Proton transfer is shown being an important step in many transformations involving main
group element hydrides and dihydrogen bonded (E–H⋯ HX) complexes are key …

A thorough exploration of the molecular basis for hydrophobicity with a comprehensive set of
theoretical tools and an extensive set of organic solvent S/water binary systems is discussed …

In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes
(L= bpy, 2, 2′-bipyridyl) were characterized on the basis of various techniques: the …

A stochastic search of the potential energy surface for the formic acid dimers results in 21
well-defined minima. A number of structures are reported here for the first time, others have …

Exploration of the potential energy surfaces (PESs) of various microsolvated species
associated with the microsolvation of the nitrate anion using density functional theory …

High level quantum mechanical computations and extensive stochastic searches of the
potential energy surfaces of the Alanine dimers uncover rich and complex structural and …

In the present work, an in-depth, qualitative and quantitative description of non-covalent
interactions in the hydrogen storage materials LiN (CH3) 2BH3 and KN (CH3) 2BH3 was …

Hydrogen bonding is a predominant interaction in supramolecular chemistry. The absence
of a conventional hydrogen bond donor in LiNMe2BH3 and KNMe2BH3 results in the …

Although ammonia borane is isoelectronic with ethane and they have similar structures,
BH3NH3 exhibits rather atypical bonding compared to that in CH3CH3. The central bond in …

Theoretical structure prediction calculations have revealed that the conformation of
ammonia borane (NH3BH3) in the crystalline state can be modified by pressure, changing …