| 1 |
Structure and mechanistic relevance of Ni2+-NO adduct in model HC SCR reaction over NiZSM-5 catalyst - Insights from standard and correlation EPR and IR spectroscopic studies corroborated by molecular modeling
Pietrzyk P, Gora-Marek K, Mazur T, Mozgawa B, Radon M, Chiesa M, Zhao Z, Sojka Z
Journal of Catalysis, 394, 206, 2021 |
| 2 |
The ground and excited low-lying states of VSi20/-/+ clusters from CASSCF/CASPT2 calculations
Nguyen MT, Tran QT, Tran VT
Chemical Physics Letters, 721, 111, 2019 |
| 3 |
Estimation of electron spectra transitions of free-based porphin and Mg-porphin using various quantum chemical approaches
Seda J, Burda JV, Brazdova V, Kapsa V
International Journal of Molecular Sciences, 5(4-7), 196, 2004 |
| 4 |
Theoretical studies on the electronic states of hole-doped copper oxides
Onishi T, Takano Y, Yamaki D, Yamaguchi K
Molecular Crystals and Liquid Crystals, 379, 507, 2002 |
| 5 |
Comment on "Fluorescence of antiaromatic systems: An experimental and theoretical study of 1,3,5-tri-tert-butylpentalene"
Bearpark MJ, Robb MA
Journal of Physical Chemistry A, 104(5), 1075, 2000 |
| 6 |
Ab initio and DFT calculations on the Cope rearrangement of 1,2,6-heptatriene
Hrovat DA, Duncan JA, Borden WT
Journal of the American Chemical Society, 121(1), 169, 1999 |
| 7 |
Modern valence-bond description of chemical reaction mechanisms : Diels-Alder reaction
Karadakov PB, Cooper DL, Gerratt J
Journal of the American Chemical Society, 120(16), 3975, 1998 |
| 8 |
Ab-Initio Studies of the Ring-Opening Reaction of the Cyclobutene Radical-Cation
Wiest O
Journal of the American Chemical Society, 119(24), 5713, 1997 |
| 9 |
Molecular and Electronic-Structure of Zinc Carbyne, Hznch, and Zinc Stannyne, Hznsnh, from Ab-Initio Calculations
Sanmiguel MA, Marquez A, Sanz JF
Journal of Physical Chemistry, 100(5), 1600, 1996 |
| 10 |
A Theoretical-Study of Znch2 and Znsnh2 Electronic-Structure and the Znch2-Hznch Photolytic Rearrangement
Sanmiguel MA, Marquez A, Sanz JF
Journal of the American Chemical Society, 118(2), 429, 1996 |
