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Gold Nanospehere (Au28) 1 nm Structure

Vanadium Diselenide (VSe2) Bilayer Structure

Anion Rich Cadmium Sulphide Nanosphere (1 nm)

Titanium Dioxide (TiO2) Nanowire Aspect Ratio 100

Gold Nanosphere on Graphene Heterostructures

10-Day Online Hands-on Training
[Online Live Sessions along with Complete Recordings]

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Density Functional Theory (DFT) Modelling of Advanced Materials

Module A: Designing of Solid State Materials, Nanospheres, Quantum Dots, 2D-Layered Structures, Core-Shell NPs, Nanowires and rods, Heterostructures

Module B: Electronic Structure studies (Computed Band gap <-> UV-vis spectrum, Band Structure and Density of States), direct vs indirect bandgap materials, Electron and Hole Mobilities/effective masses

Module C: SCF Convergence, Strucutral Optimization, Intermolecular Interactions Studies via Molecular Dynamics: Application in Sensors, Catalysis, and Surface Adsorption

Module D: Vibrational Frequency analysis, Magnetization

Software Packages: Quantum Espresso, Vesta, and Avogadro

Date: 24 March 2026 - 2 April 2026

Timing: Morning Batch: 9:00 AM – 10:00 AM IST or Evening Batch: 9:00 PM – 10:00 PM IST

Speaker: Dr. Nikhil Aggarwal [Acad Head (CACR); Ph.D. Chemical Science, IIT Madras; M.Sc. (University of Delhi)]​

Introduction

We are glad to announce a 10-Day Online Hands-on Training program on DFT Modelling of Advanced Materials [DFT-Advanced] (using Free Software Tools: Quantum Espresso, Burai, and Vesta).

  • In recent years, major scientific and industrial interest has been attracted to the multiscale structures involving nanoparticles, thin films, monolayers, etc, and their structure-property relationships. The need for such novel materials demands understanding the changes in structural and dynamical properties caused at the microscopic level.

  • Electronic structure calculations from Density functional theory (DFT) are a well-established approach for predicting a large range of material properties. Not surprisingly, many advances have been made in theoretical models and simulation approaches to predict electronic structure, optical behavior, and magnetic and mechanical properties.

Click below for Registration: Deadline 9:00 pm, 23 March 2026

Active Participation of Researchers from Top 100 Universities

Detailed Daywise Schedule

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Day 1: 24 March 2026

A. Software Applications Installation: Quantum Espresso, Vesta, Avogadro

B. Structural Designing Part 1: Nanocrystal (1 - 100 nm) and Quantum Dot (0.1 - 10 nm)

1. Gold Nanocluster (Variable Sizes): Spherical Shape

2. Copper Nanocluster

3. Graphite Nanocystal (Variable Sizes): Spherical Shape

4. CdSe Nanocrystal Cation or anion-rich

Day 2: 25 March 2026

Structural Designing Part 2: Layered Structure (Monolayer, Bilayer, and Multilayer) Unit Cell Designing: Supercell

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 26 March 2026

Structural Designing Part 3: Nanowire with Aspect Ratios 100-200

  1. Gold

  2. TiO2

  3. Pt@Pd Coreshell Nanowire

Day 4: 27 March 2026

Structural Designing Part 4: Heterostructures

  1. C60 on Graphene Layer, CdI2 on Graphene Layer, Gold on Graphene Layer

  2. MoS2 on WSe2 Monolayer

  3. Graphene on Cu (111)

Day 5: 28 March 2026

Calibration of Input parameters for properties computation

  • Pseudopotentials (Ultrasoft and projector-augmented-wave), PBE, Parametrization: plane wave function, kinetic energy & charge density cut-off, doping, charge calculation

  • Selection of high symmetry K-points for SCF

  • Self-Consistent Field (SCF) calculation, Energy Threshold

  • Calculation of BAND-GAP from SCF calculation

Day 6: 29 March 2026

Properties Computations Part 1: Band gap computations for:

  1. Si unit cell structure

  2. n-type and p-type semiconductors

  3. Ionic crystals: BaAl2O4, etc.

  4. Organic materials: Pentacene, etc.

  5. Nanoparticles: Au, Ag, MoS2, etc.

  6. Layered Structures, Nanoribbons, Nanorods, Heterostructures

Validation using Literature databases.​

Day 7: 30 March 2026

Properties Computations Part 2: Structural Optimization

  • DFT Structural optimization (relax and vc-relax): doped unit cell, ionic crystals, nanocluster, monolayer

Properties Computations Part 3: Electronic Behaviour of Materials

  • Electronic properties calculation: Band Structure (E vs. K: Dispersion curves) Calculations for conductors, semiconductors & insulators

  • Direct vs Indirect Semiconductors

  • Charge carrier (electron and hole) effective mass calculations

  • Density of States (DOS): Transition probabilities

Properties Computations Part 4: Magnetic Behaviour of Materials

  • Spin polarised Magnetic Moment calculation

Day 8: 31 March 2026

Properties Computations Part 5: Photovoltaic Studies

  • Electrical Conductivity: Effective Mass Calculation from Computed Band Structure Curve, Electronic Mobility

  • Partial Density of States Calculation, Orbital Contribution

Day 9: 1 April 2026

Properties Computations Part 6:​ Non-covalent Interactions

  • Quantification of Intermolecular Interactions

  • Timescale of Interaction

  • Temperature and Pressure-dependent interaction

  • Surface Adsorption

Properties Computations Part 7: Molecular Dynamics study

  • Molecular Dynamics (MD) Study: Temperature and Pressure Dependence

Day 10: 2 April 2026

Properties Computations Part 8: Crystallographic studies

  • Simulate Powder XRD PATTERN using VESTA

Concluding Remarks

Participants List: Updated 6:00 PM IST, 16th March 2026​

No
Order number
First Name
Last Name
Academic Status
Present University/ Industry enrolled
State, Country
1
302W-PHRF-N5J
Asif
A
Professor
University College Thiruvananthapuram, Affiliated to University of Kerala
Kerala,India
2
302X-VZ25-1TS
ANGELENA
JOHN PETER
Professor
UNIVERSITY OF MADRAS
Tamil Nadu, India
3
3031-25MD-PBC
CJ
Sreelatha
Professor
Kakatiya University ,Warangal
Telangana
4
3031-M0B7-8T1
Dr. Shailajha
Sathiyaseelan
Assistant Professor
Manonmaniam Sundaranar University
Tamil Nadu
5
302X-WNTW-KKP
Melda
Francis
Assistant Professor
Mercy College, Palakkad affiliated to University of Calicut
India
6
302X-K1CX-QMC
Anu
Philip
Assistant Professor
Mahatma Gandhi University, Kottayam
Kerala, India
7
302M-4SL8-CDW
Shakina
J
Associate Professor
Sarah Tucker College, Manonmaniam Sundaranar University
Tamil Nadu, India
8
302X-64S6-F0B
Dr. Prajila
M
Assistant Professor
Malabar Christian College, Calicut
Kerala, India
9
301T-HCDW-0XZ
Govind
Raj
Assistant Professor
Malabar Christian College, University of Calicut
Kerala, India
10
302S-442P-91W
Anuja
Naik
Assistant Professor
P.E.S.'s Ravi S. Naik College of Arts and Science
Goa, India
11
302M-M5T6-BKM
DR. SUNESH
C. D.
Assistant Professor
University of Kerala
Kerala, India
12
3023-VSXP-TKT
Dr. Rani
J R
Assistant Professor
University College, Trivandrum
Kerala
13
3026-QBQW-HXH
Sasanka
Dalapati
Assistant Professor
Central University of Tamil Nadu
Tamil Nadu, India
14
302S-S24Q-9W2
Monisha
P J
Assistant Professor
St. Pius X College Rajapuram, Kasaragod
Kerala, India
15
302T-3JB1-181
Pankaj
Chari
Faculty
Beyoundskool
Goa
16
302R-K1ZK-X18
Pankaj Kumar
Dubey
Research Scholar
Academy of Scientific and Innovative Research (CSIR-INDIAN INSTITUTE OF PETROLEUM DEHRADUN)
UTTRAKHAND INDIA
17
301W-M0P1-TJB
JOHN ANDREWS
STALINE C
Research Scholar
Banasthali Vidyapith University
Rajasthan, India
18
3037-BJ4Q-333
Ashwin
V
Research Scholar
B S Abdur Rahman Crescent Institute of Science and Technology
Tamil Nadu, India
19
3039-QWH6-51R
Ajay
G
Research Scholar
B. S. Abdur Rahman Crescent Institute Of Science And Technology
20
3023-QNPD-1D5
Kaviarasu
C
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
21
302C-WFBS-WDG
VARADHARAJAN
E
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
22
302D-5VX6-9NC
SRIVARTHINE
K
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
23
302D-ZQ5W-PW2
NEHA
JAYAN
Postgraduate
Central University of Tamil Nadu
