Publications

1. Karunakaran M,Controlling the electronic and magnetic properties of Mn2CoAl by 𝑑 metaldoping: A DFT studydoping: A DFT study,Journal of Physics and Chemistry of Solids,2024,IF:4
2. Karunakaran M,material: Fe30Cr45V25 all d-metal Heusler alloy,Journal of Solid State Chemistry,2024,IF:3.3
3. J. Arockia Selvi,3-Phenylquinazolin-4(3H)-one via a renewable approach as an efficient corrosion inhibitor for mild steel in acid media,Materials Chemistry and Physics,2024,IF:7.7
4. Sakthi Balaji A ,Experimental and theoretical insights into supercapacitive performance of interconnected WS2 nanosheet,Physical Chemistry Chemical Physics,2024,IF:3.676
5. Article (Tumpa),Metal–organic framework-catalyzed selective oxidation of alcohols and oxidative cross-coupling for C–C and C–N bond-forming reactions,New Journal of Chemistry,2024,IF:3.3
6. Kathirvel Venugopal,One-dimensional van der Waals BiSBr: an anisotropic thermoelectric mineral,Physical Chemistry Chemical Physics,2024,IF:3.3
7. Kathirvel Venugopal,Lenaite (AgFeS2): A dynamically stable mineral with excellent thermoelectric performance,Computational Materials Science,2024,IF:3.3
8. Kathirvel Venugopal,Sulfur Vacancy-Driven Band Splitting and Phonon Anharmonicity Enhance the Thermoelectric Performance in n-Type CuFeS2,ACS Applied Energy Materials,2024,IF:6.4
9. Sakthi Balaji A,First-Principles Studies on Tuning the Geometrical, Electronical, and Optical Traits of 2D α-GeTe/Sb Van der Waals Heterostructure,Journal of Physics and Chemistry of Solids,2024,IF:4
10. Sakthi Balaji A,Structural and Electronic Properties of 2D GeTe/Arsenene vdW Heterostructure: A First-Principles Study,AFMD 24, Internatioanl Conference, SRMIST,2024
11. Akash,DFT investigation on sensing the VOCs on mono and di-vacancy induced armchair silicene nanoribbon,AFMD-2024,SRMIST,Kattankulathur,Poster presented,2024
12. Akash,DFT calculations on Defect induced and doped ASiNR for sensing the COPD breath Biomarker,ECS Journal of Solid state science and Technology,2024,IF:2.2
13. Gokul, G., Malaikannan, G.The Chemically Reacting Hypersonic Flow over a Reentry Capsule with Hybrid Chemical Reaction Models,AIP Conference Proceedings,2024
14. T Sahoo,”Growth and characterization of organic 2-methylbenzimidazole 4-Aminobenzoate Single crystal for Opto-electronic device applications”,Optical Materials,2024,IF:3.75
15. Prakash Muthuramalingam,The Virtual Screening of Compounds from the ZINC Database against PARP‐1 in Triple‐Negative Breast Cancer,ChemistrySelect,2024,IF:2.307
16. Prakash Muthuramalingam,Exploration of novel hydroxamate zinc binding group inhibitors against HDAC-1-3 enzymes by AI-based virtual screening: atomistic insights from steered molecular dynamics,Journal of Biomolecular Structure and Dynamics,2024,IF:4.4
17. Prakash Muthuramalingam,Evaluation of the Efficacy of Marine Natural Products against PARP-1/2 Proteins in High-grade Serous Ovarian Cancer: Insights into MD and SMD Simulations.,Journal of Biomolecular Structure and Dynamics,2024,IF:4.4
18. Prakash Muthuramalingam,Microhydration of small protonated polyaromatic hydrocarbons: a first principles study,Physical Chemistry Chemical Physics,2024,IF:3.3
19. K. Iyakutti,Structural, electronic, magnetic, optical and thermoelectric properties of full-Heusler alloys Rh2FeZ (Z=Al, Ga, In): First principles calculations with GGA and GGA+U,Physica B: Condensed Matter,2024,IF:2.8
20. K. Iyakutti,Ab-initio study of electronic and optical properties of Zr2NiZ (Z=Al, Ga, In) full Heusler alloys,Chinese Journal of Physics,2024,IF:5
21. M Arockia Jenisha, S Kavirajan, S Harish, S Kamalakannan, J Archana, E Senthil Kumar, Naoki Wakiya, M Navaneethan,Multiple approaches of band engineering and mass fluctuation of solution-processed n-type Re-doped MoS2 nanosheets for enhanced thermoelectric power factor,Journal of Colloid and Interface Science,2024,IF:9.9
22. D Simon Patrick, P Bharathi, S Kamalakannan, J Archana, M Navaneethan, M Krishna Mohan,Confined oxidation of 2D WS2 nanosheets forming WO3/WS2 nanocomposites for room temperature NO2 gas sensing applicationApplied Surface Science,2024,IF:6.7
23. S Priyadharshini, V Vijay, S Kamalakannan, J Archana, M Navaneethan,Realizing an ultralow thermal conductivity via interfacial scattering and rational-electronic band reformation in p-type Mg3Sb2,Applied Physics Letters,2024,IF:4
24. Arockia Jenisha, S. Kavirajan, S. Harish, C. Kanagaraj, E. Senthil Kumar, J. Archana, N. Wakiya, M. Navaneethan,Coupling of band shift and phase transition for enhanced electrical conductivity in p-type metallic CuS towards mid-temperature thermoelectric application,Emergent Materials,2024,IF:3.8
25. Shinde Nikhil Dhanaji,superTranscriptomic approach yield more expressed genes and provides a better understanding of the genomes of the sweet sorghum population,Agrigenomics for Food and Health,2024,International
26. Shinde Nikhil Dhanaji,Unveiling the Genomic Symphony: Identification Cultivar-Specific Genes and Enhanced Insights on Sweet Sorghum Genomes Through Comprehensive superTranscriptomic Analysis,Journal of molecular evolution,2024,IF:3.9
27. Varathan E,Bifunctional properties of Acacia concinna pod as a natural surfactant-based eco-friendly benign corrosion inhibitor towards carbon steel protection in saline medium: Experimental and theoretical research,Journal of Environmental Chemical Engineering,2024,IF:8.2
28. Himaja Kuppachi,Aromatase inhibitors identified from Saraca asoca to treat infertility in women with polycystic ovary syndrome via in silico and in vivo studies,Journal of Biomolecular Structure and Dynamics,2024,Impact factor- 4.4 , Scopus-Q1
29. Himaja Kuppachi,In-silico screening of potential anti-androgenic and anti-estrogenic phytocompounds from Saraca asoca for polycystic ovary syndrome treatment,Journal of Applied Pharmaceutical Science,2024,Cite score: 2.4, SJR: 0.26
30. V. J. Surya, Gobinath Marappan,Response to VOCs stimuli by triphenylamine derivatives functionalized zinc oxide nanorods: A promising material for food freshness monitoring,Surfaces and Interfaces,2024,IF:6.2
31. Ramkumar,DFT study on electronic properties of black phosphorene and Au decorated black phosphorene,-/AFMD,2024
32. Veerapandiyan Kandasamy,De novo assembly and annotation of Caesalpinia bonducella L. seed transcriptome identifies key genes in the biosynthesis of bonducellin, a homoisoflavonoid,Natural Product Research,2024,Impact Factor- 2.2, Q1
33. Yashdeep Podder,Sci-Connect Poster Presentation “”DATA ANALYSIS AND PREDICTION OF METAL TRIHALIDE PROPERTIES USING STRUCTURAL AND
34. STRUCTURAL AND THERMODYNAMIC FINGERPRINTS””,Sci-Connect Poster Presentation,2024″
35. Pooja Purushotham,Characteristics of the tropical tropopause over the northeast monsoon region,Pure and Applied Geophysics,2024,IF:2.07
36. Pooja Purushotham,Thermal characteristics of the extreme tropopauses over the tropics,International Journal of Climatology,2024,IF:4.14

1. Sruthy Sathish, Identification of selective inhibitors for Janus kinase 1: an integrated drug repurposing strategy for breast cancer, Chemical Papers, Chemical Papers,IF:2.2
2. Sruthy Sathish, Potency of anti-fibrotic herbs on fibrogenesis: A theoretical evaluation, Phytomedicine plus,2023,
3. Hepsibah Priyadarshini, V. Sudha* and S. Harinipriya,A DFT Approach and Perspective of Sodiation in Ag2O host – Exploration towards Sodium Batteries,J. Electrochem. Soc.,Battery Material & Mechanism,2023
4. Kaushik A Palicha, Pavithra Loganathan, V. Sudha and S. Harinipriya,Non-Enzymatic biodegradable battery from plant-based microtubules cathode – Monte Carlo simulation and Experimental validation,Sci. Reports,Biobattery,2023
5. Karunakaran M,Ab-initio study of tuning the electronic and magnetic properties ofNi2MnGa Heusler alloy by Co and Mn compound doping,Journal of Magnetism and Magnetic Materials,2023,IF:2.7
6. Greeshma R,Tuning electronic and magnetic properties of FeRh alloy by chemical and physical method,Pramana,2023,IF:2.8
7. Shrestha Dutta,A Study of Electronic and Magnetic Properties of Transition Metal Trihalides,AIP Conferrence proceedings,2023,IF:5.2
8. “Dr. J. Arockia Selvi,””Molecular interaction and corrosion inhibition of benzophenone and itsMolecular interaction and corrosion inhibition of benzophenone and its derivative on mild steel in 1 N HCl: Electrochemical, DFT and MD simulation studiesMolecularinteraction and corrosion inhibition of benzophenone and its derivative on mild steel in 1 N HCl: Electrochemical, DFT and MD simulation studies Molecular interaction and corrosion inhibition of benzophenone and its derivative on mild steel in 1 N HCl: Electrochemical, DFT and MD simulation studies “”,Colloids and Surfaces A: Physicochemical and Engineering Aspects,2023,IF:4.6″
9. MJ Swamynadhan, Ayana Ghosh, Saurabh Ghosh,Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices,Materials Horizons,2023,IF:14.356
10. Aafreen Fathima, Monirul Shaikh, Saurabh Ghosh,Functional properties of A-site cation ordered phases derived from La2MnNiO6 double perovskites,Physica B: Condensed Matter,2023,IF:2.436
11. Sathiyamoorthy Buvaneswaran, Monirul Shaikh, Rajan Gowsalya, Trilochan Sahoo, Saurabh Ghosh,Design of Ferroelectric Double Perovskite Oxides as Photovoltaic Materials,The Journal of Physical Chemistry C,2023,IF:4.126
12. Haining Zheng, Arup Ghosh, MJ Swamynadhan, Gang Wang, Qihan Zhang, Xiao Wu, Ibrahim Abdelwahab, Walter PD Wong, Qing-Hua Xu, Saurabh Ghosh, Jingsheng Chen, Branton J Campbell, Alessandro Stroppa, Junhao Lin, Ramanathan Mahendiran, Kian Ping Loh,Electron spin decoherence dynamics in magnetic manganese hybrid organic–inorganic crystals: the effect of lattice dimensionality,Journal of the American Chemical Society,2023 ,IF:15.419
13. Palanichamy Gayathri, MJ Swamynathan, Monirul Shaikh, Ayana Ghosh, Saurabh Ghosh,Switching of Hybrid Improper Ferroelectricity in Oxide Double Perovskites,Chemistry of Materials,2023,IF:10.508
14. Ayana Ghosh, Dennis P. Trujillo, Subhashis Hazarika, Elizabeth Schiesser, M. J. Swamynathan, Saurabh Ghosh, Jian-Xin Zhu, Serge Nakhmanson,Identification of novel organic polar materials: A machine learning study with importance sampling,APL Mach. Learn.2023
15. Rajan Gowsalya, Monirul Shaikh, Saurabh Ghosh, Designing ferromagnetic polar half-metals in short-period perovskite nickelates,Journal of Magnetism and Magnetic Materials,2023,IF:2.993
16. Palanichamy Gayathri, Saurabh Ghosh, Ayana Ghosh, Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides,Chemistry of Materials,2023,IF:10.508
17. Article(Tumpa),Density Functional Theory-Guided Photo-Triggered Anticancer Activity of Curcumin-Based Zinc (II) Complexes,The Journal of Physical Chemistry B,2023,IF:3.466
18. Ravi Gor, Ali Gharib,Priya Dharshini Balaji,Thirumurthy Madhavan and Satish Ramalingam,Inducing Cytotoxicity in Colon Cancer Cells and Suppressing Cancer Stem Cells by Dolasetron and Ketoprofen through Inhibition of RNA Binding Protein PUM1,Toxics,2023,IF:4.6
19. Kathirvel Venugopal,Role of lattice thermal conductivity in thermoelectric properties of chalcopyrite-type antimonides XSiSb2 (X= Mg, Be): A DFT insight,Materials Chemistry and Physics,2023,IF:4.6
20. Kathirvel Venugopal, Efficacy of pyrostilpnite (Ag3SbS3) mineral as thermoelectric material: A first principles study,Materials Science in Semiconductor Processing,2023,IF:4.1
21. Kathirvel Venugopal, Ordered-vacancy defect chalcopyrite ZnIn2Te4: A potential thermoelectric material with low lattice thermal conductivity,Journal of Solid State Chemistry,2023,IF:3.3
22. Kathirvel Venugopal, Anisotropic Electron and Phonon Transport Properties in Pnictogen Chalcohalides: PnSI (Pn= Sb, Bi),ACS Applied Energy Materials,2023,IF:6.4
23. Vijay Srinivasan and Tushar H Rana,””First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti2AN (A=Tl and Pb)””,Physica Scripta,2023,IF:2.9″
24. Sakthi Balaji A,R.Akash, Chemical Modification of Aluminum Nitride Nanotubes (AlNNT) using-OH, C= O, R-SH functional groups: First Principle’s study, Surfaces and Interfaces,2023,IF:6.2
25. Sakthi Balaji A,R.Akash, Covalent modification of single-walled boron nitride nanotube (BNNT) with amino acids: Ab initio method,Surfaces and Interfaces,2023,IF:6.2
26. Sakthi Balaji A,R.Akash, Chemical functionalization of silicon carbide nanotube (SiCNT): First principles DFT study,ECS Journal of Solid State Science and Technology,2023,IF:2.2
27. Sakthi Balaji A,Modulating the electronic and optical properties of 2D BuckledαGeTe Monolayer with point defects: A First principle study,ICONN Internatioanl Conference, SRMIST,2023,
28. Sakthi Balaji A,GEOMETRIC AND ELECTRONIC PROPERTIES OF 2D α GeTe/Sb VAN DER WAAL’S HETEROSTRUCTURE: A FIRST PRINCIPLES STUDY,Raman 23 Natioanl Conference, DIT university,2023
29. Poornimadevi C,Tuning the electronic properties of WS2 monolayer by doping transition metals: DFT Approach,MaterialsScienceinSemiconductorProcessing,2023,IF:4.1
30. Poornimadevi C,First principle analysis of toxic gas adsorption on pristine WS2 and Fe-doped WS2: Implications for gas sensing,Surfaces and Interfaces,2023,IF:6.2
31. Akash,Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study,ECS Journal of Solid state science and Technology,2023,IF:2.2
32. Akash,VOCs adsorption on defect induced and doped armchair silicene nanoribbon: Ab initio method,ICONN-2023,SRMIST,Kattankulathur,Poster presented,2023
33. Akash,FIRST PRINCIPLES INSIGHT ON B AND N-DOPED ARMCHAIR SILICENE NANORIBBON FOR LUNG CANCER BREATH BIOMARKER DETECTION,RAMAN-2023,DIT University, Dehradun,Poster presented,2023
34. V,Chemical Modification of Aluminum Nitride Nanotubes (AlNNT) using-OH, C=O, R-SH functional groups: First Principle’s study,Surface and interfaces/ICONN 2023,IF:6.2
35. Dr Susnata Pramanik,Excitation wavelength-dependent multi-coloured and white-light emissive pyrene-based hydrazones: suppression of Kasha’s rule,Chemical Communications,2023,IF:4.9
36. Dr Susnata Pramanik,The effect of substituents on the aggregation-induced emission of 9,10-phenanthraquinone-hydrazones,New Journal of Chemistry,2023,IF:3.6
37. J,Covalent Modification of Single-Walled Boron Nitride Nanotube(BNNT) with amino acids:AB initio method,Surface and interfaces/ICONN2023,IF:6.2
38. Meera M Nair,Quantification of uncertainties in projections of extreme daily precipitation simulated by CMIP6 GCMs over homogeneous regions of India,International Journal of Climatology,2023,IF:3.61
39. Kesavavarthini,Bias Correction of CMIP6 Simulations of Precipitation over Indian Monsoon Core Region using Deep Learning Algorithms,International Journal of Climatology,2023,IF:3.6
40. Sabarinath,Application of deep learning algorithms to correct bias in CMIP6 simulations of surface air temperature over the Indian monsoon core region,International Journal of Climatology,2023,IF:3.61
41. Murtuzapurwala, N., Malaikannan, G.,Thermo-chemical and Structural Analysis of Integrated Thermal Protection System for a Space Vehicle,The Proceedings of the Institution of Mechanical Engineers, Part G: Journal of Aerospace Engineering,2023
42. Sharma, S., Sharma, H., Ansari, H., Malaikannan, G.,Aerothermodynamic Design Optimization of Planetary Vehicle,Journal of Thermophysics and Aeromechanics,2023
43. Arunmozhi Bharathi Achudhan, Functional metagenomics uncovers nitrile-hydrolysing enzymes in a coal metagenome,Frontiers in Molecular Bioscience,2023,IF:5
44. Arunmozhi Bharathi Achudhan, CRISPR detection in metagenome-assembled genomes (MAGs) of coal mine,Functional & Integrative Genomics,2023,IF:2.9
45. Priya Kannan, Unveiling bacterial consortium for xenobiotic biodegradation from Pichavaram mangrove forest soil: a metagenomic approach, Archives of Microbiology,2023,IF:2.8
46. J Preetha Roselyn, Feature extraction and classification of photovoltaic panels based on convolutional neural network, Computers, Materials and Continua, Tech science Press,2023,SCI INDEX
47. Prakash Muthuramalingam, Discovery of novel HDAC8 inhibitors from natural compounds by in silico high throughput screening, Journal of Biomolecular Structure and Dynamics,2023,IF:4.4Dr. Prakash Muthuramalingam,Cyclo[18]carbon‐A new class of electron acceptor for organic solar cells applications, Journal of Molecular Structure,2023,IF:3.8
48. Prakash Muthuramalingam, Investigation of non-covalent interactions in Polypyrrole/Polyaniline/Carbon black ternary complex for enhanced thermoelectric properties via interfacial carrier scattering and π-π stacking,Journal of Colloid and Interface Science,2023,IF:9.9
49. Prakash Muthuramalingam, In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease,Molecular Simulation,2023,IF:2.1
50. Prakash Muthuramalingam, Compounds from diverse natural origin against triple‐negative breast cancer: A comprehensive review, Chemical Biology & Drug Design,2023,IF:3
51. Prakash Muthuramalingam, Theoretical studies on the role of water in ionic liquids at ZIF (IL@ZIF) complex and its effect on selective CO2 separation,Materials Today Sustainability,2023,IF:7.8
52. Prakash Muthuramalingam, Identification of indole-based natural compounds as inhibitors of PARP-1 against triple-negative breast cancer: A computational study,Journal of Biomolecular Structure and Dynamics,2023,IF:4.4
53. Prakash Muthuramalingam,Ti3C2 Quantum Dots Modified 3D/2D TiO2/g-C3N4 S-Scheme Heterostructures for Highly Efficient Photocatalytic Hydrogen Evolution,Applied Energy Materials,2023,IF:6.4
54. Prakash Muthuramalingam, Effect of mixtures of ionic liquids and water on the structure and stability of the insulin dimer: a combined DFT and MD simulation study,New Journal of Chemistry,2023,IF:3.3
55. Prakash Muthuramalingam, Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces,ChemPhysChem,2023,IF:2.9
56. Prakash Muthuramalingam, Holey carbon-nanotube-wrapped MXene for hydrogen evolution reactions and supercapacitor applications,International Journal of Hydrogen Energy,2023,IF:7.2
57. Prakash Muthuramalingam, Photocatalytic activities of cadmium(II) acetophenone thiosemicarbazone complex: Experimental and density functional theory based study, Inorganic Chemistry Communications,2023,IF:3.8
58. K. Iyakutti, Dr. V.J. Surya,Computational study of van der Waals interaction at the sub-nanometer scale and its influence on the molecular behavior under confinement conditions in graphene-2D h-BN heterostructure,International Journal of Quantum Chemistry,2023,IF:2.2
59. K. Iyakutti,Density functional study on electronic structure, magnetic and thermodynamic properties of YX′CrZ (X′ = Fe, Co; Z = As, Sb) quaternary Heusler alloys.Indian Journal of Physics,2023,IF:2
60. G Mathankumar, S Harish, M Krishna Mohan, P Bharathi, S Kamala Kannan, J Archana, M Navaneethan,Enhanced selectivity and ultra-fast detection of NO2 gas sensor via Ag modified WO3 nanostructures for gas sensing applications,Sensors and Actuators B: Chemical,2023,IF:8.4
61. Joseph Dona, J Archana, S Kamalakannan, M Prakash, K Hara, S Harish, M Navaneethan,Double charge polarity switching in Sb-doped SnSe for enhanced thermo-electric power generation,Journal of Alloys and Compounds,2023,IF:6.2
62. Varathan E,Investigation of Guest-Induced Flexibility in Pyrazine Derivative of ALFFIVE MOF via Molecular Simulation,Langmuir,2023,IF:4.3
63. Varathan E,Molecular interaction and corrosion inhibition of benzophenone and its derivative on mild steel in 1 N HCl: Electrochemical, DFT and MD simulation studies,Colloids and Surfaces A: Physicochemical and Engineering Aspects,2023,IF:5.2
64. Varathan E,Supramolecular cocrystals of dispiro-P3N3-dicarboxylic acid: Synthesis, structural characterization and hirshfeld surface analysis,Journal of Molecular Structure,2023,IF:3.8
65. Varathan E,Polarity-Induced Morphological Transformation with Tunable Optical Output of Terpyridine−Phenanthro[9,10‑d]imidazole-Based Ligand and Its Zn(II) Complexes with I−V Characteristics,ACS Omega,2023,IF:4.1
66. V. J. Surya, Rence P Reji,Unprecedented Multifunctionality in Novel Monophase Micro/Nanostructured Ti-Zn Alloy,Small,2023,IF:13.3
67. V. J. Surya, Rence P Reji, C B Sarath Kumar, Gobinath Marappan,First-Principles Density Functional Theory Calculations on the Potential of Sc2CO2 MXene Nanosheets as a Dual-Mode Sensor for Detection of Volatile Organic Compounds in Exhaled Human Breath,ACS Applied Nanomaterials,2023,IF:5.9
68. V. J. Surya, M. Elakia, Rence P Reji, C B Sarath Kumar,Adsorption Characteristics of Pristine and Defective SWCNTs towards F and Cl species: A Density Functional Theory Investigation Towards Water Quality Monitoring Applications,International Journal of Computational Materials Science and Engineering,2023,IF:1.3
69. V. J. Surya, Rence P Reji,A quantum chemical assessment on the sensing ability of porphyrins and phthalocyanines towards volatile organic compounds using density functional theory investigations,RSC Molecular Systems Design & Engineering (MSDE),2023,IF:3.6
70. Veerapandiyan Kandasamy,In-silico screening of phytochemical compounds in Caesalpinia bonducella L. seeds against the gene targets of ovarian steroidogenisis pathway,Journal of microbiology, biotechnology and food sciences,2023,IF:Impact Factor-0.9, Q3
71. Greeshma R,Tuning electronic and magnetic properties of FeRh alloy by chemical and physical method,Pramana,2023,IF:2.8
72. Mahaan R,Sulfur Oxidation State and Substituents Influenced Multifunctional Organic Luminophores in BTP Core for OLEDs: A Computational Study on RTP, TADF Emitter and Sensitizer,The Journal of Physical Chemistry A,2023,IF:2.9
73. Mahaan R,Converting Conventional Host to TADF Sensitizer and Hot-Exciton Emitter in Donor-Adamantane-Acceptor Triads for Blue OLEDs: A Computational Study,ChemPhotoChem,2023,IF:3.7
74. Betsy, K. B., Mehta*, S. K., Ananthavel, A., Kakkanattu, S. P., Purushotham, P., Seetha, C. J., & Peediakal, M. P,Role of tropical cyclones with varying intensities in the redistibution of aerosols,Atmospheric Pollution Research,2023,IF:4.83
75. Seetha C. J, Sanjay Kumar Mehta*, Sachin Philip Kakinada, Pooja Purushotham, K. B. Betsy and Musaid P.P,Characteristics of the atmospheric boundary layer during transient monsoon conditions,Theoretical and Applied Climatology,2023,IF:3.375
76. Kakkanattu, Sachin Philip, Mehta*, S. K. and D, Balasubrahamanyam and Rakesh, V. and Kesarkar, Amit P.,,Thermodynamic Structure of the Atmospheric Boundary Layer Over a Coastal Station in India for Contrasting Sky Conditions During Different Seasons.,Atmospheric Research,2023,IF:5.5
77. Mehta*, S. K., Ananthavel, A., V. Velu, T. Prabhakaran, G. Pandithurai and D. N. Rao,Characteristics of elevated aerosol layer over the Indian east coast, Kattankulathur (12.82oN, 80.04oE): A northeast monsoon region,,Science of The Total Environment,2023,IF:10.75
78. Mehta*, S. K., Ananthavel, A., Reddy, T. R., Ali, S., Mehta, S. B., Kakkanattu, S. P., … & Betsy, K. B,Indirect Response of the Temperature, Humidity, and Rainfall on the Spread of COVID-19 over the Indian Monsoon Region,Pure and Applied Geophysics,,2023,IF:2.335
79. Kakkanattu, S. P., Mehta*, S. K., Purushotham, P., Betsy, K. B., Seetha, C. J., & Musaid, P. P.,Sachin K Philip,Continuous monitoring of the atmospheric boundary layer (ABL) height from micro pulse lidar over a tropical coastal station, Kattankulathur (12.82° N, 80.04° E),Meteorology and Atmospheric Physics,2023,IF:2.065
80. Seetha C J,”Characteristics of the atmospheric boundary layer=during transient conditions of the Indian summer monsoon”,Theoratical and applied Climatology,2023,IF:3.4
81. Betsy K B,Roles of tropical cyclones with varying intensities in the re-distribution of aerosols,Atmospheric Pollution Research,2023,IF:4.83
82. Gayathri Devi,Graphene Nanoribbon,AIU-Anveshan: Student Research Convention 2023,Poster
83. S. Gayathri Devi,Effect of doping in Zigzag and Armchair Graphene Nanoribbon using Density Functional Theory,7 International Conference on Nanoscience and Nanotechnology,2023,Poster
84. Gayathri Devi,Doping-induced bandgap tuning in armchair graphene nanoribbons and its impact on electron transport properties on ZAPn- A DFT study,Surfaces and Interfaces,2023,IF:6.2
85. Gayathri Devi,Electron Transport studies of Zigzag Graphene Nanoribbon Doped with B,N, and P using Density Functional Theory,International Conference on Thin Films and Nanotechnology-Knowledge, Leadership and Commercialization,2023,IF:Poster
86. Gayathri J K,Effect of Chalcogenophenes on Chiroptical Activity of Twisted Tetracenes: Computational Analysis, Synthesis and Crystal Structure Thereof,molecules ,2023,IF:4.6
87. Evangeline David,Origin of Optoelectronic Contradictions in 3,4-Cycloalkyl[c]-chalcogenophenes: A Computational Study Circularly Polarized luminescence(CPL) from solution and aggregation in benzotriazole based small molecules and polymers,MDPI(Polymers),2023,IF:6

1. Deepthi Padmanabhan, Adil Lateef, Purushothaman Natarajan, Senthilkumar Palanisamy,De novo transcriptome analysis of Justicia adhatoda reveals candidate genes involved in major biosynthetic pathway,Molecular Biology Reports, ,2022
2. Deepthi Padmanabhan,  Purushothaman Natarajan, Senthilkumar Palanisamy,Integrated Metabolite and Transcriptome Profiling-Mediated Gene Mining of Sida cordifolia Reveals Medicinally Important Genes,Genes,2022
3. Hepsibah Priyadarshini, V. Sudha* and S. Harinipriya,Computational mechanistic insights on Ag2O as a host for Li in lithium-ion batteries,Phys. Chem. Chem. Phys,Battery Material & Mechanism,2022
4. Abhinandan Patra, Monirul Shaikh, Saurabh Ghosh, Dattatray J Late, Chandra Sekhar Rout,MoWS 2 nanosheets incorporated nanocarbons for high-energy-density pseudocapacitive negatrode material and hydrogen evolution reaction,Sustainable Energy & Fuels,2022,IF:6.367
5. TR Naveen Kumar, M Swamynadhan, Saurabh Ghosh, B Neppolian,Boron-induced oxygen vacancies for methanol oxidation reaction: selectivity towards formate via non-noble metals,Sustainable Energy & Fuels,2022,IF:6.367
6. Mukaddar Sk, Saurabh Ghosh,Understanding the role of 5d electrons in ferromagnetism and spin-based transport properties of K 2 W (Cl/Br) 6 for spintronics and thermoelectric applications,RSC advances,2022,IF:3.361
7. Monirul Shaikh, Alessandro Stroppa, Saurabh Ghosh,Defect induced ferromagnetism in a two-dimensional metal− organic framework,Journal of Magnetism and Magnetic Materials,2022,IF:2.993
8. Shrabani Panigrahi, Mukaddar Sk, Santanu Jana, Saurabh Ghosh, Jonas Deuermeier, Rodrigo Martins, Elvira Fortunato,Tailoring the interface in high performance planar perovskite solar cell by ZnOS thin film,ACS Applied Energy Materials,2022,IF:6.959
9. Mukaddar Sk, Saurabh Ghosh,First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs2Tl(As/Sb)I6,International Journal of Energy Research,2022,IF:5.164
10. Gourav, Mukaddar Sk, Krishnamoorthy Ramachandran, Saurabh Ghosh,First‐principles investigation of Rb2Ag(Ga/In)Br6 for thermoelectric and photovoltaic applications,International Journal of Quantum Chemistry,2022,IF:2.444
11. Darin Joseph, Monirul Shaikh, Sathiyamoorthy Buvaneswaran, Trilochan Sahoo, Ayana Ghosh, Saurabh Ghosh,First-Principles Study of Ferroelectric and Optical Properties in Derivatives of Thiourea,The Journal of Physical Chemistry C,2022,IF:4.126
12. Ayana Ghosh, Gayathri Palanichamy, Dennis P Trujillo, Monirul Shaikh, Saurabh Ghosh,Insights into cation ordering of double perovskite oxides from machine learning and causal relations,Chemistry of Materials,2022,IF:10.508
13. Mukaddar Sk, Saurabh Ghosh,16.35% efficient Cs2GeSnCl6 based heterojunction solar cell with hole-blocking SnO2 layer: DFT and SCAPS-1D simulation,Optik,2022,IF:3.1
14. Abinaya Stalinraja, Keerthiga Gopalram, Srinivasadesikan Venkatesan, MJ Swamynathan, Saurabh Ghosh, Tamilmani Selvaraj,Electrochemical reduction of CO2 on Cu doped titanium nanotubes—an insight on ethylene selectivity,Electrochimica Acta,2022,IF:6.901
15. Rodrigo Ferreira, Monirul Shaikh, Suresh Kumar Jakka, Jonas Deuermeier, Pedro Barquinha, Saurabh Ghosh, Elvira Fortunato, Rodrigo Martins, Santanu Jana,Bandlike Transport in FaPbBr3 Quantum Dot Phototransistor with High Hole Mobility and Ultrahigh Photodetectivity,Nano Letters,2022,IF:10.8
16. Kathirvel Venugopal,”Pressure-driven thermoelectric properties of defectchalcopyrite structured ZnGa2Te4: ab initio study”.RSC advances,2022,IF:4.04
17. Kathirvel Venugopal,Thermoelectric power factor of MnSb2X4 (X= S, Se) spinel chalcogenides–A DFT study,Computational Materials Science,2022,IF:3.3
18. Kathirvel Venugopal,Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material,Journal of Alloys and Compounds,2022,IF:6.2
19. Jayabrata Das,Sangya Bhattacharjee,Electropotential-inspired star-shaped gold nanoconfined multiwalled carbon nanotubes: A proof-of-concept electrosensoring interface for lung metastasis biomarkers,ACS Applied Bio Materials,2022,IF:4.7
20. Poornimadevi C,Ab Initio Study of Electronic Properties on WS2 Monolayer and Transition Metal Doped WS2,ECS Journal of Solid State Science and Technology,2022,IF:2.2
21. T Sahoo,”First-Principles Study of Ferroelectric and Optical Properties in 2 Derivatives of Thiourea”,Journal of Physical Chemistry C,2022,IF:3.7
22. Prakash Muthuramalingam,Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study,Chemosphere,2022,IF:8.8
23. Prakash Muthuramalingam,Identification of a Grotthuss proton hopping mechanism at protonated polyhedral oligomeric silsesquioxane (POSS) – water interface,Journal of Colloid and Interface Science,2022,IF:9.9
24. Prakash Muthuramalingam,Synthesis and antiproliferative activity of novel organometallic cobalt(III) complex encapsulated in polydiacetylene-phospholipid nanoformulation,Inorganica Chimica Acta,2022,IF:2.8
25. Prakash Muthuramalingam,Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study,Computational and Theoretical Chemistry,2022,IF:2.8
26. Prakash Muthuramalingam,Antiviral activities of natural compounds and ionic liquids to inhibit the Mpro of SARS-CoV-2: a computational approach,RSC Advances,2022,IF:3.9
27. Prakash Muthuramalingam,Boron-Induced Cationic Vacancy on Copper Cobalt Oxide toward Formate Selectivity: New Insights into Methanol Oxidation Reaction,ACS Applied Energy Materials,2022,IF:6.4
28. Prakash Muthuramalingam,Role of Functional Groups in ILs Decorated Au (111) Surface for CO2 Capture and Activation: A First Principle Approach,ECS Transactions,2022,IF:0.63
29. Prakash Muthuramalingam,The Inhibition Activity of Natural Products Against Host and Viral Proteins Of SARS-Cov-2: Computational Perspective,ECS Transactions,2022,IF:0.63
30. Prakash Muthuramalingam,Screening of Suitable Size/Pore Dependent IL/UiO-66 Composite for Selective Gas Separation Application,ECS Transactions,2022,IF:0.63
31. Prakash Muthuramalingam,Design of Ascorbic Acid Eutectic Mixtures With Sugars to Inhibit Oxidative Degradation,Frontiers in Chemistry,2022,IF:5.5
32. Prakash Muthuramalingam,Enhancing the thermoelectric performance by defect structures induced in p-type polypyrrole-polyaniline nanocomposite for room-temperature thermoelectric applications,Journal of Materials Science: Materials in Electronics,2022,IF:2.8
33. Prakash Muthuramalingam,Role of Functional Groups in an Ionic Liquid Decorated Au(111) Surface for CO2 Capture and Activation: A First Principle Approach,Journal of Electrochemical Society,2022,IF:3.9
34. Prakash Muthuramalingam,Counteractive Effects of Choline Geranate (CAGE) ILs and Ethanol on Insulin’s Stability-A Leap Forward towards Oral Insulin Formulation,Molecules,2022,IF:4.6
35. Prakash Muthuramalingam,Fragmentation dynamics of CH3Clq+ (q = 2,3): theory and experiment,Physical Chemistry Chemical Physics,2022,IF:3.3
36. Prakash Muthuramalingam,Effect of end groups on fluorene based dyes without carboxyl anchors as efficient co-sensitizer for retarding charge recombination in DSSC applications,Optical Materials,2022,IF:3.9
37. K. Iyakutti,Investigation of optoelectronic properties of AgIn1−xGaxY2 (Y = Se, Te), Indian Journal of Physics,2022,IF:2
38. K. Iyakutti, Dr. V.J. Surya,Effects of nanostructures on the hydrogen storage properties of MgH2 – A first principles study,Computational Condensed Matter,2022,IF:2.1
39. K. Iyakutti,First principles study of Co and Ni based half Heusler alloys,Materials Science in Semiconductor Processing,2022,IF:4.1
40. K. Iyakutti, Dr. V.J. Surya,Angular Momentum and Orbital Degrees of Freedom of s Electrons in an Atom—A New Quantum Theoretical Insight,Journal of Applied Mathematics and Computation,,2022
41. Bharathi P, Harish S. Mathankumar G, Krishna Mohan M, Archana J, Kamalakannan S, Prakash M, Shimomura M, Navaneethan M.,Solution processed edge activated Ni-MoS2 nanosheets for highly sensitive room temperature NO2 gas sensor applications,Applied Surface Science,2022,IF:6.7
42. Kamarajar Prakash, Santhanakrishnan Harish, Shanmugasundaram Kamalakannan, Thirumalaisamy Logu, Masaru Shimomura, Jayaram Archana, Mani Navaneethan,Perspective on ultrathin layered Ni-doped MoS2 hybrid nanostructures for the enhancement of electrochemical properties in supercapacitors,Journal of Energy Chemistry,2022,IF:13.1
43. Varathan E,Experimental investigation into the π-conjugated HT-g-C3N4/MoS2 (X) evokes the electron transport in type-II heterojunction to achieve high photocatalytic antibiotic removal under visible-light irradiation,Separation and Purification Technology,2022,IF:12.7
44. Varathan E,Chemical bonding in actinyl(V/VI) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigation,Dalton Trans,2022,IF:4
45. Varathan E,Why trans and not cis? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene†,Phys. Chem. Chem. Phys,2022,IF:3.3
46. Varathan E,Iodo-sulphonylation of 1,6-enynones: a metal-free strategy to synthesize N-substituted succinimides,Organic & Biomolecular Chemistry,2022,IF:3.2
47. Varathan E,Design and development of imidazo[4,5-f] [1,10] phenanthroline-Zn(II) based fluorescent probes for specific recognition of ATP with tunable optical responses and probing the enzymatic hydrolysis of ATP by alkaline phosphatase,New J. Chem.,2022,IF:3.59
48. Chandela, Rahul, Dhananjay Jade, Surender Mohan, Ridhi Sharma, and Shobana Sugumar,Identification of Therapeutic Drug Target of Stenotrophomonas maltophilia Through Subtractive Genomic Approach and in-silico Screening Based on 2D Similarity Filtration and Molecular Dynamic Simulation,Combinatorial Chemistry & High Throughput Screening ,2022,Novel inhibitors against S.maltophilia
49. Sreenithya K. H, Dhananjay Jade, Michael A. Harrison & Shobana Sugumar,Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia,Journal of Molecular Modeling ,2022,This compound can act as a potent natural inhibitor for L1 β-lactamase.
50. V. J. Surya, Rence P Reji, Gobinath Marappan,VOCs adsorption induced surface potential changes on phthalocyanines: A combined experimental and theoretical approach towards food freshness monitoring,Materials Letters,2022,IF:3
51. V. J. Surya, Rence P Reji, C B Sarath Kumar,Tuning the π‑Conjugation of 2‑Thiohydantions toward a Rigorously Defined Detection of Volatile Organic Compounds by Surface Photovoltage,ACS Applied Electronic Materials,2022,IF:4.7
52. V. J. Surya, Rence P Reji, C B Sarath Kumar, Gobinath Marappan,Hydration of amino acids: An investigation using density functional theory,IOP Conference Series: Materials Science and Engineering,2022
53. V. J. Surya, Rence P Reji, C B Sarath Kumar, Gobinath Marappan,Hydration effect of selected atmospheric gases with finite water clusters: A quantum chemical investigation towards atmospheric implications,Chemosphere,2022,IF:8.8
54. K. Iyakutti, Dr. V.J. Surya,Effects of nanostructures on the hydrogen storage properties of MgH2 – A first principles study,Computational Condensed Matter,2022,IF:2.1
55. Ali, S., Mehta*, S.K., Ananthavel, A., and Reddy, T. V. R.,Temporal and vertical distributions of the occurrence of the cirrus clouds over the coastal station in the Indian monsoon region,Atmospheric Chemistry and Physics,2022,IF:6.3
56. Annamalai, V & Mehta*, S. K,Extreme Variability of the Tropical Tropopause over the Indian Monsoon Region.,Climate Dynamics,2022,IF:4.705
57. .Dr. Anjan Bedi,Synthesis of 4,4′-Dibutyl-5,5′-di(thiophen-3-yl)-2,2′-bithiazole for applications toward organic electronic materialNovel Series of Diaminoanthraquinone-Based π-Extendable Building Blocks with Tunable Optoelectronic Properties,””materials today:proceedingsmaterials today:proceedings””,2022IF:3.2″
58. Ganesh M, Cyclopenta[c]thiophene- and Diketopyrrolopyrrole-Based Red-Green-Blue Electrochromic Polymers,ACS omega Thieme(Organic Materials),2022,IF:4.1

