Research Excellence in Materials Science • Advanced Computational Modelling • Global Scientific Training
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H2 Molecule Adsorption on Graphene sheet: DFT Modelling
Gold Nanocluster (Au9) Structural Optimization: DFT Modelling
DFT/B3LYP/6-311G*(d,p) Computed Vibrational Modes in Acetophenone
Molecular Docking of CD30 Peptide (TNF Receptor Associated Aspirin)
Molecular Dynamics Simulation: NPT Equlibration of CD30 Protein
Global Impact & Institutional Excellence
Empowering Researchers, Faculty, and Students Worldwide through Internationally Recognized Computational Research Training.
Find the Right Program for Your Research Journey
Specialized Hands-on Training Programs • Choose Your Learning Path• One Goal: Research Excellence
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Hands-on training in DFT Modelling for molecular systems.
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Learn molecular geometry optimization, electronic structure calculations, stability analysis, computational investigations of UV–Visible, IR, Raman, and NMR spectra, molecular orbital (HOMO–LUMO) analysis, charge distribution, reaction mechanisms, transition states, thermodynamic parameters, molecular interactions, adsorption phenomena, non-covalent interactions, photophysical properties, charge transfer, and excited-state behavior of molecules.
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Apply computational techniques to drug molecules, catalysts, organic compounds, dyes, and functional materials.
Program (DFT-G): Density Functional Theory for Molecular Modelling
Program (DFT-M): Density Functional Theory for Materials Modelling
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Hands-on training in DFT Modelling for crystalline solids, nanomaterials, surfaces, two-dimensional materials & advanced functional materials using Quantum ESPRESSO.
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Learn crystal structure modelling, geometry optimization, band structure, Density of States (DOS), projected DOS (PDOS), band gap, magnetic properties, charge density, and spin-polarized electronic structures, molecular dynamics, adsorption phenomena, and gas–surface interactions from first principles computations.
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Apply DFT techniques to energy storage, catalysis, semiconductors, nanotechnology, optoelectronics, and functional materials.
Program (CADD): Computer-Aided Drug Design (CADD)
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Hands-on training in modern Computer-Aided Drug Design (CADD) methodologies.
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Learn molecular docking, virtual screening, and protein–ligand interaction analysis, drug target identification, binding affinity prediction, and molecular recognition, ADMET prediction, drug-likeness evaluation, and pharmacokinetic profiling, structure-based and ligand-based drug design strategies.
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Apply computational techniques to accelerate drug discovery, lead optimization, and pharmaceutical research.
Program (RRD): Rietveld Refinement of X-ray Diffraction Data (RRD)
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Hands-on training in Rietveld Refinement for quantitative analysis of powder X-ray diffraction (XRD) data.
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Learn the principles of crystal structure determination, structural refinement to accurately determine lattice parameters, phase identification, atomic positions, occupancies, and thermal parameters. Quantify phase composition and analyze multiphase materials using advanced refinement techniques. Evaluate crystallite size, microstrain, preferred orientation, and other microstructural parameters.
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Apply Rietveld refinement techniques to ceramics, metals, alloys, semiconductors, nanomaterials, catalysts, minerals, and battery materials.
Distinguished International Advisory Board
Featuring Faculty from IITs, NITs and Leading Academic Institutions
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Prof. (Dr.) Satyajit Banerjee
Professor
Indian Institute of Technology (IIT) Kanpur
Feinberg Postdoctoral Fellowship Awards, Weizmann Institute of Science, Israel
Prof. (Dr.) Sumit Basu
Professor
Indian Institute of Technology (IIT) Kanpur
Postdoctorate: Netherlands at Delft University of Technology & University of Groningen
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Prof. (Dr.) Subrato Bhattacharya
Professor
Banaras Hindu University
Dr. Dinesh Jagadeesan
Associate Professor
Indian Institute of Technology (IIT) Palakkad
Ontario Postdoctoral Fellowship from the Government of Ontario, Canada
Dr. Raghavendra S C
Associate Professor
Higher Colleges of Technology
United Arab Emirates (UAE)
Dr. Satyadeep Waiba
Assistant Professor
Indian Institute of Technology (IIT) Bombay
Postdoctoral Fellowship: University of Bayreuth, Germany
Dr. Suverna Trivedi
Assistant Professor
Indian Institute of Technology (IIT) Kharagpur
Fulbright Postdoctoral Fellow at the University of California, Berkeley
Dr. Sonal Shrivastava
Assistant Professor
Indian Institute of Technology (IIT) Patna
Visiting Researcher at Washington University St. Louis, USA
Dr. Ambuj Kumar Gautam
Assistant Professor
Indian Institute of Technology (IIT) Jodhpur
Dr. Madhusmita Mallick
Assistant Professor
Indian Institute of Technology (IIT) Bhubaneswar
Dr. Santanu Mandal
Assistant Professor
Indian Institute of Technology (IIT) Bhubaneswar
Dr. D N V V Konda Lutukurthi
Assistant Professor
Indian Institute of Technology (IIT) - ISM Dhanbad
Dr. Manwendra Kumar Tripathi
Associate Professor
National Institute of Technology (NIT) Raipur
Dr. Sadhika Khullar
Associate Professor
Dr. B R Ambedkar National Institute of Technology (NIT) Jalandhar
Dr. Kumud Kant Mehta
Associate Professor
National Institute of Technology (NIT) Rourkela
Dr. Nabendu Paul
Assistant Professor
Maulana Azad National Institute of Technology (NIT) Bhopal
Dr. Paresh Salame
Assistant Professor
Institute of Chemical Technology (ICT) Mumbai
Dr. Anirban Dutta
Assistant Professor
Malaviya National Institute of Technology (NIT) Jaipur
Dr. Himanshu Pandey
Assistant Professor
Sardar Vallabhbhai National Institute of Technology (NIT) Surat
Dr. Kaushik Talukdar
Assistant Professor
National Institute of Technology (NIT) Meghalaya
The Statistics demonstrate our Achievements.
We Appreciate you being part of our Journey!
Unleashing Potential: Experts' Perspectives
The Centre has hosted four keynote lectures delivered by Internationally Renowned Researchers in Computational Materials Science from leading Global Research Institutions. These distinguished lectures provided valuable insights into recent scientific advancements, state-of-the-art computational methodologies, and emerging research directions while fostering scholarly discussions, international collaboration, and the exchange of scientific knowledge.
Driving Change Through Impactful Ideas
Dr. Nikhil Aggarwal is a recognized academician who has delivered numerous invited lectures and specialized training programs in Computational Materials Science. Alongside leading intensive hands-on training on Materials Modelling, he has presented five invited expert lectures at leading academic and research institutions. His lectures are widely appreciated for their scientific depth, practical relevance, and ability to effectively communicate advanced computational concepts to researchers and faculty members.
