Density Functional Theory (DFT): Research, Papers and Researchers

01Research activity

Density Functional Theory (DFT) research by ScholarsColab researchers

What researchers combine with Density Functional Theory (DFT)

Words that appear most often in these paper titles. Tap one to see those papers.

Recent focus (2023 onwards): synthesis, investigation, calculation, model, quantum-confined, nanotube.

02Researchers

PhD researchers working on Density Functional Theory (DFT)

Every researcher below is registered on ScholarsColab and can be hired as a mentor or for a project. Publication counts are their papers on this topic.

Renjith ThomasSt Berchmans College10 papers on this topic · 528 citationsNoureddine BarkaSultan Moulay Slimane University10 papers on this topic · 487 citationsTop 2% scientist · Environmental SciencesDr. Debarati Dey RoyB. P. Poddar Institute of Management and Technology Kolkata India, Applied Artificial…10 papers on this topic · 33 citationsSyeda Abida EjazThe islamia university of bahawalpur6 papers on this topic · 134 citationsSubhash ChandraGLA University, Mathura4 papers on this topic · 28 citationsDr. Manoj Ramesh GawareM.V.P. Samaj's G. M. D. arts, B. W. Commerce and Science College…4 papers on this topic · 0 citationsASHISH KUMAR CHALANAAssistant Professor and Researcher, Sharda University, Greater Noida, U.P., India3 papers on this topic · 8 citationsMoses EMETEREBowen University2 papers on this topic · 411 citationsIbrahim fathy NassarAin Shams University2 papers on this topic · 66 citationsDr. Harshita ChawlaUniversity of Szeged, Hungary2 papers on this topic · 42 citationsDr. K. UPENDRANATHDepartment of Chemistry AMC Enginnering College Bannertughatta Road Bengalore. Centre For Research…2 papers on this topic · 27 citationsDr.Gyanendra Kumar SinghGreater Noida Institute of Technology Greater noida UP2 papers on this topic · 23 citationsMarc BaadenCNRS Research Director, Université Paris Cité / IBPC1 paper on this topic · 41 citationsDimitrios A KarrasProf. Dimitrios A. Karras, PhD Assoc. prof. National and Kapodistrian University of…1 paper on this topic · 24 citationsMohamed El-SakhawyProfessor, National Research Centre, Egypt1 paper on this topic · 17 citationsThanasekaran PounrajAssociate Prorfessor1 paper on this topic · 16 citationsDr. Kalisadhan MukherjeePandit Deendayal Energy University, Gandhinagar1 paper on this topic · 11 citationsGGanimidi Veerendra NathDepartment of Electrical Engineering, National Institute of Technology Rourkela1 paper on this topic · 1 citationsGautham Kumar GSRM Institute of Science and Technology1 paper on this topic · 1 citationsDr. Ankita Mukund RayateM.V.P. Samaj's K.S.K.W. Arts, Science and Commerce College CIDCO1 paper on this topic · 1 citationsDr. Manasi Rohan SardesaiS. P. Pune University1 paper on this topic · 0 citationsDr. Ritam DuttaPoornima University1 paper on this topic · 0 citationsMohamed SalemMansoura University1 paper on this topic · 0 citationsRicha VermaJSS UNIVERSITY NOIDALists Density Functional Theory (DFT) as a research areaJJULIE BORAHResearch ScholarLists Density Functional Theory (DFT) as a research area

03Papers

Research papers on Density Functional Theory (DFT)

1. Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs 2 BiAgI 6-based perovskite solar cells with different charge transport layers2022405 citationsRSC AdvancesMoses EMETERE
2. A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions2021108 citationsInternational Journal of Biological MacromoleculesNoureddine Barka
3. Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations201873 citationsJournal of Molecular StructureRenjith Thomas
4. Adsorption of Eriochrome Black T on the chitin surface: Experimental study, DFT calculations and molecular dynamics simulation202171 citationsJournal of Molecular LiquidsNoureddine Barka
5. Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl) methylene) amino) benzenesulfonamide from 5-methyl-2 …202266 citationsJournal of the Indian Chemical SocietyRenjith Thomas
6. N-aryl pyrazoles: DFT calculations of CH acidity and deprotonative metallation using a combination of lithium and zinc amides201166 citationsOrganic and Biomolecular ChemistryIbrahim fathy Nassar
7. A combined DFT, Monte Carlo, and MD simulations of adsorption study of heavy metals on the carbon graphite (111) surface202263 citationsChemical Physics ImpactNoureddine Barka
8. Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies201962 citationsJournal of Molecular StructureRenjith Thomas
9. DFT and molecular docking investigations of oxicam derivatives201958 citationsHeliyonRenjith Thomas
10. Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x= 4, 5, y= 2/1 and M= Au/Ni/Cu) using DFT/SERS analysis202256 citationsComputational and Theoretical ChemistryRenjith Thomas
11. Syntheses, characterizations, crystal structures, DFT/TD‐DFT, luminescence behaviors and cytotoxic effect of bicompartmental Zn (II)‐dicyanamide Schiff base coordination …202056 citationsApplied Organometallic ChemistryRenjith Thomas
12. Theoretical and experimental study of the adsorption characteristics of Methylene Blue on titanium dioxide surface using DFT and Monte Carlo dynamic simulation202052 citationsDesalination and Water TreatmentNoureddine Barka
13. Single crystal XRD, DFT investigations and molecular docking study of 2-((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl) amino) naphthalene-1, 4-dione as a …201952 citationsComputational Biology and ChemistryRenjith Thomas
14. Spectroscopic, Computational (DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene …202249 citationsJournal of the Indian Chemical SocietyRenjith Thomas
15. Novel adamantyl clubbed iminothiazolidinones as promising elastase inhibitors: design, synthesis, molecular docking, ADMET and DFT studies202248 citationsRSC AdvancesSyeda Abida Ejaz
16. Combined DFT and MD simulation approach for the study of SO2 and CO2 adsorption on graphite (111) surface in aqueous medium202142 citationsCurrent Research in Green and Sustainable ChemistryNoureddine Barka
17. Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study202041 citationsPhysical Chemistry Chemical PhysicsMarc Baaden
18. Experimental, DFT and MD simulation studies of Mordant Black 11 dye adsorption onto polyaniline in aqueous solution202239 citationsJournal of Molecular LiquidsNoureddine Barka
19. Computational investigation of 1, 3, 4 oxadiazole derivatives as lead inhibitors of VEGFR 2 in comparison with EGFR: Density functional theory, molecular docking and molecular …202236 citationsBiomoleculesSyeda Abida Ejaz
20. Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di (m-chlorobenzyl)(dichloro)(4, 7-diphenyl-1, 10-phenanthroline) tin (IV) complex202236 citationsJournal of Molecular StructureRenjith Thomas
21. Adsorption mechanism investigation of methylthioninium chloride dye onto some metal phosphates using Monte Carlo dynamic simulations and DFT calculations202331 citationsInorganic Chemistry CommunicationsNoureddine Barka
22. HF and SiF4 adsorption on carbon graphite (1 1 1) surface in aqueous medium: A combined DFT and MD simulation approach202128 citationsNoureddine Barka
23. Efficient charge separation and improved photocatalytic activity in Type-II & Type-III heterojunction based multiple interfaces in BiOCl0. 5Br0. 5-Q: DFT and Experimental Insight202228 citationsChemosphereDr. Harshita Chawla
24. Experimental, DFT and MD simulation combined studies for the competitive adsorption of anionic and cationic dyes on activated carbon in an aqueous medium202427 citationsJournal of Molecular StructureNoureddine Barka
25. Molecular dynamic simulations and computational DFT of adsorption performances of malachite green on the metal fluorides in aqueous medium202226 citationsJournal of Molecular StructureNoureddine Barka
26. Transfer function determination of singular systems using the DFT198924 citationsIEEE Transactions on Circuits and SystemsDimitrios A Karras
27. Identification of NEK7 inhibitors: structure based virtual screening, molecular docking, density functional theory calculations and molecular dynamics simulations202322 citationsJournal of Biomolecular Structure and DynamicsSyeda Abida Ejaz
28. Optoelectronic, DFT and current-voltage performance of new Schiff base 6-nitro-benzimidazole derivatives202222 citationsInorganic Chemistry CommunicationsDr. K. UPENDRANATH
29. Unprecedented biological evaluation of Zn (II) complexes supported by “Self-adjustable” acyclic diiminodipyrromethane Schiff’s bases: DFT, molecular docking; biological …202120 citationsInorganic Chemistry CommunicationsRenjith Thomas
30. Temperature responsive aluminum manganese doped carbon dot sensors for enhanced electrical conductivity with DFT calculations202517 citationsScientific ReportsMohamed El-Sakhawy
31. Effect of ancillary ligands on the photophysical properties of Ru (II) complexes bearing a highly conjugated diimine ligand: A density functional theory study200916 citationsInorganica Chimica ActaThanasekaran Pounraj
32. Experimental Investigation and DFT Study of Tin-Oxide for Its Application as Light Absorber Layer in Optoelectronic Devices202315 citationsIEEE AccessDr.Gyanendra Kumar Singh
33. Enhanced photocatalytic activity and easy recovery of visible light active MoSe 2/BiVO 4 heterojunction immobilized on Luffa Cylindrica-Experimental and DFT study202114 citationsEnvironmental Science: NanoDr. Harshita Chawla
34. Predicting model for device density of states of quantum-confined SiC nanotube with magnetic dopant: An integrated approach utilizing machine learning and density functional theory202412 citationsSiliconDr. Debarati Dey Roy
35. New Insight into the pharmacological importance of atropine as the potential inhibitor of AKR1B1 via detailed computational investigations: DFTs, ADMET, molecular docking, and …202311 citationsApplied Biochemistry and BiotechnologySyeda Abida Ejaz
36. Predicting model of I–V characteristics of quantum-confined GaAs nanotube: a machine learning and DFT-based combined framework202311 citationsJournal of Computational ElectronicsDr. Debarati Dey Roy
37. The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: a density functional theory study202311 citationsComputational and Theoretical ChemistrySubhash Chandra
38. Dissociation Constants of Amine Solvents Used in CO2 Capture: Titrimetric Estimation and Density Functional Theory Calculation202311 citationsDr. Kalisadhan Mukherjee
39. Molecular hybrids of substituted phenylcarbamoylpiperidine and 1, 2, 4-triazole methylacetamide as potent 15-LOX inhibitors: Design, synthesis, DFT calculations and molecular …202410 citationsBioorganic ChemistrySyeda Abida Ejaz
40. Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube20239 citationsJournal of Molecular ModelingDr. Debarati Dey Roy
41. Impact of Sn-doping on the optoelectronic properties of zinc oxide crystal: DFT approach20248 citationsPLoS ONEDr.Gyanendra Kumar Singh
42. Evaluation of 3, 4-diethoxy substituted thioureas and their thiazole derivatives as potent anti-Alzheimer's agents: Synthesis, DFT, biological activity and molecular modeling …20247 citationsJournal of Molecular StructureSyeda Abida Ejaz
43. Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers. RSC Adv 12 …20226 citationsMoses EMETERE
44. Exploring the photovoltaic performance of boron carbide quantum dots doped with heteroatoms: A DFT analysis20246 citationsDiamond and Related MaterialsSubhash Chandra
45. BN-biphenyl nanosheet as a potential drug carrier for 5-Fluorouracil: A DFT investigation20246 citationsInorganic Chemistry CommunicationsSubhash Chandra
46. Optical, electrochemical and DFT studies of Indol-5, 8-pyrimido [4, 5-d] pyrimidine derivatives20225 citationsChemical Data CollectionsDr. K. UPENDRANATH
47. A DFT study the role of pristine and metal doped of g-CN nanosheet for drug delivery system20245 citationsComputational and Theoretical ChemistrySubhash Chandra
48. Exploring benzene Ru (II) complexes of 2-subsitituted quinoline/napthyridine ligands: Synthesis, biomacromolecular binding and DFT investigations20244 citationsJournal of Molecular StructureASHISH KUMAR CHALANA
49. Synthesis, structures and DFT study of copper coordination with bis-benzimidazole based thiones and selones: Scope for nonstoichiometric Cu2-xSe nanoparticles20243 citationsInorganica Chimica ActaASHISH KUMAR CHALANA
50. Hybridization of almost difference sets and DFT technique for concentric circular antenna array thinning20241 citationsAEU - International Journal of Electronics and CommunicationsGanimidi Veerendra Nath
51. A comprehensive investigation on electronic properties for quantum-confined Cobalt doped SiC nanotube: A DFT approach20241 citationsInternational Journal of Nano DimensionDr. Debarati Dey Roy
52. Triggering the phase transition of molybdenum di-selenide (MoSe 2) 1T@ 2H by introducing copper (Cu+): experimental insights and DFT analysis for the hydrogen evolution reaction20251 citationsSustainable Energy and FuelsGautham Kumar G
53. Synthesis, crystal structure and hydrogen bonding of a Cp* Rh (III) complex bearing pyridyl azine ligands: a combined experimental and DFT approach20231 citationsJournal of Coordination ChemistryASHISH KUMAR CHALANA
54. Synthesis, characterization of CN functionalized pyrazolone scaffolds as potent antimicrobial, larvicidal agent with DFT calculations, molecular docking, molecular dynamic …20251 citationsDr. Ankita Mukund Rayate
55. Framework for investigating the current–voltage topographies prediction model of quantum-confined metallic gate enclosed biomolecular nanoribbon based on DFT and machine learning20250 citationsAdvances in Natural Sciences: Nanoscience and NanotechnologyDr. Debarati Dey Roy
56. Ab initio modeling and simulation of electronic properties and stability of single-walled carbon nanotubes with chiralities (11, 0) to (20, 0): DFT study20250 citationsMaterials Today CommunicationsDr. Debarati Dey Roy
57. DFT STUDY OF THE DENSITY OF STATES AND FERROMAGNETIC PROPERTIES OF Ag-DOPED ZINC OXIDE NANOCOMPOSITES20250 citationsDr. Debarati Dey Roy
58. Prediction model for device density of states for quantum-confined SiC nanotube with magnetic dopant: A Machine learning and DFT based combined framework20240 citationsDr. Debarati Dey Roy
59. Implementation and Investigation of Quantum Characteristics of Cytosine Single–walled Nanotube Transistor: A DFT Based Approach20220 citationsDr. Debarati Dey Roy
60. MACHINE LEARNING AND DFT-BASED COMBINED FRAMEWORK FOR PREDICTING TRANSMISSION SPECTRA OF QUANTUM-CONFINED SIC NANOTUBE0 citationsDr. Debarati Dey Roy
61. Rare Earth Dopant Effects on Optical Properties of Alumina: DFT Study0 citationsDr. Manasi Rohan Sardesai
62. DFT Performance Analysis of Graphene Nanoribbon FET with Gate Stack for Low Power Applications20250 citationsSumy State UniversityDr. Ritam Dutta
63. Green one-pot synthesis of a novel furan-2 (3 H)-one derivative: in vitro antiproliferative activity and DFT study20250 citationsNew Journal of ChemistryIbrahim fathy Nassar
64. Accelerated Discovery of 2D OptoelectronicMaterials via Interpretable Graph Neural Networks and High Throughput DFT Screening20250 citationsMohamed Salem
65. Density Functional Theory Investigation of Bond Length, Bond Angle and Thermodynamic Parameters in 4-Amino-2-Hydroxy-6-Phenylpyrimidine-5 Carboxamide20190 citationsDr. Manoj Ramesh Gaware
66. Experimental and Density Functional Theory of 4-Amino -2- Mercapto-6-Phenylpyrimidine-5-Carboxamide20190 citationsDr. Manoj Ramesh Gaware
67. Study of Density Functional Theory of (4-hydroxyphenyl) pyrimidine-5-carbonitrile20180 citationsInternational Journal of Chemical and Physical SciencesDr. Manoj Ramesh Gaware
68. Experimental and density functional theory investigation of bond length , bond angle and thermodynamic parameters in dihydropyrimidine carbonitrile20170 citationsScholarly Research Journal for Interdisciplinary Studies (SEPT)Dr. Manoj Ramesh Gaware

