1.         Melchizedek Lyakurwa and SurendraBabuNumbury. DFT and TD-DFT study of Optical and Electronic Properties of new donor–acceptor–donor (D–A–D`) monomers for polymer solar cells. Oxford Open Materials Science, 2023, 3(1), itad003. doi.org/10.1093/oxfmat/itad003

2.         Numbury Surendra Babu and Irene Octavian Riwa. DFT and TD‑DFT studies of 1,3,5‑Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells. Optical and Quantum Electronics (2022) 54:389. doi.org/10.1007/s11082-022-03776-8.

3.         NumburySurendraBabu. DFT and TD-DFT study of new triphenylamine-based (D-A-D) donor materials for high-efficiency organic solar cells.Materials Advances, 2022,

DOI: 10.1039/d2ma00048b.

4.         Abubakari I, Babu NS, Vuai S, Makangara J. Synthesis and photocurrent density–photovoltage (J–V) characterization of a novel alizarin derivative dye for dye-sensitized solar cell technology. Int J Energy Environ Eng. 2022.

5.         Babu NS. Studies of new 2,7-carbazole (CB) based donor-AcceptorDonor (D-A-D) monomers as possible electron donors in polymer solar cells by DFT and TD-DFT methods. ChemistryOpen. 2022;11(2):e202100273.

6.         Vuai SAH, Khalfan MS. NumburySurendrababu, DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-πacceptor (D-π-A) dyes: applications in dye-sensitized solar cell. Heliyon. 2021;21:02442-02447.

7.         Babu NS. Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach. Des Monomers Polym. 2021;24(1):330-342.

8.         Babu NS, Vuai SAH. Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by density functional theory (DFT). Des Monomers Polym. 2021;24(1):224-237.

9.         Vuai SAH, Babu NS. Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT Study. Des Monomers Polym. 2021;24(1):123-135.

10.       Abubakari I, Babu NS, Vuai S, Makangara J. 2-hexylthiophene-substituted alizarin-based (D–π–A) organic dyes for dye-sensitized solar Cell Applications: density functional theory and UV–vis studies. J Chem Res. 2020;1.

11.       Abubakari I, Babu NS, Vuai S, Makangara J. Optical and photovoltaic properties of substituted alizarin dyes for dye-sensitized solar cells application. Energy Sources A. 2020;1.

12.       Juma JM, Vuai SAH, SurendraBabu N. TD-DFT investigations on optoelectronic properties of fluorescein dye derivatives in dye-sensitized solar cells (DSSCs). Int J Photoenergy. 2019;1.

13.       Vuai SH, SurendraBabu N. Density functional theory (DFT) studies of electronic structures and photoelectrical properties of coumarin-based dyes applications to dye-sensitized solar cells. J EmergTechnolInnov Res (JETIR). 2019;6(1):81.

14.       Swaroopa Rani A, Surendra Babu N. Computational studies for effect of electron donor and acceptor groups on 2-amino-1,3-benzothiazole tautomers by Hartree – Fock (HF) and density functional theory (DFT). J EmergTechnolInnov Res. 2019;6(2):743.

15.       Swaroopa Rani A, Surendra Babu N. Computational studies of quantum chemical descriptors of Sudan orange G (SOG) dye derivatives by using density functional theory (DFT) methods. J EmergTechnolInnov Res. 2018;5(11):645.

16.       Onoka I, Babu N, Makangara J. Theoretical studies of electronic and optical properties for some new azo disperse dyes for dye-sensitized solar cells by using TD and TD DFT method. IJAR;6(5):83-91.

17.       SurendraBabu N. A review of third generation solar cells: polymer solar cells. Elixir Comp. Chem. 2017;108:47759.

18.       SurendraBabu N, Makagara JJ, Onoka I. Theoretical studies of electronic and photovoltaic properties of new derivatives of Sudan dye by DET and TD-DFT method. Elixir Appl Chem. 2017;106:46704.

19.       SurendraBabu N, Jhon.J.Makangara and IssacOnoka DFT Studies of Molecular Structure. Electronic, thermodynamic and nonlinear optical properties of Leucomalachite green dye. Am.Int J Res Formal Appl N Atl Sci. 2017;18(1):20.

