Research expedition of Prof. Eluvathingal D. Jemmis.- Hunting dimers.- Proton-bound homodimers involving second-row atoms.- Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study.- A theoretical investigation on the effect of p–p stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems.- Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species.- Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations.- A theoretical study of cation--p interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives.- Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen ? iron dative bonding.- Acetylene aggregates via cluster-building algorithm and molecular tailoring approach.- Chemical bonding in oblatonido ditantalaboranes and related compounds.- Magnitude of CH/O interactions between carbohydrate and water.- Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature.- Exploration of conformations and quantum chemical investigation of L-tyrosine dimers, anions, cations and zwitterions: a DFT study.- Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes.- Behaviour of density functional theory for electric response properties at distorted geometries of molecules.- The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides.- Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study.- Density functional theory studies on the Diels-Alder reaction of [3]dendralene with C60: An attractiveapproach for functionalization of fullerene.- Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis..
