86 citations · 163 across the 12 of their papers we have counts for
7 papers · 1 filter
Tetrel Bonding in Anion Recognition: A First-Principles Investigation
Pradeep R. Varadwaj
Twenty-five molecule-anion complex systems [I4Tt...X-] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I, At) were examined using density functional theory (wB97XD) and ab initio (MP2 a…
Very strong chalcogen bonding: Is oxygen in molecules capable of forming it? A First Principles Perspective
Pradeep Varadwaj, Arpita Varadwaj, Helder Marques
There are views prevalent in the noncovalent chemistry literature that i) the O atom in molecules cannot form a chalcogen bond, and ii) if formed, this bond is very weak. We have s…
Definition of the Pnictogen Bond: A Perspective
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques +1
This article proposes a definition for the term pnictogen bond and lists its donors, acceptors, and characteristic features. These may be invoked to identify this specific subset o…
The Pnictogen Bond Formation Ability of Bonded Bismuth Atoms in Molecular Entities in the Crystalline Phase: A Perspective
Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques +1
A bismuth bond, a type of pnictogen bonding interaction, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region of a cov…
Comment on "Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules: Kawai et al., ACS Nano, 2015, 9, 2574"
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques +1
The nature of fluorine-centered noncovalent interactions between Fully Fluorinated aromatic molecules is revisited.
Organic-Inorganic Hybrid CH3NH3PbI3 Perovskite Solar Cell Nanoclusters: Revealing Ultra-Strong Hydrogen Bonding and Mulliken Inner Complexes and Their Implication in Materials Design
Arpita Varadwaj, Pradeep R Varadwaj, Koichi Yamashita
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding…
Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN
Pradeep Risikrishna Varadwaj
DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotation…