| 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 |
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 |
| 4 |
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 |
| 5 |
A case study of antiaromaticity: carbomethoxy cyclopropenyl anion
Altun Z, Bleda EA, Trindle C
Turkish Journal of Chemistry, 43(2), 594, 2019 |
| 6 |
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 |
| 7 |
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 |
| 8 |
Puckering transitions in cyclohexane: Revisited
Kang YK, Park HS
Chemical Physics Letters, 702, 82, 2018 |
| 9 |
Rotational cross sections and rate coefficients of aluminium monoxide AlO( X-2 Sigma(+)) induced by its collision with He(S-1) at low temperature
Tchakoua T, Nkot PRN, Fifen JJ, Nsangou M, Motapon O
Chemical Physics Letters, 701, 15, 2018 |
| 10 |
Computational study on night-time reaction of 1, 1-Dichlorodimethylether (DCDME) CH3OCHCl2 with NO3 radical and the fortuity of alkoxy radical CH3OC(O-center dot)Cl-2
Gour NK, Begum SS, Deka RC
Chemical Physics Letters, 701, 157, 2018 |
