of 3d transition metal systems

Journal of electron spectroscopy and related phenomena, 2021-05, Vol.249, p.147061, Article 147061

2021

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Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Chemical science (Cambridge), 2023-02, Vol.14 (6), p.1491-152

2023

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Quasi-classical approaches to vibronic spectra revisited

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102337-102337

2018

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Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

The Journal of chemical physics, 2015-08, Vol.143 (7), p.074104-074104

2015

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Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X‑ray Spectroscopic Study

The journal of physical chemistry. B, 2014-02, Vol.118 (6), p.1555-1563

2014

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Unraveling the Electronic Structure of Photocatalytic Manganese Complexes by L‑Edge X‑ray Spectroscopy

Journal of physical chemistry. C, 2015-08, Vol.119 (33), p.19192-19200

2015

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Joint Analysis of Radiative and Non-Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions

Scientific reports, 2016-04, Vol.6 (1), p.24659-24659, Article 24659

2016

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Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex

Angewandte Chemie (International ed.), 2013-09, Vol.52 (37), p.9841-9844

International ed. in English, 2013

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Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (22), p.14248-14255

2017

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Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X‑ray Spectroscopies and ab Initio Calculations

The journal of physical chemistry. B, 2013-10, Vol.117 (41), p.12613-12618

2013

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Electron- and Energy-Transfer Processes in a Photocatalytic System Based on an Ir(III)-Photosensitizer and an Iron Catalyst

The journal of physical chemistry letters, 2014-04, Vol.5 (8), p.1355-1360

2014

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RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.46-58

2022

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Multi-reference protocol for (auto)ionization spectra: Application to molecules

The Journal of chemical physics, 2020-02, Vol.152 (7), p.074108-074108

2020

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Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates

Structural dynamics (Melville, N.Y.), 2016-11, Vol.3 (6), p.062601-062601

2016

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Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling” [J. Chem. Phys. 143, 074104 (2015)]

The Journal of chemical physics, 2016-08, Vol.145 (8), p.089901-089901

2016

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Probing the molecular structure of aqueous triiodide via X-ray photoelectron spectroscopy and correlated electron phenomena

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (25), p.15540-15555

2022

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Effect of chemical structure on the ultrafast spin dynamics in core-excited states

The Journal of chemical physics, 2020-07, Vol.153 (4), p.44304-044304

2020

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Ultrafast Spin Crossover in [FeII(bpy)3]2+: Revealing Two Competing Mechanisms by Extreme Ultraviolet Photoemission Spectroscopy

Chemphyschem, 2017-03, Vol.18 (5), p.465-469

2017

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Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

Journal of chemical theory and computation, 2022-07, Vol.18 (7), p.4387-4407

2022

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State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations

Physical review letters, 2013-08, Vol.111 (8), p.083002-083002, Article 083002

2013

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Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1700-1709

2015

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Valence and Core Photoelectron Spectra of Aqueous I3- from Multi-Reference Quantum Chemistry

Molecules (Basel, Switzerland), 2023-07, Vol.28 (14), p.5319

2023

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A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Journal of chemical theory and computation, 2023-05, Vol.19 (10), p.2918-2928

2023

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Theoretical X‐ray spectroscopy of transition metal compounds

2p x-ray absorption spectroscopy of 3d transition metal systems

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Quasi-classical approaches to vibronic spectra revisited

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X‑ray Spectroscopic Study

Unraveling the Electronic Structure of Photocatalytic Manganese Complexes by L‑Edge X‑ray Spectroscopy

Joint Analysis of Radiative and Non-Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions

Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex

Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy

Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X‑ray Spectroscopies and ab Initio Calculations

Electron- and Energy-Transfer Processes in a Photocatalytic System Based on an Ir(III)-Photosensitizer and an Iron Catalyst

RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules

Multi-reference protocol for (auto)ionization spectra: Application to molecules

Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates

Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators

Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling” [J. Chem. Phys. 143, 074104 (2015)]

Probing the molecular structure of aqueous triiodide via X-ray photoelectron spectroscopy and correlated electron phenomena

Effect of chemical structure on the ultrafast spin dynamics in core-excited states

Ultrafast Spin Crossover in [FeII(bpy)3]2+: Revealing Two Competing Mechanisms by Extreme Ultraviolet Photoemission Spectroscopy

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations

Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems

Valence and Core Photoelectron Spectra of Aqueous I3- from Multi-Reference Quantum Chemistry

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

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