All Stories

  1. Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl
  2. Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides
  3. Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np)
  4. Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study
  5. Why Do Some Molecules Form Hydrates or Solvates?
  6. How to Bend the Uranyl Cation via Crystal Engineering
  7. Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study
  8. Solubility prediction from first principles: a density of states approach
  9. Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation
  10. The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes
  11. Double Reduction of 4,4′-Bipyridine and Reductive Coupling of Pyridine by Two Thorium(III) Single-Electron Transfers
  12. Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study
  13. Ligand size dependence of U–N and U–O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis
  14. Quantification of f-element covalency through analysis of the electron density: insights from simulation
  15. Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase
  16. Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy
  17. Electronic structure of bulk AnO2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO2 and PuO2 from hybrid density functional theory within the periodic electrostatic embedded cluster method
  18. Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study
  19. Concomitant Carboxylate and Oxalate Formation From the Activation of CO2by a Thorium(III) Complex
  20. Topological Study of Bonding in Aquo and Bis(triazinyl)pyridine Complexes of Trivalent Lanthanides and Actinides: Does Covalency Imply Stability?
  21. Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM
  22. U–O yl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation
  23. Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl
  24. Emergence of comparable covalency in isostructural cerium(iv)– and uranium(iv)–carbon multiple bonds
  25. White phosphorus activation by a Th(iii) complex
  26. Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) Complexes: Molecular and Electronic Structures, Spectroscopy, and Transmetalation Reactivity
  27. Assessing Covalency in Cerium and Uranium Hexachlorides: A Correlated Wavefunction and Density Functional Theory Study
  28. The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements
  29. Yttrium Complexes of Arsine, Arsenide, and Arsinidene Ligands
  30. Yttrium Complexes of Arsine, Arsenide, and Arsinidene Ligands
  31. Neptunyl(vi) centred visible LMCT emission directly observable in the presence of uranyl(vi)
  32. The importance of second shell effects in the simulation of hydrated Sr2+hydroxide complexes
  33. Chemical Bonding of Lanthanides and Actinides
  34. f-Orbital covalency in the actinocenes (An = Th–Cm): multiconfigurational studies and topological analysis
  35. Optical excitation of MgO nanoparticles; a computational perspective
  36. A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency
  37. Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study
  38. Emission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study
  39. Quantum Chemical Studies of the Hydration of Sr2+ in Vacuum and Aqueous Solution
  40. The coordination of Sr2+ by hydroxide: a density functional theoretical study
  41. All-electron CASPT2 study of Ce(η8–C8H6)2
  42. Are the Ground States of the Later Actinocenes Multiconfigurational? All-Electron Spin−Orbit Coupled CASPT2 Calculations on An(η8-C8H8)2 (An = Th, U, Pu, Cm)
  43. Is Cerocene Really a Ce(III) Compound? All-Electron Spin−Orbit Coupled CASPT2 Calculations on M(η8-C8H8)2 (M = Th, Pa, Ce)
  44. A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+
  45. Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc
  46. Molecular Thin Films: A New Type of Magnetic Switch
  47. Electron dynamics in quantum gate operation
  48. Time dependent quantum simulations of two-qubit gates based on donor states in silicon
  49. Erratum: Importance of Quantum Tunneling in Vacancy-Hydrogen Complexes in Diamond [Phys. Rev. Lett. 95 , 105502 (2005)]
  50. Importance of Quantum Tunneling in Vacancy-Hydrogen Complexes in Diamond
  51. Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond