All Stories

  1. A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents

    Article • Journal of Computer-Aided Molecular Design, September 2014, Springer Science + Business Media

    Professor RAM KINKAR ROY

  2. Study on photophysical properties and prototropic equilibria of trans-2-[4-(N,N-dimethylaminostyryl)]pyridine

    Article • Dyes and Pigments, March 2014, Elsevier

    Professor RAM KINKAR ROY

  3. On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules

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

    Professor RAM KINKAR ROY

  4. Relative Contribution of Combined Kinetic and Exchange Energy Terms vs the Electronic Component of Molecular Electrostatic Potential in Hardness Potential Derivatives

    Article • The Journal of Physical Chemistry A, November 2013, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  5. Understanding the Interaction of Nucleobases with Chiral Semiconducting Single-Walled Carbon Nanotubes: An Alternative Theoretical Approach Based on Density Functional Reactivity Theory

    Article • The Journal of Physical Chemistry C, October 2013, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  6. Understanding the preferential binding interaction of aqua-cisplatins with nucleobase guanine over adenine: a density functional reactivity theory based approach

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Professor RAM KINKAR ROY

  7. Hardness potential derivatives and their relation to Fukui indices

    Article • Journal of Computational Chemistry, November 2012, Wiley

    Professor RAM KINKAR ROY

  8. On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) – Scheme and supermolecular approach

    Article • Chemical Physics, February 2012, Elsevier

    Professor RAM KINKAR ROY

  9. CDASE—A reliable scheme to explain the reactivity sequence between Diels–Alder pairs

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

    Professor RAM KINKAR ROY

  10. Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors

    Article • Annual Reports Section C (Physical Chemistry), January 2010, Royal Society of Chemistry

    Professor RAM KINKAR ROY

  11. A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor RAM KINKAR ROY

  12. Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

    Article • International Journal of Quantum Chemistry, November 2008, Wiley

    Professor RAM KINKAR ROY

  13. “One-into-Many” Model:  An Approach on DFT Based Reactivity Descriptor to Predict the Regioselectivity of Large Systems

    Article • The Journal of Physical Chemistry B, January 2008, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  14. N-Dependence problem of local hardness parameter

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor RAM KINKAR ROY

  15. Correlation of Global Electrophilicity with the Activation Energy in Single-Step Concerted Reactions

    Article • The Journal of Physical Chemistry A, December 2007, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  16. “One-into-Many” Model:  An Approach on DFT Based Reactivity Descriptor to Predict the Regioselectivity of Large Systems

    Article • The Journal of Physical Chemistry B, July 2007, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  17. Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors

    Article • Journal of Computational Chemistry, March 2006, Wiley

    Professor RAM KINKAR ROY

  18. Chemoselectivities in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization

    Article • The Journal of Physical Chemistry A, January 2006, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  19. Are the Local Electrophilicity Descriptors Reliable Indicators of Global Electrophilicity Trends?

    Article • The Journal of Physical Chemistry A, May 2005, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  20. On the Reliability of Global and Local Electrophilicity Descriptors

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  21. Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites

    Article • Chemical Physics Letters, May 2004, Elsevier

    Professor RAM KINKAR ROY

  22. Stockholders Charge Partitioning Technique. A Reliable Electron Population Analysis Scheme to Predict Intramolecular Reactivity Sequence

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  23. Nucleophilic Substitution Reaction of Alkyl Halides:  A Case Study on Density Functional Theory (DFT) Based Local Reactivity Descriptors

    Article • The Journal of Physical Chemistry A, December 2002, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  24. Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Professor RAM KINKAR ROY

  25. A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept

    Article • The Journal of Physical Chemistry A, February 2001, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  26. Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach

    Article • Chemical Physics Letters, December 2000, Elsevier

    Professor RAM KINKAR ROY

  27. On non-negativity of Fukui function indices. II

    Article • The Journal of Chemical Physics, July 2000, American Institute of Physics

    Professor RAM KINKAR ROY

  28. On non-negativity of Fukui function indices

    Article • The Journal of Chemical Physics, May 1999, American Institute of Physics

    Professor RAM KINKAR ROY

  29. The Local Hard−Soft Acid−Base Principle:  A Critical Study

    Article • The Journal of Physical Chemistry A, September 1997, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  30. Chemical Potential and Hardness for Open Shell Radicals: Model for the Corresponding Anions

    Article • The Journal of Physical Chemistry, December 1995, American Chemical Society (ACS)

    Professor RAM KINKAR ROY

  31. Hardness as a function of polarizability in a reaction profile

    Article • Journal of Molecular Structure THEOCHEM, February 1995, Elsevier

    Professor RAM KINKAR ROY