204 papers found
Refreshing results…
Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n]2−n(n + m = 5)
Time dependent DFT study of the electronic transition energies of RuO4 and OsO4
Hole localization in [AlO4]0 defects in silica materials
Nature of the Transition Metal−Cycloheptatrienyl Bond. Computational Studies of the Electronic Structure of [M(η7-C7H7)(η5-C5H5)] (M = groups 4−6)
Structure, Reactivity, and Density Functional Theory Analysis of the Six-Electron Reductant, [(C5Me5)2U]2(μ-η6:η6-C6H6), Synthesized via a New Mode of (C5Me5)3M Reactivity
Does Metallophilicity Increase or Decrease Down Group 11? Computational Investigations of [Cl-M-PH3]2 (M: Cu, Ag, Au, [111])
The Bond-Forming Reactions of Atomic Dications with Neutral Molecules: Formation of ArNH+and ArN+from Collisions of Ar2+with NH3
Electronic Structure of [U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2]
Does metallophilicity increase or decrease down group 11? Computational investigations of [Cl?M?PH3]2 (M?=?Cu, Ag, Au, [111])
Expanding metallaborane chemistry: an octahedral BH6moiety supported through M–H–B bridges
Recent Developments in Computational Actinoid Chemistry
The structural and electrochemical properties of new bis-imido transition metal salen complexes
Tricarbonylrhenium(I) halide complexes of chiral non-racemic 2-(dioxolanyl)-6-(dioxanyl)pyridine ligands: synthesis, NMR and DFT calculations
The bond-forming reaction between CF22+ and H2O/D2O: A computational and experimental study
Why is the F2 bond so weak? A bond energy decomposition analysis
Molecular Structures of Two Metal Tetrakis(tetrahydroborates), Zr(BH4)4and U(BH4)4: Equilibrium Conformations and Barriers to Internal Rotation of the Triply Bridging BH4Groups
Are YbCp* 2 and NeCp* 2 Bent?
Recent developments in computational actinide chemistry
On the structure and coordination of the oxygen-donating species in Ti↑MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study
On the inverse trans influence. Density functional studies of [MOX5]n– (M = Pa, n = 2; M = U, n = 1; M = Np, n = 0; X = F, Cl or Br)
Missing publications? Read more about our data sources.