| 1 |
Cascaded group-additivity ONIOM: A new method to approach CCSD(T)/CBS energies of large aliphatic hydrocarbons
Wu JJ, Ning HB, Ma LH, Zhang P, Ren W
Combustion and Flame, 201, 31, 2019 |
| 2 |
ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer
Farrokhpour H, Ghandehari M, Eskandari K
Applied Surface Science, 457, 712, 2018 |
| 3 |
ONIOM Study for Selectivity of Extractants for Extraction of Rare-Earth Metals
Dash S, Mohanty S
Chemical Engineering & Technology, 41(9), 1697, 2018 |
| 4 |
Accurate prediction of bond dissociation energies of large n-alkanes using ONIOM-CCSD(T)/CBS methods
Wu JJ, Ning HB, Ma LH, Ren W
Chemical Physics Letters, 699, 139, 2018 |
| 5 |
Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Huckel theory
Imamura Y, Tashiro M, Katouda M, Hada M
Chemical Physics Letters, 707, 44, 2018 |
| 6 |
Practical procedure for a theoretical investigation of thermodynamics and kinetics aspects of different-scale radical reactions from addition and cyclization to cyclocopolymerization involving maleic anhydride and divinyl ether
Bolshchikov BD, Tsvetkov VB, Serbin AV
Polymer, 146, 429, 2018 |
| 7 |
van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu(111) nanosurface
Farrokhpour H, Hadadzadeh H, Eskandari K, Movahedi M, Jouypazadeh H
Applied Surface Science, 422, 372, 2017 |
| 8 |
A QM/MM study to investigate selectivity of nanoporous graphene membrane for arsenate and chromate removal from water
Riyaz M, Goel N
Chemical Physics Letters, 685, 371, 2017 |
| 9 |
A reinvestigation of the CO vibration frequency as a probe to determine the species of Au in the Au/MOR catalyst
Soto LJD, Sierraalta A, Anez R, Nascimento MAC
Applied Catalysis A: General, 526, 53, 2016 |
| 10 |
Antioxidant activities of [60]fullerene derivatives from chalcone, flavone and flavanone: A ONIOM approach via H-atom and electron transfer mechanism
Thong M, Dao Q, Ngo C, Le Huyen T, Nam C
Chemical Physics Letters, 652, 56, 2016 |
