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Applied Rietveld Refinement of Functional Materials Using Fullprof
From Peak Identification to Quantitative Multiphase Refinement
Note, there is a technical difficulty to start RRD-Applied training from Today. Accordingly, The training will now commence from Monday 5th Oct. 2026 at 9 pm using the same zoom meeting link.
Online 7 Hrs. Hands-on Training | FullProf Suite | Experimental pXRD Data | No Programming Required
New Systems: Nanoparticles (ZnO) → Spinels (CoFeâ‚‚Oâ‚„) → Perovskites (BaTiO₃) → Doped materials (Al:ZnO)) → Battery Materials (LiFePOâ‚„) → Composite (Si–graphite) → Multiphase (Rutile + Anatase TiOâ‚‚)
• 7 Guided Examples • 21 Practiced Exercises​
Already familiar with basic Rietveld refinement?
Build on your RRD-Basic training and learn how to refine new structures, phases, compositions and real-world material systems.​​
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New Properties: Structural refinement (Lattice parameters • Atomic positions • Symmetry), Microstructure (Crystallite size • Microstrain • Peak broadening), Site Chemistry (Site occupancy • Cation distribution • Doping effects), Phase Analysis (Phase identification • Quantitative phase analysis), Multiphase Refinement (Two-phase systems • Crystalline composites • Phase fractions)
Date: 1st October 2026 - 7th October 2026
Timing: Morning Batch: 9:00 - 10:00 AM IST or Evening Batch: 9:00 - 10:00 PM IST
Speaker: Dr. Nikhil Aggarwal [Acad Head (CACR), Ph.D. Chemical Science, IIT Madras; M.Sc. (University of Delhi)]
(All participants will also receive access to the RRD-Basic course recordings for practice.)
Course Introduction
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This applied course is designed for participants who already have a basic understanding of powder XRD and Rietveld refinement. Building on the workflow practiced with LiF, Ba₃V₂O₈ and LaB₆, the course focuses on applying the same principles to a wider range of scientifically important materials.
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Through hands-on refinement of nanomaterials, spinels, perovskites, doped materials, battery materials, composites and multiphase systems, participants will progressively learn to investigate crystallite size, microstrain, site occupancy, structural changes and quantitative phase composition using FullProf.
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The emphasis is not on repeating the basics, but on developing confidence in applying Rietveld refinement to new material systems and interpreting the results scientifically.
From Familiar Concepts → New Applications
You already know vs. Now you will investigate
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FWHM → Crystallite size & Microstrain
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Atomic positions → Site occupancy & cation distribution
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Crystal structure → Structural refinement & symmetry
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Peak shifts → Doping-induced structural changes
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Phase identification → Quantitative phase analysis
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Single-phase refinement → Multiphase refinement
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Individual phases → Crystalline composites
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Rietveld fit → Scientific interpretation & validation
Refinement Is Not Just About Getting a Better Fit
During the course, participants learn to ask:
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Why did the peak broaden?
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Did the lattice parameter change?
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Is the dopant incorporated into the structure?
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Which crystallographic site is occupied?
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How much of each phase is present?
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Is an unexplained peak evidence of a secondary phase?
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Does the refinement agree with the expected structure?
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Is the result physically meaningful?
Observe → Model → Refine → Validate → Interpret
Practice Beyond the Live Session
7 Guided Experimental XRD Datasets
One material is refined step-by-step during each live session.
21 Additional Practice Datasets
Three related experimental datasets are provided after every session for independent practice.
DO I NEED ADVANCED RIETVELD EXPERIENCE? No.
You should already have basic knowledge of powder XRD and the Rietveld workflow. But you do not need prior hands-on experience with:
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Site occupancy refinement
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Quantitative phase analysis
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Crystallite-size refinement
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Microstrain refinement
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Doped-material refinement
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Multiphase refinement
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Composite-material refinement
These are introduced and practiced during the program.
