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Dr. Ram Kinkar Roy

pilani Chemistry

Senior Professor, Department of Chemistry, BITS Pilani, Pilani Campus

Department of Chemistry, Birla Institute of Technology & Science, Pilani- 333031, Rajasthan. India.
rkroy@pilani.bits-pilani.ac.in
+91-1596-245073
+91-1596-242450

List of Publications

  1. Screening the Band Shape of Molecules by Optimal Tuning of Range-Separated Hybrid Functional with TD-DFT: A Molecular Designing Approach Jagrity Chaudhary, Aarzoo, Ritaban Roy, and Ram Kinkar Roy J. Phys. Chem. A., DOI:10.1021/acs.jpca.2c02204.
  2. Development of Multi-functional Aggregation Induced Emission Active White Light Emissive Organic Sensor: A Combined Theoretical and Experimental Approach Jagrity Chaudhary, Inamur Rahaman Laskar and Ram Kinkar Roy ACS Applied ElectronicMaterials, DOI: 10.1021/acsaelm.2c00777.
  3. Aabid Hamid, Nidhi Deswal, Sourav Pal and Ram Kinkar Roy, Components of Density Functional Reactivity Theory Based Stabilization Energy:Descriptors for Thermodynamic and Kinetic Reactivity in "Chemical Reactivity" Vol.2: Approaches and Applications, Chapter 7, Page no. 181-226; Elsevier-2022, ISBN:9780323902595 (https://doi.org/10.1016/B978-0-32-390259-5.00013-5)
  4. Hammett Constants from Density Functional Calculations: Charge Transfer and Perturbations Ramon Alain Miranda-Quintana, Nidhi Deswal and Ram Kinkar Roy Theor. Chem. Acc. 2022, 141, 4.
  5. Validation of Hammett's Linear Free Energy Relationship Through an Unconventional Approach Aabid Hamid and Ram Kinkar Roy J. Phys. Chem. A., 2020, 124, 5775-5783.
  6. A new AIE active, halochromic white light emissive molecule: Combined experimental and theoretical study Jagrity Chaudhary, Vibhor Mittal, Shivangi Mishra, Ankita Daiya, Rajdeep Chowdhury, Inamur Rahman Laskar and Ram Kinkar Roy J.Phys. Chem. C., 2020, 124, 15406-15417.
  7. Correlation between equilibrium constant and stabilization energy: A combined approach based on chemical thermodynamics, statistical thermodynamics and density functional reactivity theory Aabid Hamid and Ram Kinkar Roy J. Phys. Chem. A., 2020, 124, 1279-1288.
  8. Solvent effect on stabilization energy: An approach based on density functional reactivity theory Aabid Hamid and Ram Kinkar Roy Int. J. Quantum Chem., 2019, 119, e25909.
  9. Exploring the hidden potential of benzothiazole based Schiff base “AIE and ESIPT” active for pH sensing, intracellularimaging and ultrasensitive & Selective detection of Aluminium (Al3+) Vishal Kachawal, I. S. Vamsi Krishna, Leena Fageria, Jagrity Chaudhary, Ram Kinkar Roy, Rajdeep Chowdhury, Inamur Rahaman Laskar Analyst., 2018, 143, 3741-3748.
  10. The charge transfer limit of a chemical adduct: the role of perturbation on external potential Aabid Hamid, Atul Anand and Ram Kinkar Roy Phys. Chem. Chem. Phys., 2017, 19, 10905-10912.
  11. Encapsulation ofmulti-Stimuli AIE Platinum(II) complex: A facile and dry approach for luminescent mesoporous silica Sheik Saleem Pasha, Parvej Alam, Amrit Sarmah, Ram Kinkar Roy and Inamur Rahaman Laskar RSC Advances 2016, 6, 87791-87795.
  12. An elusive vinyl radical isolated as an appended unit in a five-coordinate Co(III)- bis(iminobenzosemiquinone) complex formed via ligand-centered C-S bond cleavage Prasenjit Sarkar, Archana Tiwari, Amrit Sarmah, Subhrajyoti Bhandary, Ram Kinkar Roy and Chandan Mukherjee Chem.Commun. 2016, 52, 10613-10617.