Tamil Nadu, India
24
302J-DFRF-0ZL
Arockiya Amalraj
S
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
25
302S-N6T8-J0G
Aswin
K
Research Scholar
Central University of Tamil Nadu
Tamilnadu, India
26
302W-W0P7-C5W
PARAMESWARI
V
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
27
302W-WW5B-WWW
Amitha
Fernandes
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
28
302L-VHPG-L88
Arivazhagi
G
Research Scholar
Central University of Tamil Nadu Thiruvarur
Tamil Nadu, India
29
302S-WT9P-ZL3
Satvir
Singh
Research Scholar
Desh Bhagat University, Mandi Gobindgarh
Punjab, India
30
3032-8FKD-83T
Adarsh
Pullojwar
Research Scholar
Gondwana University, Gadchiroli
India
31
3032-K0VL-B18
Tanushree
Akkewar
Research Scholar
Gondwana University, Gadchiroli
Maharashtra, India
32
3039-414X-V17
Shruti
Nidhi
Postgraduate
HBNI, NISER
Odisha, India
33
3039-4185-HQ6
Bidita
Panda
Postgraduate
HBNI, NISER
Odisha, India
34
302M-DKCX-B5T
Chava
Ramakrishna
Postdoctorate
Indian Institute of Chemical Technology (IICT) - CSIR
Telangana
35
3037-73J4-8G2
Srijita
Chakraborty
Research Scholar
Indian Institute of Technology (IIT) HYDERABAD
HYDERABAD, INDIA
36
3031-QRHM-VTC
Sourav
Maity
Postdoctorate
Indian Institute of Technology (IIT) JODHPUR
Rajasthan
37
302J-CFPQ-JDL
Kishore
Behera
Postgraduate
Indian Institute of Technology (IIT) Madras
Tamil Nadu, India
38
3036-2RBX-L1Z
Jaganathan
Murugan
Research Scholar
Indian Institute of Technology (IIT) Ropar
Punjab
39
302L-V4S0-QN8
Dr. Randeep
Kaur
Postdoctorate
ISRO
Karnataka, India
40
3035-W01S-C6H
Aneesha
Anilkumar
Postgraduate
Kerala University
Kerala
41
302S-Q412-RBH
Navojyoti
Sarkar
Postgraduate
Khulna University of Engineering & Technology
Bangladesh
42
302Q-T61B-XVV
Kavya
S
Research Scholar
KPR Institute of Engineering and Technology
Tamil Nadu, India
43
302W-2CLM-J1W
Radha
Ramamoorthi
Research Scholar
KPR Institute of engineering and Technology, Coimbatore
India
44
3039-Z37T-XWM
HARIKRISHNAN
M
Research Scholar
MADURAI KAMARAJ UNIVERSITY
Tamil Nadu, India
45
302W-HPFL-SC9
Yash
Yadav
Research Scholar
Maharaj Sayajirao University of Baroda
Gujarat, India
46
302Z-1K7T-WT4
Sreelakshmi
U
Postgraduate
Mahatma Gandhi University, Kottayam
Kerala, India
47
302Q-NFZ6-XW2
Emy
Tomy
Research Scholar
Mahathma Gandhi University
India
48
302C-7KKB-QMP
Tejaswi
D P
Research Scholar
Manipal Institute of Technology
Karnataka, India
49
3036-WW97-DMM
Alin Rose
J
Research Scholar
Manonmaniam Sundaranar University
India
50
3039-FX3B-Q57
ARUN PRAKAASH
J F
Research Scholar
Manonmaniam Sundaranar University
Tamil Nadu, India
51
302W-92SG-FVM
Priyansh
Dehal
Undergraduate
NSCBM GOVERNMENT COLLEGE HAMIRPUR, HIMACHAL PRADESH UNIVERSITY
SHIMLA
52
3023-3Q63-573
Anup
Debnath
Pachhunga University College
Mizoram, India
53
302Z-86CJ-5KX
Diksha
Garg
Research Scholar
Panjab University
Chandigarh
54
302W-QHS4-DP9
Vishal
Thakur
Research Scholar
Panjab University
Chandigarh, India
55
301V-3XFB-XW6
Raju
Belekar
Postgraduate
RTM Nagpur University
India
56
302M-4SL8-CDW
Felcia
H
Research Scholar
Sarah Tucker College, Manonmaniam Sundaranar University
Tamil Nadu, India
57
302M-4SL8-CDW
Catherine Golda
C P
Research Scholar
Sarah Tucker College, Manonmaniam Sundaranar University
Tamil Nadu, India
58
302N-3X12-0SG
Priyanka
Mitra
Postdoctorate
Tata Institute of Fundamental Research (TIFR)
Hyderabad, India
59
302N-4CKL-KH7
Debalina
Giri
Research Scholar
Tata Institute of Fundamental Research (TIFR)
Hyderabad, India
60
302W-G8CX-S32
JITEN
DHAKA
Postgraduate
University of Delhi
Delhi
61
302X-4509-3BR
RANJIT
PAL
Research Scholar
VIDYASAGAR UNIVERSITY
WEST BENGAL, INDIA
62
301Z-H0ND-DFR
Shubhangi
Athawale
Research Scholar
63
302X-QZKW-6ZB
Gayathri
Sampath
Postdoctorate

