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Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations

Chemistry : a European journal, 2024-03, Vol.30 (15), p.e202304068-n/a

2024

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Cover Feature: Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations (Chem. Eur. J. 15/2024)

Chemistry : a European journal, 2024-03, Vol.30 (15), p.n/a

2024

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Geometries, interaction energies and bonding in [Po(H 2 O) n ] 4+ and [PoCl n ] 4− n complexes

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.26180-26189

2022

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Investigation of the Luminescence of [UO2X4]2– (X = Cl, Br) Complexes in the Organic Phase Using Time-Resolved Laser-Induced Fluorescence Spectroscopy and Quantum Chemical Simulations

Inorganic chemistry, 2020-05, Vol.59 (9), p.5896-5906

2020

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Structure–Property Relationships in Photoluminescent Bismuth Halide Organic Hybrid Materials

Inorganic chemistry, 2021-07, Vol.60 (13), p.9727-9744

2021

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Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (4), p.2343-235

2020

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Influence of the First Coordination of Uranyl on Its Luminescence Properties: A Study of Uranyl Binitrate with N,N‑Dialkyl Amide DEHiBA and Water

Inorganic chemistry, 2022-01, Vol.61 (2), p.890-901

2022

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Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce(H2O)n3+ using statistical methods and quantum chemistry calculations

The Journal of chemical physics, 2024-10, Vol.161 (14)

2024

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Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium() by monoamide and carbamide extractants

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (3), p.2229-2237

2021

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Improving the description of solvent pairwise interactions using local solute/solvent three‐body functions. The case of halides and carboxylates in aqueous environment

Journal of computational chemistry, 2019-04, Vol.40 (11), p.1209-1218

2019

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Excited states of polonium(iv): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2− complexes

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (36), p.24603-24612

2023

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Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution

The Journal of chemical physics, 2019-11, Vol.151 (17), p.174504-174504

2019

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Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory

Inorganic chemistry, 2018-08, Vol.57 (16), p.10111-10121

2018

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Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations?

Inorganic chemistry, 2021-07, Vol.60 (14), p.10656-10673

2021

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Accurate Predictions of Volatile Plutonium Thermodynamic Properties

Inorganic chemistry, 2019-11, Vol.58 (21), p.14507-14521

2019

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Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NamMnUO2(CO3)3(4-m-2n)- (M = Mg, Ca; m, n = 0-2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies

Inorganic chemistry, 2020-10, Vol.59 (20), p.15036-15049

2020

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Carbon-sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np() and Pu() coordination complexes

Dalton transactions : an international journal of inorganic chemistry, 2020-03, Vol.49 (1), p.3293-333

2020

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Synthesis and photoluminescence of three bismuth()-organic compounds bearing heterocyclic N-donor ligands

Dalton transactions : an international journal of inorganic chemistry, 2020-08, Vol.49 (33), p.11756-11771

2020

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Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model

Journal of molecular liquids, 2022-10, Vol.363, p.119797, Article 119797

2022

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Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory

Physical review letters, 2018-12, Vol.121 (26), p.266001-266001, Article 266001

2018

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Aqueous chemistry of Ce(iv): estimations using actinide analogues

Dalton transactions : an international journal of inorganic chemistry, 2017-10, Vol.46 (39), p.13553-13561

2017

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Conformational Landscape of Oxygen-Containing Naphthalene Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (22), p.4484-4495

2020

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Uranium() alkyl cations: synthesis, structures, comparison with thorium() analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity

Chemical science (Cambridge), 2022-11, Vol.13 (46), p.13748-13763

2022

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Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts

The Journal of chemical physics, 2017-10, Vol.147 (16), p.161720-161720

2017

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Is the protactinium(V) mono-oxo bond weaker than what we thought?

Chemical communications (Cambridge, England), 2024-10

2024

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Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations

Cover Feature: Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations (Chem. Eur. J. 15/2024)

Geometries, interaction energies and bonding in [Po(H 2 O) n ] 4+ and [PoCl n ] 4− n complexes

Investigation of the Luminescence of [UO2X4]2– (X = Cl, Br) Complexes in the Organic Phase Using Time-Resolved Laser-Induced Fluorescence Spectroscopy and Quantum Chemical Simulations

Structure–Property Relationships in Photoluminescent Bismuth Halide Organic Hybrid Materials

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine

Influence of the First Coordination of Uranyl on Its Luminescence Properties: A Study of Uranyl Binitrate with N,N‑Dialkyl Amide DEHiBA and Water

Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce(H2O)n3+ using statistical methods and quantum chemistry calculations

Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium() by monoamide and carbamide extractants

Improving the description of solvent pairwise interactions using local solute/solvent three‐body functions. The case of halides and carboxylates in aqueous environment

Excited states of polonium(iv): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2− complexes

Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory

Revisiting the Complexation of Cm(III) with Aqueous Phosphates: What Can We Learn from the Complex Structures Using Luminescence Spectroscopy and Ab Initio Simulations?

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NamMnUO2(CO3)3(4-m-2n)- (M = Mg, Ca; m, n = 0-2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies

Carbon-sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np() and Pu() coordination complexes

Synthesis and photoluminescence of three bismuth()-organic compounds bearing heterocyclic N-donor ligands

Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model

Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory

Aqueous chemistry of Ce(iv): estimations using actinide analogues

Conformational Landscape of Oxygen-Containing Naphthalene Derivatives

Uranium() alkyl cations: synthesis, structures, comparison with thorium() analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity

Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts

Is the protactinium(V) mono-oxo bond weaker than what we thought?

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