  13.  A Density Functional Reactivity Theory (DFRT) Based Approach to Understand the Effect of Symmetry of Fullerenes on the Kinetic, Thermodynamic and Structural Aspects of Carbon NanoBuds Amrit Sarmah and Ram Kinkar Roy Chemical Physics., 2016, 472, 218-228.
  14. Effect of geometrical distortion on the electronic structure: Synthesis and characterization of monoradical-coordinated mononuclear Cu(II) Complexes. Samir Ghorai, Amrit Sarmah, Ram Kinkar Roy, Archana Tiwari and Chandan Mukheerjee Inorganic Chemistry., 2016, 55 (4), pp 1370–1380.
  15.  Highly Selective Detection of H+ and OH‒ with a Single Emissive Iridium(III) Complex: A Mild Approach to Conversion of Non-AIE to AIE Complex (AIE = Aggregation Induced Emission) Parvej Alam, Gurpreet Kaur, Amrit Sarmah, Ram Kinkar Roy, Angshuman R. Choudhury and Inamur R. Laskar Organometallics 2015, 34, 4480-4490.
  16. Negativity of Fukui function of some isolated s and p block elements: The role of orbital relaxation effect Rituparna Bhatacharjee and Ram Kinkar Roy Chem. Phys. Lett. 2015, 637, 88-93.
  17. Interaction between Small Gold Clusters and Nucleobases: A Density Functional ReactivityTheory Based Study Amrit Sarmah and Ram Kinkar Roy J. Phys.Chem. C, 2015, 119, 7940-7953.
  18. Inter–Ligand Azo (N=N) Unit Formation and Thereafter Stabilization of a Co(II)–diradical Complex via Metal–to–Ligand d(pi)–p(pi) back donation: Synthesis, Characterization, and Theoretical Study Richa Rakshit, Samir Ghorai, Amrit Sarmah, Ram Kinkar Roy and Chandan Mukherjee Dalton Trans, 2015, 44, 3724-3727.
  19. On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules Rituparna Bhattacharjee and Ram Kinkar Roy Phys. Chem. Chem. Phys., 2014, 16, 22237-22254.
  20. A Density Functional Reactivity Theory Based Approach to Understand the Interaction of Cisplatin Analogues with Protecting Agents Amrit Sarmah and Ram Kinkar Roy Journal of Comp. Aided Mol. Design. 2014, 28, 1153-1173.
  21. Understanding the Interaction of Nucleobases with Chiral Semi -conducting Single-Walled Carbon Nanotubes: An Alternative Theoretical Approach Based on Density Functional Reactivity Theory (DFRT) Amrit Sarmah and Ram Kinkar Roy J. Phys.Chem. C 2013, 117, 21539-21550.
  22. On the Relative Contribution of Combined Kinetic and Exchange energy terms vs. Electronic Component of Molecular Electrostatic Potential in Hardness Potential Derivatives Rituparna Bhattacharjee and Ram Kinkar Roy J. Phys. Chem. A 2013, 117, 11528-11539.
  23. Effect of Solvents and pH on Intramolecular Charge Transfer Fluorescence Properties of trans-2-[4’-(N,N’dimethylaminostyryl)]pyridine Sonu, Amit K. Tiwari, Amrit Sarmah, Ram Kinkar Roy and Subit K. Saha Dyes and Pigments, 102C (2014), pp. 114-125.
  24. Understanding the Preferential Binding Interaction of Aqua-cisplatins with Nucleobase Guanine over Adenine: A Density Functional Theory Based Approach Amrit Sarmah and Ram Kinkar Roy RSC Adv. 2013, 3, 2822-3830.
  25. Hardness Potential Derivatives and Their Relation to Fukui Indices Soumen Saha, Rituparna Bhattacharjee, and Ram Kinkar Roy Journal of Computational Chemistry, 2013, 34, 662-672.
  26. On.The Complementarity of CDASE- Scheme and Supermolecular Approach Amrit Sarmah,Soumen Saha, Priyanka Bagaria (Gupta)and Ram Kinkar Roy Chem. Phys. 2012, 394, 29-35.
