| 1 |
Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst
Liu C, van Putten R, Kulyaev PO, Filonenko GA, Pidko EA
Journal of Catalysis, 363, 136, 2018 |
| 2 |
Determination of the molecular structure of amorphous Mg(B3H8)(2)(THF)(2) through infrared spectroscopic and computational studies
Palumbo O, Nguyen P, Jensen CM, Paolone A
International Journal of Hydrogen Energy, 41(14), 5986, 2016 |
| 3 |
A quantum-chemical study on ion complexation in polymer electrolytes containing lithium aluminate salts
Eilmes A, Kubisiak P
Solid State Ionics, 180(14-16), 934, 2009 |
| 4 |
Theoretical study on the reduction behaviour of sulphur containing heterocycles. I Cleavage reaction of the C-S bond in the dibenzo[b,e]thiepinonesulphone class
Volanschi E, Suh SH, Hillebrand M
Journal of Electroanalytical Chemistry, 602(2), 181, 2007 |
| 5 |
Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations
Lopez N, Illas F, Pacchioni G
Journal of Molecular Catalysis A-Chemical, 170(1-2), 175, 2001 |
| 6 |
Closely approximating second-order Moller-Plesset perturbation theory with a local triatomics in molecules model
Lee MS, Maslen PE, Head-Gordon M
Journal of Chemical Physics, 112(8), 3592, 2000 |
| 7 |
A theoretical study of polyimide flexibility
Walsh TR, Harkins CG, Sutton AP
Journal of Chemical Physics, 112(9), 4402, 2000 |
| 8 |
The electron affinities of C3O and C4O
Rienstra-Kiracofe JC, Ellison GB, Hoffman BC, Schaefer HF
Journal of Physical Chemistry A, 104(11), 2273, 2000 |
| 9 |
Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field
Bunte SW, Sun H
Journal of Physical Chemistry B, 104(11), 2477, 2000 |
| 10 |
First-principles molecular dynamics study of small molecules in zeolites
Schwarz K, Nusterer E, Blochl PE
Catalysis Today, 50(3-4), 501, 1999 |