1. J. Arockia Selvi Bifunctional properties of Acacia concinna pod as a natural surfactant-based eco-friendly benign corrosion inhibitor towards carbon steel protection in saline medium: Experimental and theoretical research ,Journal of Environmental Chemical Engineering 2021, IF: 2.41.
2. J. Arockia Selvi,”Effect of alkyl chain length on the corrosionEffect of alkyl chain length on the corrosioninhibition of mild steel in a simulated hydrochloricacid medium by a phosphonium based inhibitorinhibition of mild steel in a simulated hydrochloricacid medium by a phosphonium based inhibitor”,Journal of Adhesion Science and Technology, 2021,IF: 2.4
3. Monirul Shaikh, Aafreen Fathima, MJ Swamynadhan, Hena Das, Saurabh Ghosh,Investigation into cation-ordered magnetic polar double perovskite oxides,Chemistry of Materials,2021 ,IF:10.508
4. Duo Wang, Monirul Shaikh, Saurabh Ghosh, Biplab Sanyal,Duo Wang, Monirul Shaikh, Saurabh Ghosh, Biplab Sanyal,Physical Review Materials,2021, IF:3.989
5. MJ Swamynadhan, Saurabh Ghosh,Designing multifunctional two-dimensional layered transition metal phosphorous chalcogenides,Physical Review Materials,2021 ,IF:3.989
6. Monirul Shaikh, Soumyajit Ghosh, Saurabh Ghosh,Strain engineered structural and electronic properties of an organic-crystal through first-principles calculations,Materials Letters,2021,IF:3.423
7. Kathirvel Venugopal,Thermoelectric properties of Lenaite: A first principles study,Materials Letters,2021,IF:3
8. Siva Krisna Reddy, Numerical simulations over a three-body launch vehicle for incompressible flows,Journal of Physics: Conference Series,Performed simulations helped in getting sponsered project from VSSC ISRO,, 25th October, 2021
9. Siva Krisna Reddy, Prediction of Drag Coefficient of a Base Bleed Artillery Projectile at Supersonic Mach Number,Journal of Physics: Conference Series,Performed simulations helped in getting sponsered project from VSSC ISRO,, 25th October, 2021
10. Siva Krisna Reddy,Computation of Three-Dimensional Transonic Flow fields over a three-body launch Vehicle Configuration for Low Angle of Attack Conditions,Journal of Physics: Conference Series,Performed simulations helped in getting sponsered project from VSSC ISRO,, 25th October, 2021
11. Iyappan.Identification of noval non-coding RNAs in Rhizoctonia solani through mining of transcriptomic data. Journal of applied biology and biotechnology,Journal of applied biology and biotechnology,Journal Publication,2021
12. Iyappan,Genomic characterization of Enterobacter xiangfangensis STP-3: Application to real time petroleum oil sludge bioremediation,Microbiological Research,Journal Publication,2021
13. J Preetha Roselyn,Development and Real Time Implementation of Intelligent Holistic Power Control for Stand Alone Solar Photovoltaic Generation System,Computers and Electrical Engineering,SCI INDEX,2021
14. J Preetha Roselyn,Anomaly Detection in Multivariate Streaming PMU Data using Density Estimation Technique in Wide Area Monitoring System,Expert systems with applications,SCI INDEX,2021
15. Prakash Muthuramalingam,Tuning Diffusion Permeability of an Anti-Retroviral Drug Emtricitabine, via Multicomponent Crystallizations,Crystal Growth & Design,2021,IF:3.8
16. Prakash Muthuramalingam,Incorporation of organic additives with electron rich donors (N, O, S) in gelatin gel polymer electrolyte for dye sensitized solar cells,Solar Energy,2021 ,IF:6.7
17. Prakash Muthuramalingam,Vanadium silicon-oxyfluoride nanowires for lithium storage systems: A perfect synergy for dynamic simple spot synthesis,Materials Science and Engineering B: Solid-State Materials for Advanced Technology,2021 ,IF:3.4
18. Prakash Muthuramalingam,Enhancement of Second-Order Nonlinear Optical Properties of Centrosymmetric Ferrocenyl Borasiloxane by a Broken-Symmetry Approach,The Journal of Physical Chemistry C,2021, IF:3.7
19. Prakash Muthuramalingam,Novel SeS2-loaded Co MOF with Au@PANI Comprised Electroanalytical Molecularly Imprinted Polymer-based Disposable Sensor for Patulin Mycotoxin,Biosensors and Bioelectronics,2021,IF:12.6
20. Prakash Muthuramalingam,Sodium ion intercalation and multi redox behavior of a Keggin type polyoxometalate during [PMo10V2O40]5− to [PMo10V2O40]27− as a cathode material for Na-ion rechargeable batteries,RSC Advances,2021,IF:3.9
21. Prakash Muthuramalingam,Ionic liquid incorporation in zeolitic imidazolate framework-3 for improved CO2 separation: A computational approach,Applied Surface Science,2021,IF:6.7
22. Prakash Muthuramalingam,Effect of functional group in the zeolitic imidazolate framework for selective CH4/CO and CO/N2 separation: A theoretical study,Materials Letters,2021,IF:3
23. Prakash Muthuramalingam,Isostructural cocrystals of metaxalone with improved dissolution characteristics,RSC Advances,2021,IF:3.9
24. Prakash Muthuramalingam,Correlation Study on Biopolymer-Blended Cobalt and Iodine Gel Electrolytes to Enhance the Efficiency of Natural Dye-Based DSSCs,Energy & Fuels,2021,IF:5.3
25. Prakash Muthuramalingam,The molecular mechanism behind the stabilization of insulin by choline and geranate (CAGE) ionic liquids – computational insights into oral insulin drug formulation,Physical Chemistry Chemical Physics,2021,IF:3.3
26. K. Iyakutti, Dr. V.J. Surya,18 and 12 – Member carbon rings (cyclo[n]carbons) – A density functional study,Materials Science and Engineering: B,2021,IF:4.7
27. K. Iyakutti,Electronic structure, elastic, optical and thermal properties of chalcopyrite CuBY2 (B= In, Ga , In0.5 Ga0.5; Y= S, Se, Te) solar cell compounds,Materials Today Communications,2021,IF:3.8
28. K. Iyakutti,Electronic structure, magnetic, optical and transport properties of half-Heusler alloys RhFeZ(Z=P, As, Sb, Sn, Si, Ge, Ga, In, Al) – a DFT study,v,Phase Transitions,2021 IF:1.6
29. K. Iyakutti,Electronic Structure and Optical Properties of CsPbF3−yIy (y = 0, 1, 2) Cubic,ACTA PHYSICA POLONICA A,2021,IF:0.7
30. Sharma, Ridhi, Dhananjay Jade, Surender Mohan, Rahul Chandel, and Shobana Sugumar,In-silico virtual screening for identification of potent inhibitor for L2-β-lactamase from Stenotrophomonas maltophilia,Journal of Biomolecular Structure and Dynamics,β-Lactamase potent inhibitors for S. maltophilia.2021
31. V. J. Surya, Gobinath Marappan,Naphthalene appended diketopyrrolopyrrole derivatives functionalized on ZnO nanostructures: An investigation on gas adsorption induced surface potential changes at room temperature,Materials Letters,2021,IF:3
32. Reddy, T. R., Mehta*, S. K., Ananthavel, A., Ali, S. & Rao, D. N.,Evolution of the planetary boundary layer and its simulation over a tropical coastal station Kattankulathur (12.83º N, 80.04º E),Theoretical and Applied Climatology,2021,IF:3.375
33. Aravindhavel, A., Mehta*, S. K., Ali, S., Reddy, T. R., Annamalai, V., & Rao, D. N,Micro Pulse Lidar measurements in coincidence with CALIPSO overpasses: Comparison of tropospheric aerosols over Kattankulathur (12.82 oN, 80.04 oE),Atmospheric Pollution Research,2021,IF:4.83
34. Ananthavel, A., Mehta*, S. K., Reddy, T. R., Ali, S., & Rao, D. N,Vertical distributions and columnar properties of the aerosols during different seasons over Kattankulathur (12.82 oN, 80.04 oE): A semi-urban tropical coastal station,Atmospheric Environment,2021,IF:4.798
35. Gayathri Devi,Ab Initio Study of Electronic Properties of Zigzag and Armchair Graphene Nanoribbon doped with B,N, and P,International Conference on Nanoscience and Nanotechnology (ICONN 2021),Poster
36. Gayathri Devi,Effect of Doping on Structure and Electronic properties on AGNR – A DFT Study,Virtual International Conference on Hierarchically Structured Materials – 2021,Oral
37. Gayathri Devi,Ab initio study on electronic properties of zigzag graphene nanoribbon doped with B,N, and P,ECS Journal of Solid state science and technology,2021,IF:2.2
38. Gayathri Devi,First Principle Study on Armchair Graphene Nanoribbon doped with B,N, and P Using Density Functional Theory,International Conference On Advanced Materials And Mechanical Characterization (ICAMMC-2021),Poster
39. Deepak Kumar, C.Hepsibah Priyadarshini, V. Sudha, Jositta Sherine, S. Harinipriya, Samanwita Pal,Investigation of adsorption behavior of anticancer drug on zinc oxide nanoparticles: A Solid state NMR and Cyclic Voltammetry (CV) analysis,J. Pharmaceutical Sciences,Drug delivery system,2021
40. Samadhan Kapsea, Shazia Janwari, Umesh V. Waghmare, Ranjit Thapa*, Energy Parameter and Electronic Descriptor for Carbon Based Catalyst Predicted using QM/ML, Applied Catalysis B: Environmental, 286, 2021 *Corresponding Author IF: 16.683
41. Anjana Tripathi and Ranjit Thapa*, Promoting reactivity of graphene-based catalysts to achieve LH mechanism for CO oxidation, Catalysis Today, 2021 *Corresponding Author IF: 5.825
42. Munu Borah, Anirban Sikdar, Samadhan Kapse, Abhisek Majumdar, Pronoy Dutta, Golam Masud Karim, Sujit Deb, Ranjit Thapa*, Uday Narayan Maiti* Stable and boosted oxygen evolution efficiency of mixed metal oxide and borate planner heterostructure over heteroatom (N) doped electrochemically exfoliated graphite foam, Catalysis Today, 2021 *Corresponding Author IF: 5.825
43. Lakshmanan, Deepak S. Gavali, Ranjit Thapa, Debabrata Sarkar, Synthesis of CTAB Functionalized Large-Scale Nanofibers Air Filter Media for Efficient PM2.5 Capture Capacity with Low Airflow Resistance, ACS Applied Polymer Materials, 2021
44. Avishek Dey, Gauthaman Chandra bose, Lois A.O.Damptey, E.S.Erakulan, Ranjit Thapa, Siarhei Zhuk, Goutam Kumar Dalapati, Seeram Ramakrishna, Nicholas St. J.Braithwaite, Amir Shirzadi, Satheesh Krishnamurthy, Cu2O/CuO heterojunction catalysts through atmospheric pressure plasma induced defect passivation, Applied Surface Science, 541, 2021, 148571. IF: 6.182
45. Deepak S. Gavali and Ranjit Thapa, Synergetic effect of localized and delocalized π electron on Li storage properties of Si/C heterostructures, CARBON, 171, 2021, 257. *Corresponding Author IF: 8.821
46. Chandreswar Mahata; Siddhartha Ghosh; Sandipan Chakraborty; Laxmi Narayana Patro; Anjana Tripathi; Ranjit Thapa; Seeram Ramakrishna; Sungjun Kim; Goutam Kumar Dalapati, Charge Trapping Characteristics of Sputter-AlOx/ALD-Al2O3/Epitaxial-GaAs Based Nonvolatile Memory, Journal of Electronic Materials, 2021. IF: 1.774
47. Designing multifunctional two dimensional layered Van der Waals transition metal phosphorous chalgogenides”, – M J Swamynadhan and Saurabh Ghosh*, 2021, Physical Review Materials, IF= 3.55
48. An investigation into cation ordered magnetic polar double perovskite oxides Aafreen Fathima, Monirul Shaikh, M J. Swamynadhan Hena Das andSaurabh Ghosh*, 2021 Chemistry of Materials, 2021, IF = 9.94
49. Prediction of new half-metallic ferrimagnetic quadruple perovskites ACu3Fe2Re2O12 (A=Ca, Sr, Ba, Pb, Sc, Y, La) with high Curie temperatures”-Duo Wang, Monirul Shaikh ,Saurabh Ghosh and Biplab Sanyal Physical Review Materials, 2021 IF= 3.55
50.  

