| 1 |
Computational chemistry considerations in catalysis: Regioselectivity and metal-ligand dissociation
Patel P, Wilson AK
Catalysis Today, 358, 422, 2020 |
| 2 |
Atmospheric degradation pathways and kinetics of 2,2-difluoroethanol (CHF2CH2OH) with Cl atom: A theoretical investigation
Gour NK, Rajkumari NP, Deka RC, Paul S, Deka A
Chemical Physics Letters, 716, 35, 2019 |
| 3 |
Reaction of ClF and Cl-2 with PH2X: The oxidation of P(III) to P(V)
Alkorta I, Elguero J, Del Bene JE
Chemical Physics Letters, 715, 190, 2019 |
| 4 |
Efficient determination of excitation energies and absorption spectra for quantum dots and large systems from ab initio data
Oyeniyi E, Akin-Ojo O
Chemical Physics Letters, 721, 12, 2019 |
| 5 |
Exploring (NC)-C-center dot center dot center dot tetrel and (OS)-S-center dot center dot center dot chalcogen bonds in HN(CH)SX:OCS systems, for X = F, NC, Cl, CN, CCH, and H
Del Bene JE, Alkorta I, Elguero J
Chemical Physics Letters, 730, 466, 2019 |
| 6 |
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 |
| 7 |
Molecular and dissociated adsorption of hydrogen on TiC6H6
Wang JF, Ma LJ, Han M, Jia JF, Wu HS, Zhang X
International Journal of Hydrogen Energy, 44(47), 25800, 2019 |
| 8 |
A case study of antiaromaticity: carbomethoxy cyclopropenyl anion
Altun Z, Bleda EA, Trindle C
Turkish Journal of Chemistry, 43(2), 594, 2019 |
| 9 |
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 |
| 10 |
Exploring conformational preferences of alanine tetrapeptide by CCSD(T), MP2, and dispersion-corrected DFT methods
Kang YK, Park HS
Chemical Physics Letters, 702, 69, 2018 |
