List of works - Pradeep R Varadwaj

A2AgCrCl6 (A = Li, Na, K, Rb, Cs) halide double perovskites: a transition metal-based semiconducting material series with appreciable optical characteristics

scientific article published on 16 October 2020

C70 Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules: A Theoretical study

scientific article published on 23 July 2019

Combined Molecular Dynamics and DFT Simulation Study of the Molecular and Polymer Properties of a Catechol-Based Cyclic Oligomer of Polyether Ether Ketone

scientific article published on 04 May 2020

DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.

scientific article published on 30 September 2008

Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN.

scientific article published on 7 July 2006

Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!

scientific article published on 11 December 2017

Does Oxygen Feature Chalcogen Bonding?

scientific article published on 30 August 2019

Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH3 PbI3 ) a dynamical bandgap semiconductor in 3D for photovoltaics

scientific article published on 01 September 2018

High-resolution Fourier transform infrared absorption spectroscopy of the ν6 band of c-C3H2

scientific article published on 08 July 2011

Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design

scientific article published on 18 October 2017

Hydrogen bonding interactions in PN...HX complexes: DFT and ab initio studies of structure, properties and topology.

scientific article published on 23 October 2009

Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?

scientific article published on 22 January 2019

Nature of halogen-centered intermolecular interactions in crystal growth and design: Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototype.

scientific article published on 24 April 2019

Revealing Factors Influencing the Fluorine-Centered Non-Covalent Interactions in Some Fluorine-Substituted Molecular Complexes: Insights from First-Principles Studies.

scientific article published on 23 March 2018

Revealing the Chemistry between Band Gap and Binding Energy for Lead-/Tin-Based Trihalide Perovskite Solar Cell Semiconductors

scientific article published on 8 December 2017

Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CHNHPbI hybrid organic-inorganic halide perovskite solar cell semiconductor

scientific article published in Scientific Reports

The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density

scientific article published on 14 January 2010

List of works by Pradeep R Varadwaj