What You Will Be Able to Do
After completing the program, participants will be able to:
✓ Apply the Rietveld workflow to unfamiliar material systems
✓ Refine crystallite size and microstrain
✓ Investigate site occupancy
✓ Perform structural refinement of perovskites
✓ Analyse structural changes caused by doping
✓ Perform quantitative phase analysis
✓ Build and refine multiphase models
✓ Analyse crystalline composite systems
✓ Evaluate observed/calculated/difference profiles
✓ Interpret refinement parameters scientifically
Registration Deadline:
9:00 PM IST, 31st September 2026
Participants List: Updated 9 pm IST, 30 September 2026
S No | Order number | Participant First Name | Participant Last Name | Academic Status | Present University/ Industry enrolled/associated to | State, Country |
|---|---|---|---|---|---|---|
1 | 30X5-NJ4L-0K2 | Koneru | Swapna | Associate Professor | KONERU LAKSHMAIAH EDUCATION FOUNDATION | Andhra Pradesh, India |
2 | 30X5-ZF6K-HND | Subhasish | Roy | Associate Professor | Visva-Bharati University | West Bengal , India |
3 | 30X6-DH77-D17 | Navaneetha | Nambigari | Associate Professor | Osmania University | Telangana, India |
4 | 30Z3-VQLG-102 | Shashi | Bala | Associate Professor | Lucknow University | Uttar Pradesh, India |
5 | 30ZD-DPJ0-G31 | Mohd Gulfam | ALAM | Associate Professor | Islamic University of Madinah | Saudi Arabia |
6 | 30Z4-H7S1-Z4Q | Daruka | Prasad B | Associate Professor | BMS Institute of Technology and Management | Karnataka |
7 | 30Z3-5BG0-51P | Dr. Anshu | Singh | Assistant Professor | Swami Vivekanand Subharti University | Uttar Pradesh, India |
8 | 30XP-3ZCP-WJ3 | Muhammed | Sayeed T | Assistant Professor | Kannur University | Kerala |
9 | 30XR-5RHK-2B1 | Sukanta | Chakrabartty | Assistant Professor | VIT Vellore | Tamil Nadu, India |
10 | 30XT-TSXV-8Z0 | Dr. Shankar D | Birajdar | Assistant Professor | Dayanand Science College, Latur | Maharashtra, India |
11 | 30Z4-MDK5-VNN | Daphini | A | Research Scholar | AcSIR, CSIR -CECRI | Tamil Nadu, India |
12 | 30XP-V5Q3-3BM | Amala Devi | S | Research Scholar | Amrita Vishwa Vidyapeetham Coimbatore | Tamil Nadu, India |
13 | 30XP-RB6V-B3V | Subha | P | Research Scholar | Anna University | Tamil Nadu, India |
14 | 30Z1-B5C7-MKZ | Shobika | P A | Research Scholar | Anna University | Tamil Nadu, India |
15 | 30XV-NRMH-XXX | Nitika | Kaushik | Research Scholar | Babasaheb Bhimrao Ambedkar University | Lucknow |
16 | 30Z9-8JDT-N28 | Priyanka | Sharma | Research Scholar | Bhabha Atomic Research Centre | Mumbai, India |
17 | 30Z9-J3GC-Q9Z | Kamini | Patel | Research Scholar | Bhabha Atomic Research Centre | Maharashtra, India |
18 | 30ZC-F9JH-86W | Yukta | Dicholkar | Research Scholar | BITS Pilani K K Birla Goa Campus | Goa, India |
19 | 30ZF-2CV3-9W1 | Akanksha | Priya | Research Scholar | Central University of South Bihar, Gaya | Bihar |
20 | 30XT-HCXV-KLQ | Aniket | Hota | CSIR CSMCRI | Bhavnagar, Gujarat | |
21 | 30XB-TQ17-C2C | Ashutosh | Kumar | Postdoctorate | CSJM university | Uttar Pradesh |
22 | 30X5-N7JV-89F | Shivprasad | Jadhav | Research Scholar | D. Y. Patil Education Society, Kolhapur | Maharashtra |
23 | 30XH-PLNB-Z6X | Manohar | P | Research Scholar | Dayananda Sagar University | Karnataka, India |
24 | 30Z3-SDCL-159 | ANKESH | CHAUHAN | Research Scholar | DBS GLOBAL UNIVERSITY, DEHRADUN | UTTARAKHAND, INDIA |
25 | 30ZD-D7G0-RZ1 | Mohit | Kumar | Research Scholar | Delhi Technological University | India |
26 | 30XK-MVHH-F40 | Subodh | Kumar | Research Scholar | Delhi University | India |
27 | 30XH-6JS2-822 | Kratika | Upadhyay | Research Scholar | Devi Ahilya Vishwavidyalaya (DAVV) | India |
28 | 30XK-JWDD-62F | PRAJYOT | KERKAR | Research Scholar | Dnyanprassarak Mandal's College and Research Centre | GOA |
29 | 30XW-4DSH-X02 | VIJAYAMATHUBALAN | P | Research Scholar | Government Arts College, Nandanam | Tamil Nadu, India |
30 | 30Z7-CX1T-MFR | Arindam | Mondal | Research Scholar | IISER BPR | Odisha, India |
31 | 30XG-4HTV-QK8 | Ar hana | Thomas | Research Scholar | Indian Institute of Space Science and Technology | Kerala |
32 | 30XT-W321-QJ8 | SANJEEV | KUMAR | Research Scholar | Indian Institute of Technology (IIT) - ISM DHANBAD | JHARKHAND |
33 | 30Z3-D47F-JXP | Asha | Chaudhary | Research Scholar | Indian Institute of Technology (IIT) Roorkee | Uttar Pradesh, India |