1. Ferrocene conjugated donor-acceptor malononitrile dimer: Synthesis, theoretical calculations, electrochemical, optical and nonlinear optical studies. Prabu, S., David, E., Viswanathan, T., Jinisha, J.S.A., Richa, M.; Maiyelvaganan, K. R., Prakash, M., Palanisami, N. J. Mol. Structure, 1202, 2020, 127302. IF: IF: 2.463.

2. Mechanistic Study of the [2+2] Cycloaddition Reaction of Cyclohexenone and its Derivatives with Vinyl Acetate.Mohammad-Salim, H. A., Abdallah, H. H., Maiyelvaganan, K. R., Prakash, M., Hochlaf, M. Theor. Chem. Acc., 19, 2020, 139. IF: 1.498.  

3. High energy density of multivalent Glass-Ceramic cathodes for Li-ion rechargeable cells and as an efficient photocatalyst for organic degradation.Preethi, K. K., Senthil, C. Priyadarshini, M., Kamalakannan, S., Prakash, M., Vinesh, V., Neppolian, B., Ganesh, V., Lee, C. W., Kumaran, V. Energy Storage, 133, 2020, 1-15.

4. High Energy Storage of Li-ions on Keggin-type Polyoxometalate as Electrodes for Rechargeable Lithium Batteries. Priyadarshini, M., Shanmugan, S., Preethi, K. K., Thomas, A., Prakash, M., Senthil, C., Lee, C. W., Kumaran, V. J. Phys. Chem. Solids, 142, 2020, 109468. IF: 3.442.

5. Twisted Eigen Can Induce Proton Transfer at a Hydrophobic-Hydrophilic Interface. Maiyelvaganan, K. R., Kumar, R. M. and Prakash, M. Phys. Chem. A. 124, 2020, 3364-3373. IF: 2.600

6. Design and synthesis of the D-π-A structured co-adsorbents with Phenanthraquinone core and its application in Dye-sensitized solar cells. Karthika, P., Ganesan, S., Kamalakannan, S., Prakash, M. Phys. Chem. C. 124, 2020, 9886-9899. IF: 4.189. 

7. The first microsolvation step for furans: New experiments and benchmarking strategies. Gottschalk, H. C., Poblotzki, A., Fatima, M., Obenchain, D. A., Pérez, C., Antony, J., Auer, A. A., Baptista, L., Benoit, D. M., Bistoni, G., Bohle, F., Dahmani, R., Firaha, D., Grimme, S., Hansen, A., Harding, M. E., Hochlaf, M., Holzer, C., Jansen, G., Klopper, W., Kopp, W. A., Krasowska, M., Kröger, L. C., Leonhard, K., Al-Mogren, M. M., Mouhib, H., Neese, F., Pereira, M. N., Prakash, M.,Ulusoy, I. S., Mata, R. A., Suhm, M. A.. Schnell, M. J. Chem. Phys. 152, 2020, 164303 (Featured Article in JCP). IF: 2.991.

8. Benchmark Studies on Protonated Benzene (BZH+) and Water (Wn, n= 1– 6) Clusters: A Comparison of Hybrid DFT with MP2/CBS and CCSD(T)/CBS Methods. Maiyelvaganan, K. R., Kumar, R. M., Prakash, , Subramanian, V. Theor. Chem. Acc., 139, 2020, 147. IF: 1.498

9. Inclusion induced water solubility and binding investigation of acenaphthene-1,2-dione with p-sulfonatocalix[4]arene. Senthilkumaran, M.,Saravanan, C., Ashwin, BCM. A., Shanmugavelan, P., Mareeswaran, P. M., Prakash,  J. Incl. Phenom. Macro. 98, 2020, 105–115. IF: 1.560.

10. A Combined DFT and MD Simulation Studies of Protein Stability on Imidazolium Cation-Water Clusters (ImH+Wn) with Aromatic Amino Acids.Palanisamy, K., Prakash, RajaPandian, V. New J. Chem. 44, 2020, 17912–17923. IF: 3.288.

11. .  Selection of suitable ZIF-8/ionic liquid (IL) based composite for the selective CO2capture: The role of anions at the interface. Thomas, A., Prakash M. RSC Advances 10, 2020, 39160–39170. IF: 3.070.

12. The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches. A. Thomas and Prakash J. Phys. Chem. C 124, 2020, 26203−26213. IF: 4.189.

13. An approach on novel bio polymer unified inexpensive N, O, S based concise structured additives turn as gel polymer electrolytes for an efficient firm-Dye sensitized solar cells. Abisharani, J. M., Balamurugan, S., Thomas, A., Devikala, S., Arthanareeswari, M., Ganesan, S., Prakash, Solar Energy 2020, (Just Accepted). IF: 4.608.

14. R, Shwetharani, Samadhan Kapse, Ranjit Thapa, D H, Nagaraju; Balakrishna, R. Geetha, Dendritic Ferroselite (FeSe2) with 2D Carbon Based Nanosheets of rGO and g-C3N4 as Efficient Catalysts for Electrochemical Hydrogen Evolution, ACS Applied Energy Materials, 3, 2021, 12682–12691, IF: 4.473

15. Indrajit M. Patil, Samadhan Kapse, Haridas Parse, Ranjit Thapa, Gunther Andersson, Bhalchandra Kakade, 2D/3D Heterostructure of h-BN/reduced Graphite Oxide as a Remarkable Electrode Material for Supercapacitor, Journal of Power Sources, 479, 2020, 229092. IF: 8.247

16. Karmakar, Alka B. Garg, Mrinmay Sahu, Anjana Tripathi,  Goutam Dev Mukherjee,  Ranjit Thapa, and  D. Behera, Pressure-induced octahedral tilting distortion and structural phase transition in columbite structured NiNb2O6, Journal of Applied Physics 128, 2020, 215902. IF: 2.286

17. Anjana Tripathi, Chavana Hareesh, S. Sinthika, Gunther Andersson, Ranjit Thapa, CO Oxidation on Pt based Binary and Ternary Alloy Nanocatalysts: Reaction Pathways and Electronic Descriptor, Applied Surface Science, 528, 2020, 146964. *Corresponding Author IF: 6.182

18. Puspendu Guha, Bishnupad Mohanty, Ranjit Thapa, R Kadam, P. Satyam, Bikash Kumar Jena, Defects Engineered MoO2 Nanostructures as an Efficient Electrocatalyst for Oxygen Evolution Reaction, ACS Applied Energy Materials, 3, 2020, 5208. IF: 4.473

19. E S Erakulan, Mathan Kumar E, Puru Jena, Ranjit Thapa, B2H6 splitting on catalytic surfaces and role of BH3 towards hydrogen spillover, Journal of Power Sources, 2020, 455, 227973. *Corresponding Author, IF: 8.247

20. Subrata Karmakar, B. Raviteja, C. D. Mistari, V. Parey, R. Thapa, M. More, D. Behera, Superior Field Emission and Alternating Current Conduction Mechanisms for Grains and Grain Boundaries in an NiO-[CdO]2 Nanocomposite, Journal of Physics and Chemistry of Solids, 142, 2020, 109462 [IF: 3.442]

21. Shreya Sarkar, Lakshay Dheer, C. P. Vinod, Ranjit Thapa, Umesh V. Waghmare and Sebastian C. Peter, Stress Induced Electronic Structure Modulation of Mnincorporated, Ni2P Leading to Enhanced Activity for Water- Splitting, ACS Applied Energy Materials, 3, 2020, 1271-1278. IF: 4.473

22. Himanshu Saini, M. V. Jyothirmai, Umesh V. Waghmare, Ranjit Thapa, Role of van der Waals interaction to enhance the photon absorption capability of MoS2/2D heterostructures, Physical Chemistry Chemical Physics, 22, 2020, 2775-2782 *Corresponding Author IF: 3.43

23. Subrata Karmakar, Vanshree Parey, Chetan Mistari, Ranjit Thapa, Mahendra More, and Dhrubananda Behera, Electric Field Emission and Anomalies of Electrical conductivity above room temperature in Heterogeneous NiO-SnO2 Nano-Ceramic Composites, Journal of Applied Physics, 127, 2020, 034102. IF: 2.286

24. Subrata Karmakar, Vanshree Parey, Chetan Mistari, Ranjit Thapa, Mahendra More, and Dhrubananda Behera, Fowler-Nordheim Law Correlated Improved Field Emission in Self-Assembled NiCr2O4 Nanosheets, physica status solidi (a) – applications and materials science, 217, 2020, IF: 1.759

25. Ambika Ray, Tanmoy Basu, Banarji Behera, Deepak S. Gavali, Ranjit Thapa, Pratibindhya Nayak, Structural, dielectric, electrical properties of Nd doped double perovskite ceramics and variation of density of states upon doping, Materials Chemistry and Physics, 239, 2020, 122250. IF: 3.408

26. ”Strain Tuned Properties of Hybrid Improper Ferroelectric Superlattices through First- Principles and Machine Learning”- Monirul Shaikh, Madhusudan Karmakar and Saurabh Ghosh*,−  Rev. B.101 (5), 054101 (2020, Impact Factor 3.67)

1. Lower melting pharmaceutical cocrystals of metaxalone with carboxamide functionalities. Gohel, S. V., Sanphui, P., Singh, G. P., Bhat, K., Prakash, M. Mol. Structure, 1178, 2019, 479-490. IF: 2.463.

