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Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3‐edge Puzzle

Chemistry : a European journal, 2021-05, Vol.27 (25), p.7239-7251

2021

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Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States

Chemistry : a European journal, 2020-02, Vol.26 (8), p.1776-1788

2020

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Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure

Chemical science (Cambridge), 2022-03, Vol.13 (11), p.3194-3207

2022

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X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

Dalton transactions : an international journal of inorganic chemistry, 2022-02, Vol.51 (5), p.1754-1764

2022

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Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3‐edge Puzzle

Chemistry : a European journal, 2021-05, Vol.27 (25), p.7188-7188

2021

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The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.6844-6861

2024

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Homoleptic Aryl Complexes of Uranium (IV)

Angewandte Chemie (International ed.), 2019-07, Vol.58 (30), p.10266-10270

International ed. in English, 2019

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Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds

Journal of computational chemistry, 2020-09, Vol.41 (23), p.2055-2065

2020

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Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (10), p.5586-5597

2019

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The Exceptional Diversity of Homoleptic Uranium–Methyl Complexes

Angewandte Chemie (International ed.), 2020-08, Vol.59 (32), p.13586-13590

International ed. in English, 2020

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Scrutinizing "Invisible" astatine: A challenge for modern density functionals

Journal of computational chemistry, 2016-06, Vol.37 (15), p.1345-1354

2016

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A diuranium carbide cluster stabilized inside a C80 fullerene cage

Nature communications, 2018-07, Vol.9 (1), p.1-8, Article 2753

2018

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A charged diatomic triple-bonded U≡N species trapped in C82 fullerene cages

Nature communications, 2022-11, Vol.13 (1), p.7192-7192, Article 7192

2022

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Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift

Nature communications, 2021-03, Vol.12 (1), p.1713-1713, Article 1713

2021

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Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores

Journal of the American Chemical Society, 2018-04, Vol.140 (13), p.4588-4595

2018

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Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2− over At− in Basic Conditions

Chemistry : a European journal, 2016-02, Vol.22 (9), p.2964-2971

2016

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Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials

Nature communications, 2023-05, Vol.14 (1), p.3134-3134

2023

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The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology

Journal of computational chemistry, 2017-12, Vol.38 (32), p.2753-2762

2017

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The Heaviest Possible Ternary Trihalogen Species, IAtBr−, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations

Angewandte Chemie (International ed.), 2016-12, Vol.55 (49), p.15369-15372

International ed. in English, 2016

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Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates

Scientific reports, 2017-05, Vol.7 (1), p.2579-9, Article 2579

2017

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Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

Physical chemistry chemical physics : PCCP, 2014-12, Vol.16 (46), p.25393-25403

2014

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Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L 3 -edge Puzzle

Chemistry : a European journal, 2021-05, Vol.27 (25), p.7239-7251

2021

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Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed “Breaks”?

Inorganic chemistry, 2021-12, Vol.60 (23), p.17744-17757

2021

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Ab Initio Study of Covalency in the Ground versus Core-Excited States and X‑ray Absorption Spectra of Actinide Complexes

The journal of physical chemistry letters, 2018-09, Vol.9 (18), p.5583-5591

2018

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Frontispiece: Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States

Chemistry : a European journal, 2020-02, Vol.26 (8), p.n/a

2020

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Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3‐edge Puzzle

Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States

Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure

X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3‐edge Puzzle

The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes

Homoleptic Aryl Complexes of Uranium (IV)

Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds

Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions

The Exceptional Diversity of Homoleptic Uranium–Methyl Complexes

Scrutinizing "Invisible" astatine: A challenge for modern density functionals

A diuranium carbide cluster stabilized inside a C80 fullerene cage

A charged diatomic triple-bonded U≡N species trapped in C82 fullerene cages

Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift

Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores

Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2− over At− in Basic Conditions

Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials

The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology

The Heaviest Possible Ternary Trihalogen Species, IAtBr−, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations

Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L 3 -edge Puzzle

Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed “Breaks”?

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X‑ray Absorption Spectra of Actinide Complexes

Frontispiece: Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States

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