Publications

2025

51. Deciphering the interplay of different electronic and vibrational structure theory parameters for the computation of anharmonic molecular vibrations

Dhiksha Sharma and T. K. Roy*

Phys. Chem. Chem. Phys. (2025), 27, 17464

https://doi.org/10.1039/d5cp00108k

50. Accuracy of DFT quadrature grids for the computation of quantum anharmonic vibrational spectroscopy

Dhiksha Sharma, Jyoti Devi, Avantika Sharma, Mokshi Sharma, Meenakshi Raina, Akriti Jamwal and T. K. Roy*

Vibrational Spectroscopy (2025), 139, 103810  

https://doi.org/10.1016/j.vibspec.2025.103810

49. Accelerating Quantum Anharmonic Vibrational Calculations by Atom-Specific Hybrid Basis Set-Based Potential Energy Surface Approach

Mokshi Sharma, Dhiksha Sharma and T. K. Roy*

J. Phys. Chem. A (2025), 129, 848–859 

https://doi.org/10.1021/acs.jpca.4c04066

48. Electronic structure effects on the double proton transfer reactions: a case study for substituted formic acid dimer

Mokshi Sharma, Princy Jarngal, Nayan Prakash, Dhiksha Sharma, Subrata Banik and T. K. Roy*

Chemical Physics Impact (2025) 10, 100802, ISSN: 2667-0224

https://doi.org/10.1016/j.chphi.2024.100802 

2024

47. Vibrational mode tailoring approach: an efficient route to compute anharmonic molecular vibrations of large molecules

Hrishit Mitra, Dhiksha Sharma and T. K. Roy*

Phys. Chem. Chem. Phys. (2024) 26, 29432-29448 , ISSN: 1463-9084 

https://doi.org/10.1039/D4CP02812K 

46. Performance of Effective Harmonic Oscillator Approach for the Calculations of Vibrational Transition Energies of Large Molecules

Mokshi Sharma and T. K. Roy*

J. Phys. Chem. A, (2024), 128, 5762–5776 , ISSN: 1520-5215

https://doi.org/10.1021/acs.jpca.4c01583

2023

45.   Accuracy of Different Electronic Basis Set Families for Anharmonic Molecular Vibrations: A Comprehensive Benchmark Study

       Dhiksha Sharma and T. K. Roy*

J. Phys. Chem. A, (2023), 127, 7132–7147, ISSN: 1520-5215,

https://doi.org/10.1021/acs.jpca.3c02874

44.   The importance of electron correlations on vibrational anharmonicities and potentialenergy surfaces

 A. Fayaz, S. Banik and T. K. Roy*

Comput. Theor. Chem., (2023), 122, 114059, ISSN: 2210-271X,

https://doi.org/10.1016/j.comptc.2023.114059

 43. Sulfonated Polybenzimidazole as a PEM in a Microbial Fuel Cell: An Efficient Strategy for Green Energy Generation and Wastewater Cleaning

  S. Subhadarshini, J. S. Sravan, O. Sarkar, S. V. Mohan, T. K. Roy and T. Jana

  ACS Appl. Energy Mater., (2023) 6, 1422–1438, ISSN: 2574-0962,

  https://doi.org/10.1021/acsaem.2c03238

    42. Exploring the stereochemistry of In(III)-A3B-type porphyrins axially ligated with p-PDA: synthesis, electronic properties and DFT calculations

     D. Sharma, S. Kundan, A. Fayaz and T. K. Roy

     J. Coord. Chem. (2022)

     https://doi.org/10.1080/00958972.2023.2276051

2022

41. Effects of non-local exchange functionals in the density functional theories forthe description of molecular vibrations

A. Fayaz, T. K. Roy,*and S.Banik,*

J. Chem Sc.,(2022), 134, 67 ISSN: 0973-7103

https://doi.org/10.1007/s12039-022-02061-1

40. Performance of Vibrational Self-Consistent Field Theory for Accurate Potential Energy Surfaces: Fundamentals, Excited States, and Intensities.

T. K. Roy*

J. Phys. Chem. A, (2022), 126, 608–622, ISSN: 1520-5215

https://doi.org/10.1021/acs.jpca.1c09989

39. Halloysite nanotubes functionalized sulfonic acid: synthesis, spectroscopic characterization, computational studies and application for the synthesis of 1,4-dihydropyridines

P. Gupta,*N. Prakash, Y. Ramawat, P. Rajput, A. Fayaz, T. K. Roy*

Lett. Org.Chem.,(2022), 19, 19, ISSN: 1875-6255, https://doi.org/10.2174/1570178618666210302160130

38. Light-induced energy and electron transfer occurring in tandem in tetra (bis(4′-tert-butylbiphenyl-4-yl)aniline)-zinc(II) porphyrin-fullerene supramolecular conjugates