2. Influence of Synthesized Thiourea Derivatives as a Prolific Additive with Tris(1,10-phenanthroline)cobalt(II/III)bis/tris(hexafluorophosphate)/Hydroxypropyl Cellulose Gel Polymer Electrolytes on Dye-Sensitized Solar Cells. Pranavamoorthy, K., Thomas, A., Rani, T. M. S., Prakash, M.,Ganesan, S. Electrochimica Acta, 298, 2019, 237-247. IF: 6.215.

3. Green synthesis of fluorescent carbon quantum dots from Eleusine coracana and their application as a fluorescence ‘turn-off’ sensor probe for selective detection of Cu2+. Murugan, N., Prakash, M.,Jayakumar, M., Sundramurthy, A., Sundramoorthy, A. K. Appl. Surf. Science 476, 2019, 468–480. IF: 6.182.

4. Theoretical Insights into the Role of Water Molecules in the Guanidinium-Based Protein Denaturation Process in Specific to Aromatic Amino Acids. Balamurugan, K., Prakash,, Subramanian, V. J. Phys. Chem. B. 123, 2019, 2191−2202 (Cover Article). IF: 2.857.

5. Alkyl Methyl Imidazolium-Based Ionic Liquids at the Au(111) Surface: Anions and Alkyl Chain Cations Induced Interfacial Effects. Kamalakannan, S., Prakash, M., Al-Mogren, M. M., Chambaud, G., Hochlaf, M. J. Phys. Chem. C. 123, 2019, 15087- 15098. IF: 4.189.

6. Tuning the CO2adsorption by the selection of suitable ionic liquids at ZIF-8 confinement: A DFT Study. Thomas, A., Prakash, M. Surf. Science 491, 2019, 633-639. IF: 6.182.

7. Multicomponent solid forms of Lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study. Palanisamy, V., Sanphui, P., Prakash, Chernyshev, V. Acta crystallographica. Section C 75, 2019, 1-16. IF: 1.090.

8. Adsorption of Ionic Liquids on Carbonaceous Graphene Sheets and Carbon Nanotube. Maiyelvaganan, K. R., Kamalakannan, S., Prakash, M., Appl. Surf. Science 495, 2019, 143538. IF: 6.182.

9. Density Functional Theory Studies on Zeolitic Imidazolate Framework-8 and Ionic Liquid-Based Composite Materials. Thomas, A., Maiyelvaganan, K. R., Kamalakannan, S., Prakash, M.ACS Omega, 4, 2019, 22655-22666 (Cover Article). IF: 2.87.

10. V. Jyothirmai, Himanshu Saini, Noejung Park, and Ranjit Thapa*, Screening of Suitable Cationic Dopants for Solar Absorber Material CZTS/Se: A first-principles study, Scientific Reports, 9, Article number: 15983, 2019. *Corresponding Author IF: 3.99
11. Subrata Karmakar, Chetan D. Mistari, Vanshree Parey, Ranjit Thapa, Mahendra More, Dhrubananda Behera, Microporous Network of NiMn2O4 as Potent Cathode Materials for Electric Field Emission, Journal of Physics D: Applied Physics, 53, 2019, 5. IF: 3.169
12. Paramita Banerjee, RanjitThapa, A. Rajkamal, K. R. S. Chandrakumar, G. P. Das, First-principles identification of the origin for higher activity of surface doped carbon nanohorn: Impact on hydrogen storage, International Journal of Hydrogen Energy, 44, 2019, 23196. IF: 4.939
13. Chandra Shekar Bhatt, Bharathkumar Nagaraj, Deepanjan Ghosh, Ramasamy Suresh, Ranjit Thapa, Sreekar Babu Marpu and Anil Kumar Suresh, Core-composite mediated separation of diverse nanoparticles to purity, Soft Matter, 15, 2019, 7787-7794. IF: 3.14
14. Shatabda Bhattacharya, Diptiman Dinda, E. Mathan Kumar, Ranjit Thapa and Shyamal K. Saha, Charge transfer induced anomalous magnetic behavior in 2D α-Fe2O3 nanosheets grown on Graphene surface, Journal of Applied Physics, 125, 2019, 233904. IF: 2.286
15. Rajkamal, and Ranjit Thapa*, Review on Carbon Allotropes as Anode Material for Lithium-Ion Batteries, Advanced Materials Technology, 4, 2019, 1900307 *Corresponding Author IF: 5.969
16. Vanshree Parey, M. V. Jyothirmai, E. Mathan Kumara Biswajit Saha, N. K. Gaur, Ranjit Thapa* Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation, Carbon, 143, 2019, 38-50. *Corresponding Author IF: 8.821

17. Preetha Roselyn, Anirudhh Ravi, D Devaraj, R Venkatesan, M Sadees, K Vijayakumar, Intelligent coordinated control for improved voltage and frequency regulation with smooth switchover operation in LV microgrid, Sustainable energy, grids and networks, Elsevier, 22, 2020,100356, SCI: IF: 3.182

18. Thermodynamic insights on the free energy for Processes in Lithium Iron Phosphate battery, C. Hepsibah Priyadarshini, S. Harinipriya and  Sudha, New Journal of Chemistry, 43, 2019, 14145 – 14158. IF = 3.069.

19. Biofilm capacitance and mixed culture bacteria influence on performance of Microbial Fuel Cells-Electrochemical impedance studies, Sindhuja, V. Sudha, S. Harinipriya and Meenu Chhabra Mat. Today Proceedings, 8, 2019, 11-21. SNIP:0.837.

20. Paratacamite doped polypyrrole for effective hydrogen storage, Padmapriya, V. Sudhaand S. Harinipriya, Int. J. Hyd. Ener., 44, 2019, 6773 – 6786 (IF: 4.229). 

21. Oxygen reduction on MnO2catalyst – A phenomenological thermodynamic analysis,  Sudha, S. Harinipriya and M.V. Sangaranarayanan, Solid State T1.  M. Sindhuja, V. Sudha, S. Harinipriya and Meenu Chhabra (Jun 2019) “Biofilm capacitance and mixed culture bacteria influence on performance of Microbial Fuel Cells-Electrochemical impedance studies”, Mat. Today Proceedings, 8, 11-21. SNIP:0.837.

22. Padmapriya, V. Sudhaand S. Harinipriya (Feb 2019), Paratacamite doped polypyrrole for effective hydrogen storage, Int. J. Hyd. Ener., 44, 6773 – 6786 (IF: 4.229).echnology, 63 (6), 2020, 8057 – 8066, CiteScore: 0.3.

23. Effects of grinding & sonication on electrical conductivity of CZTS employing impedance studies, E Indubala;  Sudhaand S. Harinipriya , Solid State Technology,63(6), 2020, 7740 – 7752, CiteScore: 0.3.

24. Interface-induced MagneEc Polar Metal Phase in Complex Oxides”, Meng Meng, Zhen Wang, Aafreen Fathima, Saurabh Ghosh*, Mohammad Saghayezhian, Rongying Jin, Yimei Zhu, Sokrates T. Pantelides, Jiandi Zhang, Ward Plummer and Hangwen Guo* (Nature Communications.,10, 5248 (2019) Impact factor 11.880) https://www.nature.com/articles/s41467-019-13270-7

1. Moorthi Lokanathana, Indrajit M. Patila, M. Navaneeth and Ranjit Thapa, Bhalchandra Kakade, Designing of stable and highly efficient ordered Pt2CoNi ternary alloy electrocatalyst: The origin of dioxygen reduction activity, Nano Energy, 43, 219–227, 2018, IF: 13.120

2. A metallic peanut-shaped carbon nanotube and its potential for CO2 capture, Zhao, T., Wang, Q.,
Kawazoe, Y., Jena, P. Carbon, 132, 2018, 249-256. IF: 7.082

3. De novo assembly of complete genome sequence of Bacillus subtilis from a probiotic capsule using Illumina sequencing, Natarajan Purushothaman and Parani Madasamy. Journal of Biotechnology, April 2018, IF: 2.533

4. Adil Lateef, Sudheesh K. Prabhudas, Purushothaman Natarajan, “RNA sequencing and de novo assembly of Solanum trilobatum leaf transcriptome to identify putative transcripts for major metabolic pathways”, Scientific Reports, 10.1038/s41598-018-33693-4, 2018, IF: 4.122

5. Copper-Catalyzed Ring-Expansion Cascade of Azirines with Alkynes: Synthesis of Multisubstituted Pyridines at Room Temperature, Chandragiri Sujatha, Chandra Shekar Bhatt, Mahesh Kumar Ravva, Anil K.suresh, and Kayambuamitharan, DOI: 10.1021/acs.orglett.8b01090. Org. Lett., 2018, 20 (11), pp 3241–3244 , IF: 6.492

6. Aniyush Juneja, G. Rajasekaran, “Effect of temperature and strain-rate on mechanical properties of graphene sheet with Stone-Thrower-Wales defects: A Molecular Dynamics Study”, IOP Conference Series: Mater. Sci. and Engg. 10.1088/1757-899X/402/1/012020, 2018.

7. A. Rajkamal, S. Sinthika, Gunther Andersson, Ranjit Thapa, ” Ring type and p electron occupancy decides the Li-ion storage properties of Phagraphene: An example of sp2 hybridized carbon structure”, Carbon, 2018, IF: 7.082

8. Bipolar Magnetic Materials Based on 2D Ni[TCNE] Metal–Organic Coordination Networks(Article) Chen, Y., Liu, J., Sun, Q., Kawazoe, Y., Jena, P. Advanced Electronic Materials, 4, 2018, IF: 5.466

9. Controlling surface charge and spin density oscillations by Dirac plasmon interaction
in thin topological insulators, M. Ameen Poyli, M. Hrtoň,I. A. Nechaev, A. Y. Nikitin, P. M. Echenique, V. M. Silkin, J. Aizpurua, and R. Esteban, DOI: 10.1103/PhysRevB.97.115420, Physical Review B 97, 115420, 2018, IF : 3.813

10. Origin of spin polarization in an edge boron doped zigzag graphene nanoribbon: a potential spin filter, Soubhik Chakrabarty, A H M Abdul Wasey, Ranjit Thapa and G P Das, Nanotechnology, 2018, IF:3.404

11. Extensive first-principles molecular dynamics study on Li encapsulation into C60 and its experimental confirmation , Ohno, K., Manjanath, A., Kawazoe, Y., Hatakeyama, R., Misaizu, F., Kwon, E., Fukumura, H., Ogasawara, H., Yamada, Y., Zhang, C., Sumi, N., Kamigaki, T., Kawachi, K., Yokoo, K., Ono, S., Kasama, Y, Nanoscale, 10, 2018, 1825-1836. IF: 7.233

12. Exploring new two-dimensional monolayers: pentagonal transition metal borides/carbides (penta-MB/Cs) Yangfan Shao, Mengmeng Shao, Yoshiyuki Kawazoe, Xingqiang Shi and Hui Pan,10.1039/C8TA00635K, J. Mater. Chem. A, 2018. IF: 9.931

13. Ritesh Kumar Dubey, Biswarup Biswas, Suitable diffusion for constructing non-oscillatory entropy stable schemes, Journal of computational Physics, 2018, IF: 2.864

14. S. Sinthika, U. V. Waghmare and Ranjit Thapa, “Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials”,DOI:10.1002/smll.201703609 Small, 2018, IF: 9.598

15. Polarons in endohedral Li+@C60 – dimers and in 1D and 2D crystals, Kawazoe, Y., Belosludov, V.R., Zhdanov, R.K., Belosludov, R.V., Solid State Communications, 265, 2017, 1-5. IF: 1.458

16. Anomalous Strength Characteristics of Stone-Thrower-Wales Defects in Graphene Sheet – A Molecular Dynamics Study, Aniyush Juneja and G. Rajasekaran , DOI: 10.1039/C8CP00499D, Physical Chemistry Chemical Physics, 2018, IF: 3.906

17. Screening of broad spectrum natural pesticides against conserved target arginine kinase in cotton pests by molecular modeling, Seethalakshmi Sakthivel, S. K. M. Habeeb, Chandrasekar Raman, J. Biomol Strct. Dyn, DOI:10.1080/07391102.2018.1447514,2018, IF: 3.107

18. Ozone storage capacity in clathrate hydrates formed by O3 + O2 + N2 + CO2 gas mixtures, Oleg S. Subbotin, Yulia Yu. Bozhko, Ravil K. Zhdanov, Kirill V. Gets, ab Vladimir R. Belosludov, ab Rodion V. Belosludov, Yoshiyuki Kawazoede, Phys. Chem. Chem. Phys. 2018. DOI: 10.1039/c8cp01595c . IF: 3.906

19. A. Bera, K, Deb, S. Sinthika, Ranjit Thapa, B. Saha, Chemical Modulation of Valence band in delafossite structured CuFeO2 thin film and its photoresponse, Materials Research Express, 5, 015909,2018. IF:1.151

20. Shekhar Bag, Shatabda Bhattacharya, Diptiman Dinda, M. V. Jyothirmai, Ranjit Thapa and Shyamal K. Saha, Observation of induced ferromagnetism and metal-insulator transition due to charge transfer effect in silver nanoparticle decorated MoS2, Physical Review B, Accepted, 2018. IF: 3.813

21. Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, “Topological nodal line semimetal in an orthorhombic graphene network structure” Physical Review B, Accepted, 2018. IF: 3.813

22. Sanjeev Dwivedi, R. Uma, T.V. Lakshmi Kumar, M.S. Narayanan, Samir Pokhrel and R.H. Kripalani, “New spatial and temporal indices of Indian Summer Monsoon Rainfall, Theoretical and Applied Climatology”, doi.org/10.1007/s00704-018-2428-2, 2018, IF: 2.321

23. Y. Sheeba Sherlin , T.Vijayakumar, J.Binoy, S.D.D. Roy and V.S. Jayakumar, “Büchi’s Model based Analysis of Local Anesthetic Action in Procaine Hydrochloride: Vibrational Spectroscopic Approach” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Accepted, 2018, IF: 2.880

24. Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene, Wang, F.Q., Liu, J., Li, X., Wang, Q., Kawazoe, Y., Applied Physics Letters, 111, 2017, Article number 192102. IF: 3.495, Nature Index

25. Y. Sheeba Sherlin , T.Vijayakumar, J.Binoy, S.D.D. Roy and V.S. Jayakumar, “Structural, Bonding and Spectral Analysis of an anti-malarial drug 5-(4-chloro phenyl)-6-ethyl-2,4-pyrimidinediamine” Bulletin of Pure and Applied Sciences-Chemistry, 2018.

