All Stories

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

    Article • Journal of Computational Chemistry, September 2018, Wiley

    Professor Pradeep R. Varadwaj

  2. Halogen in materials design: Revealing the nature of hydrogen bonding and other non-covalent interactions in the polymorphic transformations of methylammonium lead tribromide perovskite

    Article • Materials Today Chemistry, September 2018, Elsevier

    Professor Pradeep R. Varadwaj

  3. Revealing the Cooperative Chemistry of the Organic Cation in the Methylammonium Lead Triiodide Perovskite Semiconductor System

    Article • ChemistrySelect, July 2018, Wiley

    Professor Pradeep R. Varadwaj

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

    Article • ChemPhysChem, April 2018, Wiley

    Professor Pradeep R. Varadwaj

  5. Halogen in materials design: Fluoroammonium lead triiodide (FNH3 PbI3 ) perovskite as a newly discovered dynamical bandgap semiconductor in 3D

    Article • International Journal of Quantum Chemistry, March 2018, Wiley

    Professor Pradeep R. Varadwaj

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

    Article • ChemSusChem, January 2018, Wiley

    Professor Pradeep R. Varadwaj

  7. A DFT assessment of some physical properties of iodine-centered halogen bonding and other non-covalent interactions in some experimentally reported crystal geometries

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Pradeep R. Varadwaj

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

    Article • Journal of Computational Chemistry, December 2017, Wiley

    Professor Pradeep R. Varadwaj

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

    Article • Journal of Computational Chemistry, October 2017, Wiley

    Professor Pradeep R. Varadwaj

  10. Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

    Article • Helvetica Chimica Acta, June 2017, Wiley

    Professor Pradeep R. Varadwaj

  11. 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

    Article • Journal of Computational Chemistry, October 2015, Wiley

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  12. Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σ hole

    Article • International Journal of Quantum Chemistry, February 2015, Wiley

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  13. Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving–Williams thermodynamical series

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  14. Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon and dicarbon bonds!

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  15. Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  16. Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60Cage? A Quantum Chemical Prospective

    Article • Chemistry - A European Journal, October 2012, Wiley

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  17. An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

    Article • Journal of Computational Chemistry, June 2012, Wiley

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  18. Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  19. High-Resolution Fourier Transform Infrared Absorption Spectroscopy of the ν 6 Band of c-C 3 H 2

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  20. A Density Functional Theory and Quantum Theory of Atoms-in-Molecules Analysis of the Stability of Ni(II) Complexes of Some Amino Alcohol Ligands

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  21. DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H 2 O) 2 (15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  22. The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density

    Article • Theoretical Chemistry Accounts, July 2010, Springer Science + Business Media

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  23. Crystallographic and computational investigation of nitrate salts of nickel(II) ethylenediamine complexes

    Article • Inorganic Chemistry Communications, May 2010, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  24. 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

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

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

    Article • Journal of Molecular Modeling, October 2009, Springer Science + Business Media

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  26. Low-spin complexes of Ni2+ with six NH3 and H2O ligands: A DFT–RX3LYP study

    Article • Journal of Molecular Structure THEOCHEM, May 2009, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  27. The structure of N,N′-bis(2-hydroxyethyl)ethane-1,2-diamine and its complexes with Zn(ii) and Cd(ii)

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  28. DFT-UX3LYP Studies on the Coordination Chemistry of Ni 2+ . Part 1: Six Coordinate [Ni(NH 3 ) n (H 2 O) 6− n ] 2+ Complexes

    Article • The Journal of Physical Chemistry A, October 2008, American Chemical Society (ACS)

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  29. Quantum chemical investigation of linear hydrogen bonding in ONCCN···HX (X = F, Cl, Br) dimers

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2006, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  31. Millimeter-wave spectrum of 2,3-difluorobenzonitrile and ab initio DFT calculations

    Article • Journal of Molecular Spectroscopy, October 2006, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  32. Molecular electronic properties and vibrational characteristics of PCCN…HX/DX (X=F, Cl, Br) inter-molecular complexes

    Article • Chemical Physics Letters, June 2006, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  33. Centrifugal distortion analysis of the millimeter-wave spectrum of 2-fluorobenzonitrile and ab initio DFT calculations

    Article • Journal of Molecular Spectroscopy, March 2006, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  34. Millimeter-wave spectrum of ClCN observed in a DC glow discharge and ab initio calculations

    Article • Journal of Molecular Structure, January 2006, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  35. An ab initio (RHF) and DFT-B3LYP level spectroscopic studies of BrCCCN and the analysis of atomic polar tensors

    Article • Journal of Molecular Structure THEOCHEM, October 2005, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj

  36. Millimeter-wave spectrum of BrCN produced by dc discharge

    Article • Journal of Molecular Spectroscopy, September 2004, Elsevier

    Professor Pradeep R. Varadwaj, Dr Pradeep R. Varadwaj