| 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 |
Singlet-Triplet Energy Gaps in Binuclear Copper Complexes and Organic Diradicals by Approximate Spin Projected Spin-unrestricted Coupled Cluster Method
Saito T, Takano Y
Chemistry Letters, 48(12), 1441, 2019 |
| 3 |
Configurational coupled cluster approach with applications to magnetic model systems
Wu SY, Nooijen M
Chemical Physics Letters, 700, 64, 2018 |
| 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 |
Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts
Reichenbach T, Mondal K, Jager M, Vent-Schmidt T, Himmel D, Dybbert V, Bruix A, Krossing I, Walter M, Moseler M
Journal of Catalysis, 360, 168, 2018 |
| 6 |
Gas-phase standard enthalpies of formation of urea-derived compounds: A quantum-chemical study
Gratzfeld D, Olzmann M
Chemical Physics Letters, 679, 219, 2017 |
| 7 |
Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach
Deng D, Lian YQ, Zou WL
Chemical Physics Letters, 688, 33, 2017 |
| 8 |
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 |
| 9 |
Computational investigation of hydrogen storage on scandium-acetylene system
Ma LJ, Jia JF, Wu HS
International Journal of Hydrogen Energy, 40(1), 420, 2015 |
| 10 |
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 |
