An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides. - Pradeep R. Varadwaj; Arpita Varadwaj; Gilles H. Peslherbe (J. Comput. Chem., 2012)

Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analyses. - Pradeep R. Varadwaj; Arpita Varadwaj; Bih-Yaw Jin (J. Comput. Chem., 2015)

Hybrid organic-inorganic CH3NH3PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design. - Arpita Varadwaj; Pradeep R. Varadwaj; Koichi Yamashita (J. Comput. Chem., 2017)

Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective. - Pradeep R. Varadwaj; Arpita Varadwaj; Helder Marques; Koichi Yamashita (Comput., 2018)

Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH3PbI3) a dynamical bandgap semiconductor in 3D for photovoltaics. - Pradeep R. Varadwaj; Arpita Varadwaj; Helder Marques; Koichi Yamashita (J. Comput. Chem., 2018)

Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like! - Arpita Varadwaj; Pradeep R. Varadwaj; Koichi Yamashita (J. Comput. Chem., 2018)

Nature of halogen-centered intermolecular interactions in crystal growth and design: Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototype. - Arpita Varadwaj; Helder Marques; Pradeep R. Varadwaj (J. Comput. Chem., 2019)