20.       SurendraBabuSaidiN, Katundu M, Makangara JJ. Chemometrics studies for global and local reactivity descriptors of amide-Imidoltautomers of lactams by HF and DFT methods at different basis sets in gas phase. Eur J Biomed PharmSci. 2017;4(8):1128.

21.       KatunduSaidiM, SurendraBabu N, Makangara JJ. Computational studies of Molecular Structure, vibrational frequencies and equilibrium Constant for lactam-lactimtautomerism by HF and DFT methods in gas phase. Elixir Comp. Chem. 2017;108:(47759).

22.       SurendraBabu N. Theoretical studies of transition state, equilibrium constants and molecular descriptors of 2-amino-1,3-benzothiazole tautomers by density functional theory (DFT). Elixir Appl Chem. 2016;91:(38164).

23.       SurendraBabu N, Onoka I. Computational and chemometrics study of molecular descriptors for butenederivates by density functional theory (DFT). J Chem Pharm Res. 2016;8(4):1107.

24.       Vinod Kumar T. Computational studies for inhibitory action of 2-Mercapto-1-Methylimidazole tautomers on steel using of density functional theory method (DFT). IJCTC. 2016;4(1).

25.       SurendraBabu N, Onoka I, Tappa VK. Computational studies of stability and molecular descriptors of 2-pyridone and 2- Pyridinethionetautomers by density functional theory (DFT). Eur J Biomed PharmSci. 2016;5(3):690.

26.       Laxmikanth C, SurendraBabu N, Onoka I. Theoretical study of the electronic Spectra, static first hyperpolarizability and antiradical capacity of 2-pyridone tautomers by density functional theory (DFT). AIJRPLS. 2016;1(1):19.

27.       SurendraBabu N, Prashanth Kumar P. Computational studies and multivariate analysis of global and local reactivity descriptors of five membered heterocycles molecules by density functional theory (DFT). Int J Pure Appl Res. 2015;1(1):61.

28.       SurendraBabu N, Jayaprakash D. Studies for reactivity indexes of cyanuric acid tautomers in different solvents by ab initio Hartree – Fock (HF) theory. AdvChemother. 2015;11(8):3828.

29.       SurendraBabu N. Jayaparkesh studies of global and reactivity descriptors of cyanuric acid tautomers in different by using chemometric methods. Elixir Appl Chem. 2015;83:33285.

30.       SurendraBabu N, Jayaprakash D. Global and reactivity descriptors studies of cyanuric acid tautomers in different solvents by using of density functional theory (DFT). Int J SciEng Res (IJSR). 2015;4(6):615.

31.       SurendraBabu N, Tadesse S, Jayaprakash D. Theoretical study of Molecular Structure and tautomerism of N-(Pyridine-2yl) acetamide by density functional theory (DFT). Elixir Comp. Chem. 2015;82:(32446).

32.       SurendraBabu N, Jayaprakash D. Density functional theory (DFT) studies of the stability of tautomers and equilibrium constants of cyanuric acid (CA) in different solvents. J Chem Pharm Res. 2015;7(4):1155.

33.       SurendraBabu N, AbuteLelisho T, Tadesse S. Theoretical investigation of transition state for the purine alkaloids 1,3-dimethyl isoguanine and 6-amino-1,3-dimethyl-1H-purin-2(3H)-one by density functional theory (DFT). International Journal of Research studies in Science. Eng Technol. 2015;2(5):11.

34.       SurendraBabu N, Sagar GY. Combined computational and chemometric study of benzothiazole molecule by semiempirical, Hartree – Fock (HF) and density functional theory (DFT) at different levels of basis sets. Int J Appl Res. 2015;1(5):53.

35.       SurendraBabu N, Sagar GY. Computational and chemometric studies of global and local reactivity descriptors of N-(pyridine-2-yl) acetamide isomers by density functional theory (DFT). J Chem Pharm Res. 2015;7(3):2224.

36.       SurendraBabuNAb. Initio and density functional theory studies of vibrational Spectra, and assignment of fundamental modes of benzothiazole. Int J Chem Stud. 2015;2(6):77.

37.       SurendraBabu N, Tedase S. Computational studies on Molecular Structure and interpretation of vibrational Spectra, thermodynamical and HOMO-LUMO analysis of Mephedrone using density functional theory and ab initio methods. Eur J Biomed PharmSci. 2015;2(2):18.

