Product state-resolved reactive scattering calculations using stairshaped grids in hyperspherical coordinates for the quantum wavepacket method
A theoretical study on mechanism and kinetics of the reaction between para-aminotoluene and OH radical
Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands
Energy calculations for sodium vs potassium on a prokaryotic voltage-gated sodium channel: a quantum study.
Are the two lone pairs of electrons on oxygen atom of carbonyl group in HCHO identical!
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [CoMoRu(µ3-S) (CO)8(Cp)COOCH3],(Cp= η5-C5H4)
Evaluation of picture change effects on fractional occupation number states in noble gas atoms
Chelating Effect of Alizarin-Oxalate on La3+ and Nd3+ in Acidic, Basic and Neutral Medium: A DFT study
Isomerization pathway of a C-C sigma bond dinickel(II) bis(octaazamacrocyclic) complex activated by deprotonation - a DFT study
Perturbed reactivity descriptors in the two parabolas model of fractional electron number