   G. Suneel, K. Jain, B. Aajaiah, H. Mitra, R. A. Ramnagar, S. Bandi, V. Chuncha, T. K. Roy, L. Giribabu, R. Chitta

   Journal of Porphyrins and Phthalocyanines, 26, 872-883, (2022), ISSN: 1099-1409         

   https://doi.org/10.1142/S1088424622500705

2021

37. Porphyrin bearing phenothiazine pincers as hosts for fullerene binding via concave–convex complementarily: synthesis and complexation study

K. Jain, N.Duvva, T. K. Roy,*L.Giribabu* and R. Chitta*

New J. Chem., (2021), 45, 19691–19703,ISSN: 1144-0546, 

https://doi.org/10.1039/D1NJ03727G

2020

36. Rhodium(III)‐Catalyzed Annulation of 2‐Arylimidazo[1,2‐a]pyridines with Maleimides: Synthesis of 1H‐Benzo[e]pyrido[1′,2′:1,2]imidazo[4,5‐g]isoindole‐1,3(2H)‐Diones and their Photophysical Studies

V. N. Shinde, T. K. Roy, S. Jaspal, D. S. Nipate, N. Meena, K. Rangan, D. Kumar, A. Kumar

Adv. Synth. Catal., (2020), 362, 5751-5764,ISSN 1615-4169, 

https://doi.org/10.1002/adsc.202000960

35. Comprehensive Benchmark Results to the Accuracy of Basis Sets for the Anharmonic Molecular Vibrations

H. Mitra and T. K. Roy*

J. Phys. Chem. A, (2020), 124, 44, 9203–9221, ISSN: 1520-5215, https://doi.org/10.1021/acs.jpca.0c06634

34. Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy:  Application to Micro-Solvated Biomolecules

T. K. Roy* and R. B. Gerber.

J. Chem. Theory Comput. (2020), 16, 11, 7005–7016, ISSN: 1549-9618, https://doi.org/10.1021/acs.jctc.0c00725

33. Comprehensive Analysis of Band Gap and Nanotwinning in Cd1–xMgxS QDs

T. Kalsi, H. Mitra, T. K. Roy, S. K. Godara and P. Kumar

Cryst. Growth Des. (2020), 20, 10, 6699–6706, ISSN: 1528-7483, https://doi.org/10.1021/acs.cgd.0c00851

32. On the Proton Shuttle Motion in Protonated Acetylene: AnElectronic Structure Perspective

S. Banik, A. K. Sansi, S. Nandan. and T. K. Roy*

ChemistrySelect, (2020)5, 9288 –9295, ISSN:2365-6549, 

https://doi.org/10.1002/slct.202002524

31. Dinuclear gold(I)‐N‐heterocyclic carbene complexes: Synthesis, characterization, and catalytic application for hydrohydrazidation of terminal alkynes

S. Yadav, S. Ray, A Singh, S. M. Mobin, T. K. Roy*, C. Dash.

Appl. Organomet. Chem., (2020) 34, e5942, ISSN: 1099-0739, 

https://doi.org/10.1002/aoc.5942

30. Conjugated Small Organic Molecules: Synthesis and Characterization of 4-Arylpyrazole-decorated Dibenzothiophenes

S. Panda, R. S. Jat, A. Fayaz, J. Saha, R. Thirumoorthi, T. K. Roy and M. Bhanuchandra

New J. Chem., (2020) 44,8944-8951, ISSN: 1144-0546, 

https://doi.org/10.1039/D0NJ01887B

29.   Designed Synthesis, Characterization and Evaluation of Anticancer Activity of Water-Soluble Half-sandwich Ruthenium (II)Arene Halido Complexes

T. A. Khan, K. Bhar, R. Thirumoorthi, T. K. Roy* and A. K. Sharma*

New J. Chem., 44, 239-257 (2020), ISSN: 1144-0546, 

https://doi.org/10.1039/C9NJ03663F

2019

28. Novel axially ligated complexes of Zn(II)porphyrin: spectroscopic, computational, and antibiological characterization

S. Kundan, G. D.Bajju, D. Gupta, T. K. Roy

Russian J. Inorg. Chem.,64, 1379–1395 (2019),ISSN: 1531-8613, https://doi.org/10.1134/S003602361911010X

2018

27.   Intrinsic Structure of Pentapeptide Leu-enkephalin: Geometry Optimization and Validation by Comparison of VSCF-PT2 Calculations with Cold Ion Spectroscopy

T. K. Roy, V. Kopysov, A. Pereverzev, J. Šebek,R. B. Gerber,* and O. V. Boyarkin*

Phys. Chem. Chem. Phys. 20, 24894-24901 (2018). ISSN: 1463-9076, https://doi.org/10.1039/C8CP03989E