34 | 30Z9-P1QL-R9D | Ananya | Research Scholar | Indian Institute of Technology (IIT) Gandhinagar | Gujrat | |
35 | 30XM-HZGR-M49 | TAPAN KUMAR | PANI | Research Scholar | Indian Institute of Technology (IIT) Hyderabad | Telangana |
36 | 30X7-C5NC-93H | KAPILDEB | SAHOO | Research Scholar | Indian Institute of Technology (IIT) Kharagpur | West Bengal , India |
37 | 30XV-2PL4-TM5 | RAKKESHSANDEEP | B | Research Scholar | Indira Gandhi Centre for Atomic Research | Tamil Nadu, India |
38 | 30Z9-7LRV-V9Z | RAJESHWARI | M | Research Scholar | Indra Gandhi Centre For Atomic Research | Tamil Nadu, India |
39 | 30XF-W8M4-N7S | ARNAB | PAL | Research Scholar | JADAVPUR UNIVERSITY | West Bengal, India |
40 | 30XG-R20D-VN7 | Mounashree | H D | Postgraduate | JSS Science And Technology | Karnataka, India |
41 | 30XF-ZRQB-RZG | Sinchana | K R | Research Scholar | JSS Science and Technology University | Karnataka, India |
42 | 30Z0-04LL-0HQ | Shohanur Rahman | Sagor | Postgraduate | Khulna University of Engineering & Technology | Bangladesh |
43 | 30XV-5W83-G0Z | NAVOJYOTI | SARKAR | Postgraduate | Khulna University of Engineering and Technology (KUET) | Bangladesh |
44 | 30Z7-H67S-XP1 | Abhishek | Bhaisare | Research Scholar | MANIT | Bhopal |
45 | 30XC-5JVJ-XC9 | Fatimah | Eesa | Postgraduate | MGU | Kerala, India |
46 | 30XP-LCX2-X9C | Ashwani | Maurya | Research Scholar | Motilal Nehru National Institute of Technology | Uttar pradesh |
47 | 30ZD-NS6B-QFM | Muhammed | Azeem V | Research Scholar | National Institute of Technology Calicut | Kerala, India |
48 | 30X7-X3Z0-2GK | Rodali | Goswami | Research Scholar | NIT Arunachal Pradesh | Arunachal Pradesh, India |
49 | 30Z5-QXSL-6Q8 | Jeetendra | Mishra | Research Scholar | NIT RAIPUR | CHATTISGARH, INDIA |
50 | 30ZC-XR52-6SP | Sandhya | K S | Research Scholar | PSG College of Arts and Science College | Tamil Nadu, India |
51 | 30X7-4922-HXC | Prachibarsa | Panda | Research Scholar | Ravenshaw University | India |
52 | 30XP-LTRX-TMD | Sugirtha | B | Research Scholar | SRM Institute of Science and Technology | Tamil Nadu, India |
53 | 30Z4-G0PT-SS5 | SONIYA | SELAS D | Research Scholar | SRMIST | Tamil Nadu, India |
54 | 30XG-TS1F-LDJ | Chandrakala | S | Research Scholar | University of Mysore | Karnataka, India |
55 | 30XP-PLNJ-J2T | Yamini | Lingala | Postdoctorate | VCIWU | Telangana |
56 | 30Z8-C03Q-RL7 | T Kedara | Shivasharma | Research Scholar | Visvesvaraya National Institute Of Technology Nagpur | Maharashtra |
57 | 30XG-9GR5-ZMH | Tathagata | Sardar | Research Scholar | Visvesvaraya Technological University- Muddenahalli Campus | India |
58 | 30XB-SP7D-T95 | Manisha | Jain | Research Scholar | India | |
59 | 30Z4-3QR1-6GH | MRINAL | BHARAD | Research Scholar |
Detailed Daywise Schedule
DAY 1 | NANOMATERIALS
ZnO Nanoparticles
From FWHM to Crystallite Size & Microstrain
You will learn:
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Peak broadening
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Instrumental vs sample broadening
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Crystallite size
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Microstrain
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Profile parameters
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FullProf refinement
Guided Dataset
ZnO nanoparticles
Home Practice
CeOâ‚‚ nanoparticles | TiOâ‚‚ nanoparticles | SnOâ‚‚ nanoparticles
Scientific question:
What is responsible for peak broadening in a nanocrystalline material?
DAY 2 | SPINEL MATERIALS
CoFeâ‚‚Oâ‚„
From Atomic Positions to Site Occupancy
You will learn:
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Spinel structure
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Tetrahedral and octahedral sites
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Site occupancy
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Cation distribution
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Occupancy constraints
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Interpretation of refined occupancies
Guided Dataset
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CoFeâ‚‚Oâ‚„
Home Practice
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NiFe₂O₄ | MnFe₂O₄ | Fe₃O₄
Scientific question:
How are cations distributed among crystallographic sites?
