60. 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.
59. 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 Electronic Materials, DOI: 10.1021/acsaelm.2c00777.
58. 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)
57. 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.
56. 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.
55. 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.
54. 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.
53. 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.
52. 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.
51. 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.
50. 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.
49. 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.
48. 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.
47. 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.
46. 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.
45. 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.
44. 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.
43. 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.
42. 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.
41. 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.
40. 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.
39. 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.
38. 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.
37. 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.
36. 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.
35. 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.
34. 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.
33. 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)
32. 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.
31. 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.
30. 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)
29. N-dependence Problem of Local Hardness Parameter
Soumen Saha and Ram Kinkar Roy
Phys. Chem. Chem. Phys, 2008, 10, 5591-5598.
28. 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.
27. "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.
26. 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.
25. 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.
24. 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.
23. 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.
22. On the Reliability of Global and Local Reactivity Descriptors
Ram Kinkar Roy
J. Phys. Chem A. 2004, 108, 4934-4939.
21. 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.
20. 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.
19. 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.
18. 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.
17. 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.
16. 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.
15. 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.
14. 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.
13. On Non-Negativity of Fukui Function Indices -II
R.K. Roy, K. Hirao and S .Pal
J. Chem. Phys. 2000, 113, 1372-1379.
12. On Non-Negativity of Fukui Function Indices
R. K. Roy, S. Pal and K. Hirao
J. Chem. Phys. 1999, 110, 8236-8245.
11. Reactivity and Stability of Aromatic Carbonyl Compounds Using Density
FunctionalTheory 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.
10. 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.
9. 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.
8. 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.
7. Behaviour of Operational Hardness: A Critical Study
SouravPal, A. K. Chandra and Ram Kinkar Roy
J. Mol. Struct. (THEOCHEM), 1996, 361, 57-61.
6. 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.
5. 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.
4. Correlation of Polarizability, Hardness and Electronegativity:
Polyatomic Molecules
Ram Kinkar Roy, A. K. Chandra and Sourav Pal
J. Phys. Chem. 1994, 98, 10447-10450.
3. 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.
2. Stationary Multi-determinantal Coupled Cluster Response
NayanaVaval, Ram Kinkar Roy and Sourav Pal
Phys. Rev. A. 1994, 49, 1623.
1. The Principle of Maximum Hardness : An Ab Initio Study
Sourav Pal, Nayana Vaval and Ram Kinkar Roy
J. Phys. Chem. 1993, 97, 4404-4406.