26.   Phosphine-Free Bis(Pyrrolyl)pyridine based NNN-pincer Palladium(II) Complexes as Efficient Catalysts for Suzuki-Miyaura Cross-Coupling Reactions of Aryl Bromides in Aqueous Medium

S. Yadav,A. Singh,N. Rashid,M. Ghotia,T. K. Roy,P. P. Ingole,S. Ray,M. M. Shaikhand C. Dash

ChemistrySelect. (2018), 3, 9469-9475, ISSN: 2365-6549, 

https://doi.org/10.1002/slct.201801647

25. Hypochlorite-Mediated Modulation of Photoinduced Electron Transfer in a Phenothiazine-Boron dipyrromethene Electron Donor-Acceptor Dyad: A Highly Water Soluble "Turn-On" Fluorescent Probe for Hypochlorite

D. Soni, N. Duvva, D. Badgurjar, T. K. Roy, S. Nimesh, G. Arya. L. Giribabu, R. Chitta

Chem. Asian. J., 13, 1594-1608, (2018), ISSN: 1861-4728, 

https://doi.org/10.1002/asia.201800349

24.   Synthesis of Spirooxindoles through Cyclocondensation of Isatin and Cyclic 1,3‐Diones

R. Joshi, A. Kumawat, S. Singh, T. K. Roy, R. T. Pardasani,

J. Heterocycl. Chem., 55, 1783-1790 (2018), ISSN: 1943-5193, 

https://doi.org/10.1002/jhet.3217

23. Catalyst-Controlled Structural Divergence: Selective Intramolecular 7-endo-dig and 6-exo-dig Post-Ugi Cyclization for the Synthesis of Benzoxazepinones and Benzoxazinones

K. Singh, B. K. Malviya, T. K. Roy, V. S. Mithu, V. K. Bhardwaj, V. P. Verma, S. S. Chimni, S. Sharma

J. Org. Chem, 83, 1, 57-68, (2018), ISSN: 00223263.

https://doi.org/10.1021/acs.joc.7b02123

2017

22.   Azo-dyes based small bifunctional molecules for metal chelation and controlling amyloid formation

M. Rana, H. J. Cho, T. K.  Roy , L. M. Mirica, A. K. Sharma*,

Inorganica Chim. Acta,  471, 419-429, (2017), ISSN: 0020-1693, https://doi.org/10.1016/j.ica.2017.11.029

21.   Synthesis of Diverse Nitrogen Heterocycles via Palladium-Catalyzed Tandem Azide–Isocyanide Cross-Coupling/Cyclization: Mechanistic Insight using Experimental and Theoretical Studies

   J. Ansari, R. S. Pathare, A. K. Maurya, V. K. Agnihotri, S. Khan, T. K Roy,* D. M. Sawant,*

   and R. T. Pardasani*

Adv. Synth. Catal., 360, 2, 290-297, (2017), ISSN: 1615-4150, 

https://doi.org/10.1002/adsc.201700928

20. A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

T. K. Roy, N. S. Nagornova, O. V. Boyarkin and R. B. Gerber

J. Phys. Chem. A.121, 48, 9401-9408, (2017) ISSN: 1520-5215, https://doi.org/10.1021/acs.jpca.7b10357

19.   Hypochlorite promoted inhibition of photo-induced electron transfer in phenothiazine-borondipyrromethene donor-acceptor dyad: A cost-effective and metal-free “turn-on” fluorescent chemosensor for hypochlorite

D. Soni, S. Gangada, N. Duvva, T. K. Roy, S. Nimesh, G. Arya, G. Lingamallu and R. Chitta

New J. Chem., 41, 5322-5333, (2017), ISSN: 1144-0546, 

https://doi.org/10.1039/C7NJ00516D

2016

18.   A catalyst-free one-pot multicomponent synthesis of spirobenzimidazoquinazolinones via Knoevenagel-Michael-Imine pathway: A microwave assisted approach

P. Maloo, T. K. Roy, D. Sawant, R. T. Pardasani and M. M. Salunkhe.

RSC Advances, 6, 41897 (2016). ISSN: 1523-7060,

https://doi.org/10.1039/C6RA05322J

17.   Ruthenium catalyzed intramolecular C-S coupling reactions: Synthetic scope and mechanistic insights

S. Sharma, R. S. Pathare, A. K. Maurya, K. Gopal, T. K. Roy, D. M. Sawantand R. T. Pardasani

Organic Letters, 18, 365, (2016), ISSN: 1523-7060, 

https://doi.org/10.1021/acs.orglett.5b03185

16.   First-Principles Anharmonic Quantum Calculations for Peptides Spectroscopy: VSCF Calculations and Comparison with Experiment