DAY 3 | PEROVSKITE MATERIALS
BaTiO₃
From Crystal Structure to Structural Refinement
You will learn:
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Space group
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Crystal symmetry
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Atomic positions
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Structural distortion
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Atomic parameters
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Intensity-based structural interpretation
Guided Dataset
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BaTiO₃
Home Practice
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SrTiO₃ | PbTiO₃ | KNbO₃
Scientific question:
How can XRD refinement help distinguish structural models?
DAY 4 | DOPED MATERIALS
Al-Doped ZnO
From Peak Shifts to Structural Interpretation
You will compare:
ZnO → Al:ZnO
You will investigate:
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Peak shifts
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dâ‚•â‚–â‚—
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Lattice parameters
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Unit-cell volume
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FWHM
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Crystallite size
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Microstrain
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Possible secondary phases
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Occupancy where appropriate
Guided Dataset
Al-doped ZnO
Home Practice
Ga-doped ZnO | In-doped ZnO | Different Al concentrations in ZnO
Scientific question:
What structural changes occur when a material is doped?
DAY 5 | BATTERY MATERIALS
LiFePOâ‚„
From Phase Identification to Quantitative Phase Analysis
You will learn:
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Multiple phases
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Scale factors
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Phase fractions
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Quantitative phase analysis
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Overlapping reflections
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Phase-specific refinement
Guided Dataset
LiFePOâ‚„
Home Practice
FePOâ‚„ | LiCoOâ‚‚ | LiMnâ‚‚Oâ‚„
Scientific question:
How much of each crystalline phase is present?
DAY 6 | CRYSTALLINE COMPOSITES
Composite Material
From Individual Phases to a Multiphase Model
You will learn:
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Components vs phases
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Multiple structural models
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Peak overlap
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Phase-specific parameters
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Scale factors
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Preferred orientation where appropriate
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Limitations of XRD for poorly crystalline components
Guided Dataset
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Si–Graphite composite (final dataset subject to validation)
Home Practice
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LiFePOâ‚„/C | CoFeâ‚‚Oâ‚„/VOâ‚‚ | TiOâ‚‚/Carbon
Scientific question:
How can the diffraction contributions of different crystalline components be modelled together?
DAY 7 | MULTIPHASE MATERIALS
Rutile + Anatase TiOâ‚‚
From Multiphase Refinement to Quantitative Interpretation
You will learn:
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Phase identification
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Multiphase model construction
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Scale factors
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Phase fractions
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Lattice parameters
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Profile parameters
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Size/strain where appropriate
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Refinement validation
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Physical interpretation
Guided Dataset
Rutile + Anatase TiOâ‚‚
Home Practice
Anatase-rich | Intermediate anatase/rutile | Rutile-rich
Scientific question:
When is a multiphase Rietveld model scientifically reliable?
Speaker: Dr. Nikhil Aggarwal
Currently, our organisation is under the leadership of Dr. Nikhil Aggarwal, who brings a wealth of knowledge and experience in the computational investigation of molecules, utilising various Density Functional Theory (DFT) approaches. Dr. Aggarwal earned his Ph.D. in Physical Chemistry from the prestigious Department of Chemistry at the Indian Institute of Technology (IIT) Madras in 2017, and he also holds both an M.Sc. and B.Sc. from the University of Delhi. With an impressive portfolio that includes five publications in highly respected international journals, such as those published by the American Chemical Society and Wiley, as well as a book published by Lambert Publishing House in Germany, Dr. Aggarwal has made significant contributions to the field. Furthermore, he was an active participant in the International Conference on Modern Computational Methodologies and Challenges held at the University of Washington, USA, in 2016.
He is actively committed to promoting computational science through online workshops and hands-on training in academic institutions and research industries. We take pride in being the first to offer hands-on training, both online and onsite, in quantum chemical calculations using Density Functional Theory (DFT) approaches. We are proud to announce that in just 5 years, he has successfully trained over 10,000+ graduate students, research scholars, professors, and industry experts from 70+ countries, including the US, UK, Saudi Arabia, Mexico, Brazil, Malaysia, Kuwait, Germany, Peru, South Korea, India, Finland, Turkey, Iraq, Australia, Philippines, Spain, Jordan, Chile, Taiwan, South Africa, Pakistan, Nepal, Bangladesh, Nigeria, Morocco, Egypt, Sri Lanka, and Algeria, Singapore, Columbia, Sweden, Botswana, Belgium, Canada. His efforts have garnered a rating of 4.76 out of 5.00 from more than 700 international and national participants in our previous workshops. This achievement reflects his commitment to providing high-quality training and education in computational chemistry.
We look forward to continuing our mission of empowering individuals across the globe with valuable skills and knowledge.







