scholarly article | Q13442814 |
P356 | DOI | 10.1039/C2DT12057G |
P698 | PubMed publication ID | 22374050 |
P50 | author | Simon B. Duckett | Q41602161 |
P2093 | author name string | John E McGrady | |
Muhsen A M Al-Ibadi | |||
P2860 | cites work | UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations | Q29038555 |
Relativistic Four-Component DFT Calculations of1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model | Q30048644 | ||
Accurate prediction of proton chemical shifts. II. Peptide analogues | Q30681332 | ||
Gas-phase catalysis by atomic and cluster metal ions: the ultimate single-site catalysts. | Q36075427 | ||
A combined parahydrogen and theoretical study of H2 activation by 16-electron d8 ruthenium(0) complexes and their subsequent catalytic behaviour | Q45128315 | ||
DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides. | Q46467864 | ||
Synthesis, characterization and reactivity of tetranuclear ruthenium hydrido clusters containing chiral phosphine ligands | Q46853812 | ||
Direct Comparison of Hydrogenation Catalysis by Intact versus Fragmented Triruthenium Clusters D.B. acknowledges financial support from the ORS Award Scheme. S.B.D. is grateful to the EPSRC, the JREI Scheme, and Bruker UK for financial support. P.J. | Q48366354 | ||
Homoleptic Carbonyls of the Second-Row Transition Metals: Evaluation of Hartree-Fock and Density Functional Theory Methods. | Q50966395 | ||
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. | Q51630551 | ||
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. | Q51639495 | ||
Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C-H bond activation. | Q53273832 | ||
Structures of transition metal hydrides determined by neutron diffraction | Q56225101 | ||
P433 | issue | 15 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 4618-4625 | |
P577 | publication date | 2012-02-29 | |
P1433 | published in | Dalton Transactions | Q282900 |
P1476 | title | Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters | |
P478 | volume | 41 |
Q44511338 | Activation of a (cyclooctadiene) rhodium(I) complex supported by a chiral ferrocenyl phosphine thioether ligand for hydrogenation catalysis: a combined parahydrogen NMR and DFT study |
Q38937406 | Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners. |
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