All Stories

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

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Nature Communications, May 2023, Springer Science + Business Media

    Dr. Dumitru-Claudiu Sergentu

  3. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Article • Journal of Chemical Theory and Computation, May 2023, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Nature Communications, November 2022, Springer Science + Business Media

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Chemical Science, January 2022, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Dalton Transactions, January 2022, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

  7. Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4

    Article • Inorganic Chemistry, November 2021, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Inorganic Chemistry, November 2021, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Nature Communications, March 2021, Springer Science + Business Media

    Dr. Dumitru-Claudiu Sergentu

  10. Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L 3 ‐edge Puzzle

    Article • Chemistry - A European Journal, March 2021, Wiley

    Dr. Dumitru-Claudiu Sergentu

  11. Enhanced 5f-δ bonding in [U(C7H7)2]−: C K-edge XAS, magnetism, and ab initio calculations

    Article • Chemical Communications, January 2021, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Journal of Computational Chemistry, July 2020, Wiley

    Dr. Dumitru-Claudiu Sergentu

  13. Compression of curium pyrrolidine-dithiocarbamate enhances covalency

    Article • Nature, July 2020, Springer Science + Business Media

    Dr. Dumitru-Claudiu Sergentu

  14. Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy

    Article • Inorganic Chemistry, June 2020, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

  15. Modern quantum chemistry with [Open]Molcas

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Veniamin Borin, Professor Nicolas Ferré, Michael Odelius, Thomas Pedersen, Markus Reiher, Luis Seijo, valera veryazov, irene conti, Igor Schapiro, Dr. Dumitru-Claudiu Sergentu

  16. The Exceptional Diversity of Homoleptic Uranium–Methyl Complexes

    Article • Angewandte Chemie International Edition, June 2020, Wiley

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Chemistry - A European Journal, January 2020, Wiley

    Dr. Dumitru-Claudiu Sergentu

  18. Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages

    Article • Journal of the American Chemical Society, December 2019, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

  19. Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Ketimide Complexes [Li]2[M(N═CtBuPh)6] (M = Ce, Th)

    Article • Inorganic Chemistry, September 2019, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

  20. Homoleptic Aryl Complexes of Uranium (IV)

    Article • Angewandte Chemie International Edition, July 2019, Wiley

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

  22. Use of 15N NMR spectroscopy to probe covalency in a thorium nitride

    Article • Chemical Science, January 2019, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

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

    Article • The Journal of Physical Chemistry Letters, September 2018, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

  24. A diuranium carbide cluster stabilized inside a C80 fullerene cage

    Article • Nature Communications, July 2018, Springer Science + Business Media

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Journal of the American Chemical Society, January 2018, American Chemical Society (ACS)

    Dr. Dumitru-Claudiu Sergentu

  26. Similar ligand–metal bonding for transition metals and actinides? 5f1 U(C7H7)2−versus 3dn metallocenes

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Journal of Computational Chemistry, August 2017, Wiley

    Dr Nicolas Galland, Dr. Dumitru-Claudiu Sergentu

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

    Article • Scientific Reports, May 2017, Springer Science + Business Media

    Dr. Dumitru-Claudiu Sergentu

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

    Article • Angewandte Chemie International Edition, November 2016, Wiley

    Dr. Dumitru-Claudiu Sergentu

  30. Scrutinizing “Invisible” astatine: A challenge for modern density functionals

    Article • Journal of Computational Chemistry, April 2016, Wiley

    Dr Nicolas Galland, Dr. Dumitru-Claudiu Sergentu

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

    Article • Chemistry - A European Journal, January 2016, Wiley

    Dr. Dumitru-Claudiu Sergentu

  32. Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr. Dumitru-Claudiu Sergentu

  33. Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides

    Article • The Journal of Chemical Physics, September 2015, American Institute of Physics

    Dr. Dumitru-Claudiu Sergentu

  34. Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

    Article • Physical Chemistry Chemical Physics, September 2014, Royal Society of Chemistry

    Dr Daniel Roca-Sanjuán, Dr. Dumitru-Claudiu Sergentu