26. K. Iyakutti, R. Lavanya, R. Rajeswarapalanichamy, E. Mathan Kumar, Y. Kawazoe, “Theoretical insights into the minority carrier lifetime of doped Si-A computational study”, Journal of Applied Physics, doi.org/10.1063/1.5010045, 2018, IF: 2.176

27. Tunable Band Gaps of InxGa1- xN Alloys: From Bulk to Two-Dimensional Limit, V. Wang, Z. Q. Wu, Y. Kawazoe, and W. T. Geng, J. Phys. Chem. C, 2018, 122, 6930–6942. IF: 4.484

28. Exceptional Thermoelectric Properties of Layered GeAs2(Article) Wang, F.Q., Guo, Y., Wang, Q., Kawazoe, Y., Jena, P., Chemistry of Materials, 29, 2017, 9300-9307. IF: 9.890

29. A. Amudhavalli, R. Rajeswarapalanichamy, K. Iyakutti, “Half metallic ferromagnetism in Ni-based half Heusler alloys” Computational Materials Science, 2018, IF: 2.530

30. Z. Gouid, R. B. Said, M. A. Sanhoury, S. Boughdiri, M. Prakash, R. Linguerri, and M. Hochlaf, “Insights into the bonding between tributylphosphine chalcogenides and zinc(II)”, Theo. Chem. Acc, 2018, IF: 1.545

31. Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study, N. S. Venkataramanan, A. Suvitha, Y. Kawazoe, Journal of Molecular Liquids, 260, 2018, 18-29. IF: 3.929

32. R. Dahmani, S. Ben Yaghlane, S. Boughdiri, M. Mogren Al-Mogren, M. Prakash and M. Hochlaf, Insights on the Interaction of Zn2+cation with Triazoles: Structures, Bonding and Electronic Excitation and Applications. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy doi:10.1016/j.saa.2017.12.017, 2018, IF: 2.880

33. A. Ashwin, A. H. Arun Baby, M. Prakash, M. Hochlaf and P. M. Mareeswaran, “A Combined Experimental and Theoretical Studies on p-Sulfonatocalix[4]arene Encapsulated 7-Methoxycoumarin”, J. Phys. Org. Chem, 2018, IF: 1.591

34. Fabrication of poly(ethylene glycol) hydrogels containing vertically and horizontally aligned graphene using dielectrophoresis: An experimental and modeling study, Ahadian, S., Naito, U.b, Surya, V.J., Darvishi, S., Estili, M., Liang, X., Nakajima, K.h, Shiku, H., Kawazoe, Y., Matsue, T. Carbon 123, 2017, 460-470. IF: 7.082

35. M. Prakash,T. Vanidasan and V. Subramanian, “Guanidinium Cation – Water Clusters”. Theo. Chem. Acc., 2018, IF: 1.545

36. Ambika Ray, TanmoyBasu, Banarji Behera, Mathan Kumar, Ranjit Thapa, Pratibindhya Nayak, “Role of Gd-doping in conduction mechanism of BFO-PZO nanocrystalline composites: Experimental and first-principles studies”, Journal of Alloy and Compounds, Accepted, 2018. IF: 3.771

37. Yong Yangb, Fuchi Liua,Yoshiyuki Kawazoe, “Adsorption of water on fluorinated graphene”, Journal of Physics and Chemistry of Solids, doi.org/10.1016/j.jpcs.2018.08.030, 2018, IF: 2.207

38. Rajarshi Roy, Ranjit Thapa, Shibsankar Biswas,Subhajit Saha, Uttam Kumar Ghorai, Dipayan Sen, E.Mathan Kumar, Gundam Sandeep Kumar, Nilesh Mazumder and Kalyan Kumar Chattopadhyay, “Resonant energy transfer in van der Waal stacked MoS2 – functionalized graphene quantum dots composite with ab-initio validation”, Nanoscale, 2018, Accepted. IF: 7.367

39. Santhosh Kumar Nagarajan, Sathya Babu, Honglae Sohn, Panneer Devaraju and
Thirumurthy Madhavan, “Towards a better understanding of the interaction between Somatostatin receptor 2 (SSTR2) and its ligands: a structural characterization study using molecular dynamics and conceptual Density Functional Theory (DFT)”, Journal of biomolecular Structure & Dynamics, 2018, doi: 10.1080/07391102.2018.1508368, IF: 3.107

40. Adsorption and diffusion of F2 molecules on pristine graphene, Yong Yang, Fu-Chi Liu, and Y. Kawazoe, Chin. Phys. B 27, (2018) 106801. IF: 1.312

41. Panneer SVK, Ravva MK, Mishra BK, Subramanian V, Sathyamurthy N, “Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation”, doi: 10.1007/s00894-018-3796-3, Journal Of Molecular Modeling, 2018, IF: 1.507

42. Vanshree Parey, M. V. Jyothirmai, E. Mathan Kumar, Biswajit Saha, N. K. Gaur, Ranjit Thapa Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation, Carbon, Accepted, 2018, IF: 7.082

43. Y. Sheeba Sherlin, T. Vijayakumar, J. Binoy, S.D.D. Roy, V.S. Jayakumar, “Büchi’s model based analysis of local anesthetic action in procaine hydrochloride: Vibrational spectroscopic approach”, Spectr. Acta Part A: Molecular and Biomolecular Spectroscopy,10.1016/j.saa.2018.07.007, 2018, IF: 2.880

44. S Kamalakannan, M Prakash, G Chambaud, M Hochlaf, “Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface”, ACS Omega 3 (12), 18039-18051, 2018.

45. P Karthika, S Ganesan, A Thomas, TMS Rani, M Prakash, “Influence of synthesized thiourea derivatives as a prolific additive with tris (1, 10-phenanthroline) cobalt (II/III) bis/tris (hexafluorophosphate)/hydroxypropyl cellulose gel polymer electrolytes on dye-sensitized solar cells” Electrochimica Acta, 10.1016/j.electacta.2018.12.099, 2018. IF: 5.116

46. SKV Gohel, P Sanphui, GP Singh, K Bhat, M Prakash, “Lower melting pharmaceutical cocrystals of metaxalone with carboxamide functionalities”, Journal of Molecular Structure, 1178, 479-490, 2018, IF: 2.011

47. Room-temperature d0 ferromagnetism in carbon-doped Y2O3 for spintronic applications: A density functional theory study, Brahmananda Chakraborty, Prithwish K. Nandi, Yoshiyuki Kawazoe, and Lavanya M. Ramaniah, Phys. Rev. B. 97 2018 184411. IF: 3.813.

48. A. Amudhavalli, R. Rajeswarapalanichamy, K. Iyakutti, A.K. Kushwaha, “First principles study of structural and optoelectronic properties of Li-based half Heusler alloys, Computational Condensed Matter, 2018.

1. Santhosh Kumar Nagarajan, Sathya Babu, Thirumurthy Madhavan. “Theoretical analysis of somatostatin receptor 5 with antagonists and agonists for the treatment of neuroendocrine tumors”. Molecular Diversity. 2017, 21, 367-384. IF: 2.229.

2. Santhosh Kumar Nagarajan, Sathya Babu, Honglae Sohn, Thirumurthy Madhavan. “3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An Integrative Computational Approach”. Computational Biology and Chemistry. DOI: 10.1016/j.compbiolchem. 2017.10.005, IF:1.412

3. Ganigara Bindusree, Purushothaman Natarajan, Sukesh Kalva, Parani Madasamy. “Whole genome sequencing of Oryza sativa L.cv. Seeragasamba identifies a new fragrance allele in rice”. PLoS ONE. 2017. IF : 2.766

4. S. Ahadian, U.Naito, V.J. Surya, S. Darvishi, M. Estili, X.Liang, K. Nakajima, H. Shiku, Y. Kawazoe, and T. Matsue, Fabrication of poly(ethylene glycol) hydrogels containing vertically and horizontally aligned graphene using dielectrophoresis, Carbon 123, 460-470, 2017. IF : 7.082

5. Fancy Qian Wang, Jie Liu, Xiaoyin Li, Qian Wang, Yoshiyuki Kawazoe, “Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene”, Appl. Phys. Lett. 111, 192102, 2017. IF : 3.495

6. Fancy Qian Wang, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, and Puru Jena, “Exceptional Thermoelectric Properties of Layered GeAs2”. Chem. Mater., 2017, 29, 9300–9307. IF : 9.890

8. Ritesh Kumar Dubey and Sabana Parvin, An Investigation on Three Point Explicit Schemes and Induced Numerical Oscillations” accepted in Differential Equations and Dynamical Systems, Springer. doi.org/10.1007/s12591-017-0382-6

9. B. Biswas, Ritesh Kumar Dubey,”Low dissipative entropy stable schemes using third order WENO and TVD reconstructions”, in doi.org/10.1007/s10444-017-9576-2, ACOM, 2017, IF: 1.439

10. Ritesh Kumar Dubey, B. Biswas, An Analysis on Induced Numerical Oscillations by Lax-Friedrichs Scheme, Differential Equations and Dynamical Systems, Springer, 25 151-168, 2017.

11. A. Ashwin, A. H. Arun Baby, M. Prakash, M. Hochlaf and P. M. Mareeswaran, A Combined Experimental and Theoretical Studies on p-Sulfonatocalix[4]arene Encapsulated 7-Methoxycoumarin. J. Phys. Org. Chem. 2017, e3788. IF: 1.591

12. M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw, M. Lewerenz, M. Caruel, and S. Naili, Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Appl. Surf. Science, 2017 IF: 4.439

13. D. di Tommaso, M. Prakash, T. Lemaire, M. Lewerenz, N. H. de Leeuw, and S. Naili, Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical and Vibrational Properties of Water. Crystals. 2017, 7, 57. IF: 2.144

14. M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw, M. Caruel, M. Lewerenz and S. Naili, “Anisotropic Diffusion of Water Molecules at Hydroxyapatite Nanopores”. Phys. Chem. Minerals,2017, IF: 1.679

15. E. Mathan Kumar, A. Rajkamal, Ranjit Thapa, First-principles study on dehydrogenation of MgH2: Layer dependent doping and screening based approach, Scientific Reports, 7, 15550, 2017, IF: 4.122

16. A Bera, K Deb, T Bera, S Sinthika, Ranjit Thapa, B Saha, “Effect of Mg substitution in delafossite structured CuFeO2 thin film deposited on FTO coated glass substrate and its diode characteristics”, Thin Solid Films, 642, 2017, 316-323. IF: 1.939

17. Puspendu Guha,; Arnab Ghosh, Ranjit Thapa, E. Mathan Kumar, “Ponnambalam, Sabari kirishwaran, Ranveer Singh, Rarlapalli Satyam, “Ag nanoparticles decorated molybdenum oxide structures: Growth, characterizations, DFT studies and their application for enhanced field emission” Nanotechnology, doi.org/10.1088/1361-6528/aa82a8, 2017. IF: 3.404

