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Advancing Scientific Research Through Hands-on Learning

At the Centre for Advanced Computational Research (CACR), we believe that excellence in research begins with excellence in training. Our research-focused programs are designed to equip students, research scholars, faculty members, and industry professionals with the computational knowledge and practical skills required to address contemporary scientific challenges.

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We offer specialized training in Computational Chemistry, Computational Materials Science, Density Functional Theory (DFT), Molecular Modelling, Computer-Aided Drug Design (CADD), and Rietveld Refinement of X-ray Diffraction Data, combining rigorous scientific concepts with extensive hands-on learning using internationally recognized computational software.

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Each program integrates interactive lectures, guided simulations, practical exercises, real-world research applications, and continuous assessment, enabling participants to develop technical expertise, analytical thinking, and scientific problem-solving skills. Delivered by experienced academicians and invited experts, our training empowers participants to conduct high-quality research, publish in reputed international journals, and contribute to scientific innovation through computational science.

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Over the past five years, CACR has proudly trained more than 10,000 graduate students, research scholars, faculty members, and industry professionals from over 70 countries worldwide. Our global learning community includes participants from the United States, United Kingdom, Germany, Canada, Finland, Sweden, Australia, Saudi Arabia, South Korea, Malaysia, Singapore, Brazil, Mexico, Chile, Peru, Belgium, Turkey, Spain, Jordan, India, and many other nations, reflecting the international reach and impact of our research-oriented training programs.

Find the Right Program for Your Research Journey

Specialized Hands-on Training Programs • Choose Your Learning Path• One Goal: Research Excellence

  • Hands-on training in DFT Modelling for molecular systems.

  • 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.

  • 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

  • Hands-on training in DFT Modelling for crystalline solids, nanomaterials, surfaces, two-dimensional materials & advanced functional materials using Quantum ESPRESSO.

  • 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.

  • Apply DFT techniques to energy storage, catalysis, semiconductors, nanotechnology, optoelectronics, and functional materials.

Program (CADD): Computer-Aided Drug Design (CADD)

  • Hands-on training in modern Computer-Aided Drug Design (CADD) methodologies.

  • 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.

  • Apply computational techniques to accelerate drug discovery, lead optimization, and pharmaceutical research.

Program (RRD): Rietveld Refinement of X-ray Diffraction Data (RRD)

  • Hands-on training in Rietveld Refinement for quantitative analysis of powder X-ray diffraction (XRD) data.

  • 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.

  • Apply Rietveld refinement techniques to ceramics, metals, alloys, semiconductors, nanomaterials, catalysts, minerals, and battery materials.

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