  27. CDASE-A Reliable Scheme to Explain the Reactivity Sequence Between Diels – Alder Pairs SoumenSaha, Ram Kinkar Roy and Sourav Pal Phys. Chem. Chem. Phys. 2010, 12, 9328-9338.
  28. Studies of Regioselectivity of Large Molecular Systems Using DFT Based Reactivity Descriptors Ram Kinkar Roy and Soumen Saha Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2010, 106, 118-162. (Invited Review Article)
  29. A Comprehensive Decomposition Analysis of Stabilization Energy (CDASE) and Its Application in Locating the Rate Determining Step in Multi-step Reactions Priyanka Bagaria, Soumen Saha, Siva Murru, Veerababurao Kavala, Bhisma K. Patel and Ram Kinkar Roy Phys. Chem. Chem. Phys., 2009, 11, 8306-8315.
  30. Ionic Liquid Catalyzed Expeditious Synthesis of 2-Aryl-2, 3- dihydroquinolin-4(1H)-ones and 2-Aryl-2, 3-dihydro-4H-chromen-4-ones under Microwave Irradiation Dalip Kumar, Gautam Patel, Anil Kumar and Ram K Roy J. Heterocyclic Chem. 2009, 46, 791-795.
  31. Are the Hirshfeld and Mulliken Population Analysis.Schemes.Consistent with Chemical.Intuition? S. Saha, R. K. Roy, and P. W. Ayers International Journal of Quantum Chemistry 2009, 109, 1790-1806.(Special Issue in honour of Prof. Hirao)
  32. N-dependence Problem of Local Hardness Parameter Soumen Saha and Ram Kinkar Roy Phys. Chem. Chem. Phys, 2008, 10, 5591-5598.
  33. Correlation of Global Electrophilicity with Activation Energy in Single Step Concerted Reaction. Priyanka Bagaria and Ram Kinkar Roy J. Phys. Chem. A 2008, 112, 97-105.
  34. "One -into-Many" Model: An Approach on DFT Based Reactivity Descriptor to Predict the Regioselectivity of Large Systems (additions/Corrections) Soumen Saha and Ram Kinkar Roy J. Phys. Chem. B, 2008, 112, 1884 -1884.
  35. One-into-Many’Model: An Approach on DST Based Reactivity Descriptor to Predict the Regioselectivityof Large Systems S. Saha and R. K. Roy J. Phys. Chem. B 2007, 111, 9664-9674.
  36. Chemoselectivities in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization R. K. Roy, P. Bagaria, S. Naik, V. Kavala, and Bhisma K. Patel J. Phys. Chem. A. 2006, 110, 2181-2187.
  37. Acetalization and Thioacetalization of Cabonyl Compounds: A Case Study Based on Global and Local Electrophilicity Descriptors R. K. Roy, V. Usha, and Bhisma K. Patel and K. Hirao J. Comp. Chem. 2006, 27, 773-780.
  38. Are the Local Electrophilicity Descriptors Reliable Indicator of Global ElectrophilicityTrends? R. K. Roy, V. Usha, J. Paulovic and K. Hirao J. Phys. Chem. A. 2005, 109, 4601-4606.
  39. On the Reliability of Global and Local Reactivity Descriptors Ram Kinkar Roy J. Phys. Chem A. 2004, 108, 4934-4939.
  40. Local Reactivity Descriptors to Predict the Strength of Lewis Acid Sites in Alkali Cation Exchanged Zeolites Ch. Deka, R. Kinkar Roy, and K. Hirao Chem. Phys. Lett. 2004, 389, 86.
  41. Stockholders Charge Partitioning Technique: A Reliable Electron Population Analysis Scheme to Predict Nucleophilic Substitution Reaction of Alkyl Halides Ram Kinkar Roy J. Phys. Chem A. 2003, 107, 10428-10434.
  42. Nucleophilic Substitution Reaction of Alkyl Halides:A Case Study on Density Functional Theory (DFT) based Local Reactivity Descriptors R. K. Roy J. Phys. Chem. A. 2003, 107, 397-404.
