| 1 |
Theoretical estimation of the apparent rate constants for ozone decomposition in gas and aqueous phases using ab initio calculations
Esfahani MP, Wu CC, De Visscher A
Canadian Journal of Chemical Engineering, 98(1), 274, 2020 |
| 2 |
Epoxide ring opening with alcohols using heterogeneous Lewis acid catalysts: Regioselectivity and mechanism
Deshpande N, Parulkar A, Joshi R, Diep B, Kulkarni A, Brunelli NA
Journal of Catalysis, 370, 46, 2019 |
| 3 |
Epoxide ring opening with alcohols using heterogeneous Lewis acid catalysts: Regioselectivity and mechanism
Deshpande N, Parulkar A, Joshi R, Diep B, Kulkarni A, Brunelli NA
Journal of Catalysis, 370, 46, 2019 |
| 4 |
Frequency-dependent polarizabilities of diatomic molecules: Density functional theory and ab initio methods compared with quantum-defect Green function technique
Kornev AS, Suvorov KI, Chernov VE, Zon BA
Chemical Physics Letters, 711, 42, 2018 |
| 5 |
The Reduction Potential of Diphenyliodonium Polymerisation Photoinitiator Is Not-0.2 V vs. SCE. A Computational Study
Romanczyk PP, Kurek SS
Electrochimica Acta, 255, 482, 2017 |
| 6 |
Binding energy of d(10) transition metals to alkenes by wave function theory and density functional theory
Averkiev BB, Zhao Y, Truhlar DG
Journal of Molecular Catalysis A-Chemical, 324(1-2), 80, 2010 |
| 7 |
Stabilities of C-3-C-5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study
Nieminen V, Sierka M, Murzin DY, Sauer J
Journal of Catalysis, 231(2), 393, 2005 |
| 8 |
Cluster model DFT study of the intermediates of benzene to phenol oxidation by N2O on FeZSM-5 zeolites
Kachurovskaya NA, Zhidomirov GM, Hensen EJM, van Santen RA
Catalysis Letters, 86(1-3), 25, 2003 |
| 9 |
Oxidation catalysis - electronic theory revisited
Haber J, Witko M
Journal of Catalysis, 216(1-2), 416, 2003 |
| 10 |
DFT calculations of the interaction of alkali ions with copper and silver
Ignaczak A
Journal of Electroanalytical Chemistry, 495(2), 160, 2001 |
