| 1 |
Theoretical insight into the hydrogenolysis mechanism of lignin dimer compounds based on experiments
Zhu C, Cao JP, Feng XB, Zhao XY, Yang Z, Li J, Zhao M, Zhao YP, Bai HC
Renewable Energy, 163, 1831, 2021 |
| 2 |
Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]-[1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5] triazinones: A DFT study
Manachou M, Morell C, Chermette H, Boughdiri S
Chemical Physics Letters, 727, 95, 2019 |
| 3 |
On the initial stages of lignin polymerization through spin-polarized density functional theory
Navarro-Santos P, Rodriguez-Olalde NE, Gallo M, Vargas R, Garza J, Lopez-Albarran P
Chemical Physics Letters, 730, 289, 2019 |
| 4 |
Theoretical analysis of CO interaction with second-row dicarbides C2X (X = Na-Cl)
Parida SK, Sahu S
Chemical Physics Letters, 684, 153, 2017 |
| 5 |
X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol
Demircioglu Z, Kastas CA, Buyukgungor O
Molecular Crystals and Liquid Crystals, 656(1), 169, 2017 |
| 6 |
Insights into the structure of triethylammoniumbis(pyridine-2,6-dicarboxylato-iron(III)): Crystallographic and theoretical study
Benhamed K, Messaoudi B, Louhibi S, Roisnel T, Boukli-Hacene L
Molecular Crystals and Liquid Crystals, 658(1), 140, 2017 |
| 7 |
Thermodynamical vibronic coupling constant and density: Chemical potential and vibronic coupling in reactions
Sato T, Haruta N, Tanaka K
Chemical Physics Letters, 652, 157, 2016 |
| 8 |
Regioselectivity of third-row maingroup dicarbides, C2X (X = K-Br) for CO interaction: Fukui function and topological analyses
Parida SK, Sahu S, Sharma S
Chemical Physics Letters, 659, 216, 2016 |
| 9 |
Mechanisms of cascade reactions between N-methylindole and sulfonylazides via Huisgen cycloaddition: A theoretical investigation
Zhou DG, Zhou PP, Jing HW
Journal of Molecular Catalysis A-Chemical, 417, 19, 2016 |
| 10 |
Combined experimental and computational study of CO oxidation promoted by Nb in manganese oxide octahedral molecular sieves
Genuino HC, Seraji MS, Meng YT, Valencia D, Suib SL
Applied Catalysis B: Environmental, 163, 361, 2015 |