  43. Chiral Interaction in Enantiomeric and Racemic Dipalmitpylphosphatidylcholine Langmuir Monolayer N. Nandi, R. K. Roy, Anupriya, S. Upadhaya, and D. Vollhardt J. Surf. Sci. & Tech. 2002, 18, 51-67.
  44. Variational Principles For Describing Chemical Reactions: Condensed Reactivity Indices P. W. Ayers, R. C. Morrison and R. K. Roy J. Chem. Phys. 2002, 116, 8731.
  45. Mulliken Population Analysis Based Evaluation of Condensed Fukui Function Indices Using Fractional Molecular Charge R. K. Roy, S. Krishnamurty, K. Hirao and S. Pal J. Chem. Phys. 2001, 115, 7, 2901-2907.
  46. A Simple Model to Predict Preferable Aldol Products From Unsymmetrical Ketones Using Local Hard-Soft Acid-Base Concept R. K. Roy, N. Tajima, and K. Hirao J. Phys. Chem. 2001, 105, 2117-2124.
  47. Basicity of the Framework Oxygen Atoms of Alkali and Alkaline Earth-Exchanged Zeolites: A Hard-Soft Acid-Base Approach Ch. Deka, R. Kinkar Roy, and K. Hirao Chem. Phys. Lett. 2000, 332, 576.
  48. On Non-Negativity of Fukui Function Indices -II R.K. Roy, K. Hirao and S .Pal J. Chem. Phys. 2000, 113, 1372-1379.
  49. On Non-Negativity of Fukui Function Indices R. K. Roy, S. Pal and K. Hirao J. Chem. Phys. 1999, 110, 8236-8245.
  50. Reactivity and Stability of Aromatic Carbonyl Compounds Using Density Functional Theory Based Local and Global Reactivity Descriptors. R. K. Roy ; K. Choho, F. de Proft and P. Geerlings J. Phys. Org. Chem. 1999, 12, 503-509.
  51. Site of Protonation in Aniline and Substituted Anilines in the Gas Phase A Study of Local Hard-Soft Acid-Base Concept. R. K. Roy , F. de Proft and P. Geerlings J. Phys. Chem. A. 1998, 102, 7035-7040.
  52. Local Softness and Hardness based Reactivity Descriptors for Predicting Intra and Intermolecular Reactivity Sequences of Carbonyl Compounds R. K. Roy , S. Krishnamurty, P. Geerlings and S. Pal J. Phys. Chem. A. 1998, 102, 3746-3755.
  53. Local Hard- Soft Acid-Base Principle: A Critical Study S. Krishnamurty, R. K. Roy, R. Vetrivel, S. Iwata and S. Pal J. Phys. Chem. 1997, 101, 7253-7257.
  54. Behaviour of Operational Hardness: A Critical Study SouravPal, A. K. Chandra and Ram Kinkar Roy J. Mol. Struct. (THEOCHEM), 1996, 361, 57-61.
  55. Chemical Potential and Hardnessfor Open Shell Radicals: Model for the Corresponding Anions Ram Kinkar Roy and Sourav Pal J. Phys. Chem. 1995, 99, 17822-17824.
  56. Hardness as a Function of Polarizability in a Reaction Profile Ram Kinkar Roy, A. K. Chandra and Sourav Pal J. Mol. Struc. (THEOCHEM) 1995, 331, 261-265.
  57. Correlation of Polarizability, Hardness and Electronegativity: Polyatomic Molecules Ram Kinkar Roy, A. K. Chandra and Sourav Pal J. Phys. Chem. 1994, 98, 10447-10450.
  58. Change of Hardness and Chemical Potential in Chemical Binding: A Quantitative Model Sourav Pal, Ram Kinkar Roy and A. K. Chandra J. Phys. Chem. 1994, 98, 2314-2317.
  59. Stationary Multi-determinantal Coupled Cluster Response Nayana Vaval, Ram Kinkar Roy and Sourav Pal Phys. Rev. A. 1994, 49, 1623.
  60. The Principle of Maximum Hardness : An Ab Initio Study Sourav Pal, Nayana Vaval and Ram Kinkar Roy J. Phys. Chem. 1993, 97, 4404-4406.

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