21 |
Tunnelling and the kinetic isotope effect in CH3 + CH4 -> CH4 + CH3: An application of semiclassical transition state theory Burd TAH, Shan X, Clary DC Chemical Physics Letters, 693, 88, 2018 |
22 |
The transition state of the automerization reaction of cyclobutadiene: A theoretical approach using the Restricted Active Space Self Consistent Field method Varras PC, Gritzapis PS Chemical Physics Letters, 711, 166, 2018 |
23 |
DFT calculation-based study of the mechanism for CO2 formation in the interaction of CO and NO2 molecules Kroupnov AA, Pogosbekian MJ Chemical Physics Letters, 710, 90, 2018 |
24 |
Molecular conformational effects in H plus n-heptane reaction rate calculations Nasiri R, Luo KH Combustion and Flame, 193, 170, 2018 |
25 |
Theoretical kinetics of hydrogen abstraction and addition reactions of 3-hexene by H, O-(3P) and CH3 Yang FY, Zhang YJ, Sun WC, Zhao Q, Huang WL, Qin XK, Deng FQ, Huang ZH Combustion and Flame, 197, 449, 2018 |
26 |
Quantum chemical and kinetics calculations for the NO reduction with char(N): Influence of the carbon monoxide Jiao AY, Zhang H, Liu JX, Jiang XM Combustion and Flame, 196, 377, 2018 |
27 |
Geometrical effect of 3D-memory cavity on the imprinting efficiency of transition-state analogue-built artificial hydrolases Mathew D, Thomas B, Devaky KS Polymer Bulletin, 75(9), 3883, 2018 |
28 |
Biomimetic recognition and peptidase activities of transition state analogue imprinted chymotrypsin mimics Mathew D, Thomas B, Devaky KS Reactive & Functional Polymers, 124, 121, 2018 |
29 |
Stringency of bacterial prolipoprotein signal peptidase (LspA) in recognition of signal peptides - Structure-function correlation Sangith N, Sankaran K Biochemical and Biophysical Research Communications, 488(2), 413, 2017 |
30 |
Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory Kunkel C, Vines F, Lourenco MAO, Ferreira P, Gomes JRB, Illas F Chemical Physics Letters, 671, 161, 2017 |