86 citations · 163 across the 12 of their papers we have counts for
12 papers
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…
Definition of the Tetrel Bond
Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques +1
This paper proposes a definition of the term "tetrel bond" based on the evidence documented in the current literature. It lists the donors, acceptors, as well as related characteri…
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…
Halogen in Materials Design: Revealing the Nature of Hydrogen Bonding and Other Non-Covalent Interactions in the Polymorphic Transformations of Methylammonium Lead Tribromide Perovskite
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques +1
Methylammonium lead tribromide perovskite (CH3NH3PbBr3, or MAPbBr3) as a photovoltaic material has attracted a great deal of recent interest. Factors that are important in their ap…
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.
Unraveling a Structure-Property Relationship for Methylammonium Lead/Tin Trihalide Organic-Inorganic Hybrid Perovskite Solar Cells
Arpita Varadwaj, Pradeep R. Varadwaj, Koichi Yamashita
The esoteric importance of intermolecular hydrogen bonding interaction to design novel methylammonium trihalide organic-inorganic hybrid perovskite solar cell materials is uncovere…
Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic
Pradeep R. Varadwaj
Methylammonium lead trihalide perovskite solar cells (CH3NH3PbY3, where Y = I(3-x)Brx=1-3, I(3-x)Clx=1-3, Br(3-x)Cl x=1-3, and IBrCl) are photonic semiconductors. Researches on var…
Why Do Eight Units of Methylammonium Enclose PbI6 Octahedron in Large-Scale Crystals of Methylammonium Lead Iodide Perovskite Solar Cell? An Answer from First-Principles Study
Pradeep R. Varadwaj, Arpita Varadwaj, Koichi Yamashita
Methylammonium lead triiodide (CH3NH3PbI3) perovskite solar cell is a gem in the list of photovoltaic semiconductors. Although there are numerous fundamental and technological ques…
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…