38.       SurendraBabu N, Jayaprakash D. Computational study of the stability of tautomers and equilibrium constants of cyanuric acid (CA) in different solvents. AdvChemother. 2015;11(2):3485-3497.

39.       Haile E, Tadesse S, SurendraBabu N, Endale M. Analysis of selected metals in edible fish and bottom sediment from lake Hawassa, Ethiopia. Elixir. J Appl Chem. 2015;82:32610.

40.       SurendraBabu N. Theoretical studies of the vibrational Spectra and molecular electrostatic potentials (MEP) of allopurinol isomers. Elixir Comp. Chem. 2015;70:(24114).

41.       SurendraBabu N, Tedasse S, Lelisho TA, Padmaja N. Theoretical studies of stability, and local molecular properties of allopurinol isomers by density functional theory. Int J Pharm Res Scholars (IJPRS). 2014;3(1).

42.       Babu N. Computational studies for oxidation–reduction reactions of Cinnoloine-4(1H)-One in aqueous phase by density functional theory. Br J ApplSci Technol. 2014;4(3):465-476.

43.       SurendraBabu N. Solvent effects on the relative stability for tautomerism of (R)-4-amino-1,2-oxazolidin-3-one(cycloserine). Ab initio and density functional theory calculations. J Comp Methods Mol des. 2013;3(3):19.

44.       SurendraBabu N. Theoretical study of stability, tautomerism, equilibrium constants (pKT) of 2-thiouracil in gas phase and different solvents (water and acetonitrile) by the density functional theory method. American. ChemSci J. 2013;3(2):137.

45.       SurendraBabu N, Tedesse S, Lelisho TA. Computational and electrochemical studies on the redox reaction of for quinoxalin-2(H)-one and its derivatives in aqueous solution. J Chem Pharm Res. 2013;5(2):61.

46.       SurendraBabu N. DFT Studies of Molecular Structure, Equilibrium Constant for keto-Enol Tautomerism and Geometrical Isomerism (E-Z) of 2-amino-1-phenylpropan-1- One (cathinone). AdvApplSci Res. 2013;4(2):147.

47.       SurendraBabu N, Lelisho TA. Computational Studies of Solvent Effects on Structure and Vibrational Spectra of isoFavonoid 5,7- dihydroxy-3-(4-hydroxyphenyl) chromen-4-one(Genistein) by Ab Intio HF and DFT Methods. AdvApplSci Res. 2012;3(6):3916.

48.       SurendraBabu N. Thermodynamic study of polymer-surfactant interaction in aqueous system. J Indian Chem Soc. 2006;83(1):39.

49.       SurendraBabu N, Subha MCS. Effect of polymer and temperature on the Crititcal micellar concentration of aqueous sodium dodecyl sulfate. J Indian Chem Soc. 2002;79(508).

50.       Sadasiva Rao A et al. Miscibility and interaction studies of poly(vinyl pyrrolidone)/poly(vinyl alcohol) in dimethyl sulphoxide by ultrasonic velocity and viscosity. J Acous.Soc. (Ind.) 484. 2001;29.

51.       Bahadur Alisha S, SurendraBabu N. Subha, MCS B.V.K.Naidu and K.Chpwdoji Rao Ultrasonic Velocity of Binary Liquid Mixtures of Triethylamine with Cellosolves at 308.15 K. J, Acous. Scoc India29. 2001;261.

52.       Nagendra Prasad B, SurendraBabu N, Subha MCS, Chowoji Rao K. Equivalent conductance, viscosity and apparent molar volume studies of alkali metal propionates in propionic acid+ethanol mixtures at 30oC.J. Indian.chem. Società. 2000;77(8).

53.       Subha MCS et al. Miscibility and interaction studies on polymer blends of poly(methacrylic acid)/poly(vinyl pyrrolidone) by ultrasonic velocity, viscosity and refractometric methods. J Acous. Società India. 1999;27:367.

54.       S. Bahadur Alisha, N. SurendraBabu and M.c.S.Subha, Ultrasonic Study of Binary liquid mixtures of isooctane with butylamine, see Butylamine, tert-butylamine and Di- butylamine at 308.15K. International Conference and exhibition on Ultrasonics (ICEU-99); vol 304; 1999.