204 papers found
Refreshing results…
Ab initio investigations of the potential energy surfaces of the XO + HO2 reaction (X = chlorine or bromine)
Are metal alkoxides linear owing to electrostatic repulsion?
Time-dependent density functional theory studies of the electronic absorption spectra of N,N '-disubstituted 2,3-dialkynyl-1,4-diazabuta-1,3-dienes
Back bonding without σ-bonding: a unique π-complex of dinitrogen with uranium
ChemInform Abstract: Computational Study of Analogues of the Uranyl Ion Containing the -N=U=N- Unit: Density Functional Theory Calculations on UO22+, UON+, UN2, UO(NPH3)3+, U(NPH3)24+, [UCl4{NPR3}2] (R: H, Me), and [UOCl4{NP(C6H5)3}]-
Computational investigation of the geometric structures of [(CN)5PtTl(CN)n]n− (n=0, 1, 2 or 3)
Surface grafting as a route to modifying the gas-sensitive resistor properties of semiconducting oxides: Studies of Ru-grafted SnO2
The three-dimensional structure of the titanium-centered active site during steady-state catalytic epoxidation of alkenes
Computational study of analogues of the uranyl ion containing the -N=U=N- unit: Density functional theory calculations on UO22+, UON+, UN2, UO(NPH3)(3+), U(NPH3)(2)(4+), UCl4{NPR3}(2) (R = H, Me), and UOCl4{NP(C6H5)(3)} (-)
Probing the nature of acetylene bound to the active site of a NiNa-zeolite Y catalyst by in situ neutron scattering
Computational studies of the geometric and electronic structures of BF3+, AlF3+, CF32+ and SiF32+
Electron-transfer and neutral-loss reactions in collisions of CF32+ with argon
Computational study of the geometric and electronic structures of MN(2) (M = Mo or U)
Theoretical study of the geometric and electronic structures of pseudo-octahedral d0 imido compounds of titanium: the trans influence in mer-[Ti(NR)Cl2(NH3)3] (R = But, C6H5 or C6H4NO2-4)
Linking metal centres with diimido ligands: synthesis, electronic and molecular structure and electrochemistry of organometallic ditungsten complexes [{WCl2(Ph2PMe)2(CO)}2(N–X–N)] (X = π-conjugated organic)
On the dissociation of the ozone dication
Electronic structure of f1 actinide complexes. Part 3 of . Quasi-relativistic density functional calculations of the optical transition energies of PaX62− (X=F, Cl, Br, I)
Theoretical Study of the Geometric and Electronic Structures and Spectra oftrans-ME2(PH3)4Complexes (M = Mo, W; E = S, Se, Te)
Evidence for actinide metal to ligand π backbonding. Density functional investigations of the electronic structure of [{(NH2)3(NH3)U}2(μ2-η2:η2-N2)]
A theoretical investigation of the electron-transfer reactions of the SiF2+3 dication with the rare gases, neon, argon, krypton and xenon
Missing publications? Read more about our data sources.