18. Rajarshi Roy, Ranjit Thapa, Soubhik Chakrabarty, Arunava Jha, E. Mathan Kumar, Kalyan K. Chattopadhyay, “Role of oxygen functionality on the band structure evolution and conductance of reduced graphene oxide”, Chemical Physics Letters, 677, 2017, 80-86. IF: 1.686

19. S. Nandhini, A. Rajkamal, Biswajit Saha and Ranjit Thapa, “First-Principles Identification of Site Dependent Activity of Graphene based Catalyst”, Journal of Molecular Catalysis A Chemical, 432, 2017, 242 249. IF: 4.397

20. Shatabda Bhattacharya, E. Mathan Kumar, Ranjit Thapa and Shyamal K. Saha, “Interlayer exchange coupling in Ni(OH)2/Graphene/Ni(OH)2 nanostructure using charge transfer effect at the interface”, Applied Physics Letter, 110, 2017, 032404. IF: 3.495

21. Paramita Banerjee, Soubhik Chakrabarty, Ranjit Thapa, G.P. Das, “Exploring the catalytic activity of pristine T6[100] surface for oxygen reduction reaction: A first-principles study”, Applied Surface Science, 418, 2017, 56-63. IF: 4.439

22. Soubhik Chakrabarty, Tisita Das, Paramita Banerjee, Ranjit Thapa, G. P. Das, “Electron doped C2N monolayer as efficient noble metal-free catalysts for CO oxidation”, Applied Surface Science, 418, 2017, 92-98 . IF: 4.439

23. E. J. Moon, Q. He, S. Ghosh, B. J . Kirby, S. T. Pantelides, A. Y. Borisevich, and S. J. May, ‘Structural delta-doping of octahedral rotations to control local magnetization in isovalent oxide superlattices’, Phys. Rev. Lett. 2017, IF: 8.839

24. Mehta, S. K., Ratnam, M. V., Sunilkumar, S. V., Narayana Rao, D., and Krishna Murthy, B. V., “Diurnal variability of the Atmospheric Boundary Layer height over a tropical station in the Indian Monsoon Region”, Atmos. Chem. Phys., 2017,17, 531-549. IF 5.509

25. Sanjay Mehta, Devendra Ojha, Shyam Mehta, Devarajan Anand, Daggumati Narayana Rao, Vanmathi Annamalai, Aravindhavel Ananthavel, Saleem Ali, ”Thermodynamic Structure of the Convective Boundary Layer (CBL) over the Indian Monsoon Region during CAIPEEX campaigns”, acp-2017-323, Atmos. Chem. Phys, doi.org/10.5194/angeo-35-1361, 2017, IF 5.509

26. Talem Rebeda Roy, Arijit Sen, “Charge transport behavior of 1D gold chiral nanojunctions”, Applied Surface Science, In Press, 2017, doi.org/10.1016/j.apsusc.2017.11.160. IF: 4.439

27. Niraj Kumar, Shubrajit Bhaumik, Arijit Sen, A. Pooja Shukla, and S. D. Pathak, “One-pot synthesis and first-principles elasticity analysis of polymorphic MnO2 nanorods for tribological assessment as friction modifiers”, RSC Advances 7, 34138-34148, 2017, IF: 2.936

28. C. Airiau, J. M. Buchot, Ritesh Kumar Dubey, M. Fournié, J. P. Raymond, J. W. Calvo, ”Stabilization and best actuator location for the Navier-Stokes equations, SIAM Journal on Scientific Computing.,39, B993–B1020, 2017. IF: 2.046

29. Subramani Amutha, Arijit Sen, “Asymmetric Coulomb oscillation and giant anisotropic
magnetoresistance in doped graphene nanojunctions” Appl. Surf. Science, 2017, IF: 4.439

1. A. Rajkamal, E. Mathan Kumar, V. Kathirvel, Noejung Park, and Ranjit Thapa, “Si-doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study”, Scientific Reports, 6, 37822 016. IF: 4.122
2. Rajarshi Roy, Ranjit Thapa, Gundam S. Kumar, Nilesh Mazumder, Dipayan Sen, S. Sinthika, Nirmalya S. Das and Kalyan K. Chattopadhyay, “Colossal magnetoresistance in amino functionalized graphene quantum dots at room temperature: Manifestation of weak anti-localization and doorway to spintronics”, Nanoscale, 8, 8245-8254, 2016. IF: 7.233
3. S. Sinthika, Vala Surya Teja, Y. Kawazoe, Ranjit Thapa, “CO Oxidation Prefers Eley–Rideal or Langmuir–Hinshelwood Pathway: Monolayer vs. Thin Film of SiC”. ACS Applied Materials & Interface, 8, 5290–5299, 2016. IF: 8097
4. A. Ghosh, P. Guha, Ranjit Thapa, S. Sinthika, M. Kumar, B. Rakshit, T. Dash, P. V. Satyam, Tuning Work Function of Randomly Oriented ZnO nanostructures by capping with Faceted Au nanostructure and Oxygen defects: Enhanced Field Emission Experiments and DFT studies, Nanotechnology, 27, 125701, 2016. IF: 3.404
5. E. Mathan Kumar, B. Prajapat, B. Saha, Ranjit Thapa, “Spillover of Hydrogen on SiC-ML Surface: Doping Effect and Bond Exchange Mechanism”, International Journal of Hydrogen Energy, 41, 3928, 2016. IF: 4.229
6. K. Iyakutti, E. Mathan Kumar, Ranjit Thapa, R. Rajeswarapalanichamy, V. J. Surya, Y. Kawazoe, “Effect of multiple defects and substituted impurities on the band structure of graphene: a DFT study”, J Mater Sci: Mater Electron, 2016. IF: 2.324
7. K. Iyakutti, E. Mathan Kumar, I. Lakshmi, Ranjit Thapa, R. Rajeswarapalanichamy, V. J. Surya, Y. Kawazoe, Effect of surface doping on the band structure of graphene: a DFT study, Journal of Materials Science: Materials in Electronics, 27, 2728, 2016. IF: 2.324
8.  M. Prakash and V. Subramanian, “Ab Initio and Density Functional Theory (DFT) Study on Triflic Acid with Water and Protonated Water”. J. Mol. Mod. 2016, 22, 293. IF: 1.507
9. Ritesh Kumar Dubey, Data dependent stability of forwarding in Time and Centred in Space (FTCS) scheme for scalar hyperbolic equations, International Journal Of Numerical Analysis And Modeling, 13, 689-704, 2016. IF: 0.667
10. Ritesh Kumar Dubey, B. Biswas, and V. Gupta Local maximum principle satisfying high-order non-oscillatory schemes. Int. J. Numer. Meth. Fluids, John Willy, 81, 689-715, 2016. IF 1.673.
11. Sudheesh KP, Prayaga S, Madasamy P, Natarajan P, Shallow whole genome sequencing for the assembly of complete chloroplast genome sequence of Arachis hypogaea L. Frontiers in Plant Science 7:1106, 2016.  IF: 3.678
12. Sanjeev Dwivedi, M. S. Narayanan, M. Venkat Ratnam, and D. Narayana Rao, Characteristics of monsoon inversions over the Arabian Sea observed by satellite sounder and reanalysis data sets, Atmos. Chem. Phys., 16, 4497–4509, 2016. IF: 5.509

1.  U. N. Maiti, Ranjit Thapa, J. Lim, D. J. Li, S. O. Kim, Self-Size-Limiting Nanoscale Perforation of Graphene for Dense Heteroatom Doping,  ACS Applied Materials & Interface, 7, 25898, 2015. IF: 8.097

 2.  S. Sinthika, E. Mathan Kumar, V. J. Surya, Y. Kawazoe, Noejung Park, K. Iyakutti, Ranjit Thapa, Activation of CO and CO2 on Homonuclear Boron Bonds of Fullerene-like BN Cages: First Principles Study, Scientific Reports, 5, 17560, 2015. IF: 4.122

 3.  S. Sinthika, Ranjit Thapa, Influence of enolate/epoxy configuration, doping and vacancy on the catalytic activity of graphene, RSC Advances 5, 93215, 2015. IF: 2.936

 4.  Kusha Kumar Naik, Ruchita T. Khare, Rogerio V. Gelamo, Mahendra A. More, Ranjit Thapa, Dattatray J. Late, Chandra Sekhar Rout, Enhanced electron field emission from NiCo2O4 nanosheet arrays, Material Research Express, 2, 2015. 095011. IF: 1.151

 5.  Soubhik Chakrabarty, A. H. M. Abdul Wasey, Ranjit Thapa, G. P. Das, First principles design of divacancy defected graphene nanoribbon based rectifying and negative differential resistance device”, AIP Advance, 5 (2015) 087163. IF: 1.653

 6.  A. Samantara, D. Mishra, S. Suryawanshi, M. More, Ranjit Thapa, D. J. Late, B. K. Jena, C. S. Rout, “Facile synthesis of Ag nanowires-rGO composites and their promising field emission performance”, RSC Advance, 5 2015. 41887. IF: 2.936

 7.  Dongbin Shin, Ranjit Thapa, Noejung Park, “An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: a first-principles study”, Current Applied Physics, 15, (2015) 727–732. IF: 2.058

 8.  S. Nandy, Ranjit Thapa, M. Kumar, T. Som, N. Bundaleski, O. M.N.D. Teodoro, R. Martins, E. Fortunato, “Efficient Field Emission from Vertically Aligned Cu2O1δ(111) Nanostructure Influenced by Oxygen Vacancy”, Advance Functional Materials, 25, 2015 947–956. IF: 13.325

 9.  S. Ratha, R. Khare, M. A. More, Ranjit Thapa, D. J. Late, C. S. Rout, “Field Emission properties of spinel ZnCo2O4 Microflowers”, RSC Advance, 5, 2015. 5372-5378. IF: 2.936

 10.  E. Mathan Kumar, S. Sinthika and Ranjit Thapa, “First principles guide to tune h-BN nanostructures as superior light element based hydrogen storage material: Role of bond exchange spillover mechanism”, Journal of Materials Chemistry A, 3 (2015) 304-313. IF: 9.931

 11.  Ranjit Thapa, Saurabh Ghosh, S. Sinthika S, E. Mathan Kumar, Noejung Park, “Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study”, Journal of Alloys and Compounds, 620 (2015) 156-163. IF: 3.779

 12.  P. Natarajan,  M. Parani, “First Complete Genome Sequence of a Probiotic Enterococcus faecium Strain T-110 and Its Comparative Genome Analysis with Pathogenic and Non-pathogenic Enterococcus faecium Genomes”, J. Genetics and Genomics, 2015, 42, 43-46. IF: 4.066

 13.  K. Ranjith, Spectral formulation of the elastodynamic boundary integral equations for bi-material interfaces, Inter. J. Solids and Structures, 2015, 59, 29-36. IF: 2.566

 14.  Sudheesh KP, Balaji R, Shahid KT, Parani M, Natarajan P ,”The complete chloroplast genome sequence of Indian mustard (Brassica juncea L.)”. Mitochondrial DNA. 27(6), 4622-4623. 2015. IF: 0.925

 1.K. K. Naik, R. Khare, D. Chakravarty, M. A. More, Ranjit Thapa, D. J. Late, C. S. Rout, Field Emission properties of ZnO Nanosheet Arrays, Applied Physics Letters, 105 (2014) 233101., IF: 3.495

 2.Dongbin Shin, S. Sinthika, Min Choi, Ranjit Thapa, Noejung Park, “Ab initio study of thin oxide-metal overlayers as an inverse catalytic system for dioxygen reduction with enhanced CO tolerance”, ACS Catalysis, 4 (2014) 4074–4080. IF: 11.384

 3.D. Sen, Ranjit Thapa and K. K. Chattopadhyay, “A first-principles investigation of oxygen reduction reaction catalysis capabilities of As decorated defect graphene”, Dalton Transactions, 43 (2014) 15038. IF: 4.099

 4.S. Sinthika, E. Mathan Kumar, Ranjit Thapa, Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: role of dopant and water in activity and catalytic de-poisoning”, Journal of Materials Chemistry A, 2 (2014) 12812 – 12820. IF: 9.931

 5.D. Sen, Ranjit Thapa, K. K. Chattopadhyay, “Rules of B-N doping in defect graphene sheet: A first-principles investigation of bandgap tuning and ORR catalysis capabilities”, Chem Phys Chem, 15 (2014) 2542-2559. IF: 2.947

 6.G. Sandeep Kumar, Rajarshi Roy, Dipayan Sen, Uttam K. Ghorai, Ranjit Thapa, Nilesh Mazumder, Subhajit Saha and Kalyan K. Chattopadhyay, “Amino-functionalized Graphene Quantum Dots: Origin of Tunable Heterogeneous Photoluminescence” Nanoscale, 6, 2014, 3384-3391. IF: 7.233