T. K. Roy, R. Sharma and R. B. Gerber

Phys. Chem. Chem. Phys. 18, 1607 (2016). ISSN: 1463-9076, 

https://doi.org/10.1039/C5CP05979H

2015

15.   Mechanistic Studies of Malonic Acid-Mediated in situ Acylation

K. Chandra, J. N. Naoum, T. K. Roy, C. Gilon, R. B. Gerber and A. Friedler

Biopolymers, 104, 495 (2015). ISSN: 1097- 0282, 

https://doi.org/10.1002/bip.22654

14.   Conformational Structures of a Decapeptide Validated by First-Principles Calculations and Cold Ion Spectroscopy

T. K. Roy, V. Kopysov, N. S. Nagornova, T. R. Rizzo, O. V. Boyarkin and R. B. Gerber

ChemPhysChem, 16, 1374 (2015). ISSN: 1439- 7641, 

https://doi.org/10.1002/cphc.201500085

2014

13.   Approximate First Principles Anharmonic Calculations of Polyatomic Spectra using MP2 and B3LYP Potentials: Comparisons with Experiment

T. K. Roy, T. C. Jr. and R. B. Gerber

J. Phys. Chem. A, 118, 6730, (2014). ISSN: 1520-5215,

https://doi.org/10.1021/jp5060155

12.   A Tandem In Situ Peptide Cyclization through Trifluoroacetic Acid Cleavage

K. Chandra, T. K. Roy, D. E. Shalev, A. Loyter,C. Gilon R. B. Garber, A. Friedler  

Angew. Chem. Int. Ed., 53, 9450, (2014). ISSN: 1521- 3773, 

https://doi.org/10.1002/ange.201402789

11.   A Highly Efficient in situ Acetylation Approach for Diverse Polyfunctionalized  Complex Network

K. Chandra, T. K. Roy, J. Naoum, C.  Gilon, R. B. Garber and A. Friedler

Org. Biomol. Chem. 12, 1879 (2014). ISSN: 1477-0520, 

https://doi.org/10.1039/C3OB42096E

2013-2007

10.   Vibrational self-consistent field calculations of spectroscopy of biological molecules

T. K. Roy and R. B. Gerber.

Phys. Chem. Chem. Phys.15, 468 (2013). ISSN: 1463-9076, 

https://doi.org/10.1039/C3CP50739D

9.  A comparative study of independent particle model based approaches for thermal averages

S. Banik, T. K. Roy and M. D. Prasad,

J. Chem. Sci. 125, 1267 (2013). ISSN: 0974-3626,

https://doi.org/10.1007/s12039-013-0484-9

8.  MOF-FF – A flexible first principles derived Force Field for Metal-Organic Frameworks

S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T. K. Royand R. Schmid

Physica Status Solidi (b) 250, 1128 (2013). ISSN: 1521- 3951, 

https://doi.org/10.1002/pssb.201248460

7.  Development of a new variational principle for thermal density matrices

T. K. Royand M. D. Prasad.

J. Chem. Phys. 134, 214110 (2011). ISSN: 1089-7690,

https://doi.org/10.1063/1.3592777

6.  Functionalization of the terminal carbon atoms of the hydroxyl terminated polybutadieneby polyazido nitrogen rich molecules

R. M. Shankar, T. K. Royand T. Jana

Bull. Mater. Sci., 34, 745 (2011). ISSN: 0250-4707,

https://doi.org/10.1007/S12034-011-0190-5

5.  Terminal Functionalized Hydroxyl-Terminated: An energytic Binder for propellant

R. M. Shankar, T. K. Royand T. Jana.

J. Appl. Poly. Sci. 114, 732 (2009). ISSN: 1097-4628,

https://doi.org/10.1002/APP.30665

4.  On some strategies to design new high energy density molecules

T. Mondal, B. Saritha, S. Ghanta, T. K. Roy, S. Mahapatra and M. D. Prasad

Theochem, 897, 42 (2009). ISSN: 0166-1280, 

https://doi.org/10.1016/j.theochem.2008.11.013

3.  Effective harmonic oscillator description of anharmonic molecular vibrations

T. K. Roy and M. D. Prasad

J. Chem. Sci. 121, 805 (2009). ISSN: 0974-3626,

https://doi.org/10.1007/s12039-009-0095-7

2.  A thermal self-consistent field theory for the calculation of molecular vibrational partition functions

T. K. Royand M D. Prasad.

J. Chem. Phys. 131, 114102 (2009). ISSN: 0021-9606,

https://doi.org/10.1063/1.3213568

1.  Conformational preferences of mono-substituted cyclohydronitrogens: A theoretical Study

T. K. Roy, S. Ghanta, T. Mondal, B. Saritha, S. Mahapatra and M. D. Prasad.

Theo. chem, 822, 145 (2007). ISSN: 0166-1280, 

https://doi.org/10.1016/j.theochem.2007.08.003