04Journals

Journals that publish Density Functional Theory (DFT) research

Where our researchers published their papers on this topic, with each journal’s indexing.

*Impact factor and quartile calculated from OpenAlex open data where available; official Journal Impact Factors are published by Clarivate. Indexing from the SCIE, SSCI, AHCI, ESCI, Scopus and JCR 2024 lists. Find the right journal for your own paper →

05Top 2% scientists

World’s Top 2% scientists in Physical Chemistry

The Stanford/Elsevier World’s Top 2% Scientists list ranks researchers by a composite citation indicator. Physical Chemistry is the research subfield closest to Density Functional Theory (DFT) in that list; 909 researchers from 49 countries are listed in it.

Source: Elsevier Data Repository, Ioannidis et al., 2026 edition, citations to the end of 2025 (career-long ranking). ScholarsColab is not affiliated with Stanford University or Elsevier, and the researchers listed are not ScholarsColab mentors unless marked so above.

06Related topics

Topics related to Density Functional Theory (DFT)

Topics that share the most papers with Density Functional Theory (DFT) in our researchers’ work:

• Nanotube55 papers · 27 researchers
• Adsorption95 papers · 28 researchers
• Perovskite Solar Cells14 papers · 6 researchers
• Zinc Oxide28 papers · 20 researchers
• Perovskite36 papers · 16 researchers
• Pyrimidine40 papers · 8 researchers
• Aqueous Solution55 papers · 16 researchers
• Machine Learning (ML)1,348 papers · 424 researchers
• Solar Cell151 papers · 27 researchers

07Questions

Frequently asked questions