​​​​​​​​​​​

  1. Dr. Susantha Ganegamage, Assistant Professor at Lamar University, Texas, United States of America (USA) DFT-G

  2. Dr. Binod R Giri, Senior Research Scientist at King Abdullah University of Science and Technology (KAUST), Saudi Arabia DFT-G

  3. Dr. Shaza Massarani, Professor (Full) at King Saud University (KSU), Saudi Arabia DFT-G

  4. Dr. Aziz Unnisa, Associate Professor at the University of Hail (UOH), Saudi Arabia DFT-G

  5. Dr. Abdel-Baset H. Mekky, Professor (Associate), Qassim University (QU), Saudi Arabia DFT-G

  6. Dr. Hela Ferjani, Professor (Associate), Imam Mohammad ibn Saud Islamic University (IMSU), Saudi Arabia DFT-G

  7. Dr. Felipe Cordova LozanoFundación, Professor,  Universidad de las Américas-Puebla (UAP), Mexico DFT-G

  8. Dr. Murali Venkata Basavanga Unnamatla, Fulltime Professor, Universidad Autónoma del Estado de México - Inicio (UEE), Mexico DFT-G

  9. Dr. Jose Manuel Bravo-Arredondo, Professor (Associate), Autonomous University of Tlaxcala (UOT), Mexico DFT-G

  10. Dr. Syed Shaheen Shah, Assistant Professor, Kyoto University (KU), Japan DFT-G

  11. Dr.Elhassane Mohamed Abdssalam Anouar, Associate Professor, Prince Sattam bin Abdulaziz University (PSAU), Saudi Arabia DFT-G

  12. Prof. (Dr.) Amartya Sengupta, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India DFT-G

  13. Prof. (Dr.) Arindam Sarkar, Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD

  14. Prof. (Dr.) Chandramohan Palogi, Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India RRD

  15. Prof. (Dr.) Manikandan P, Professor, Indira Gandhi Centre for Atomic Research (IGCAR), Kalpakkam, Tamil Nadu, India RRD

  16. Prof. (Dr.) Rajesh Prasad, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India RRD

  17. Prof. (Dr.) Santu Dey, Professor, Variable Energy Cyclotron Centre, India DFT-M

  18. Prof. (Dr.) Subrato Bhattacharya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  19. Prof. (Dr.) Vinod Kumar Kannaujiya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  20. Prof. (Dr.) Krishna Kumar Singh, Professor, Birla Institute of Technology and Science (BITS) Pilani, Dubai, United Arab Emirates DFT-M

  21. Prof. (Dr.) Prashant  Kharkar, Professor, Institute of Chemical Technology (ICT), Mumbai, Maharashtra, India CADD

  22. Prof. (Dr.) Bivas Dam, Professor, Jadavpur University (JU), West Bengal, India RRD

  23. Prof. (Dr.) Ozair Alam, Professor, Jamia Hamdard University (JHU), New Delhi, India CADD

  24. Prof. (Dr.) Satyajit Banerjee,  Professor, Indian Institute of Technology (IIT) Kanpur, India DFT-M

  25. Prof. (Dr.) Parnika Das, Professor, Homi Bhabha National Institute (HBNI), India DFT-M

  26. Dr. Sandeep Pokharia, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-M

  27. Dr. Surendra Singh, Associate Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M

  28. Dr. Rajeev Kumar, Associate Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M

  29. Dr. R C Das, Associate Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M, DFT-M_A, RRD

  30. Dr. Ajish Kumar K S, Assistant Professor, Bhabha Atomic Research Centre (BARC), Maharashtra, India ​DFT-M

  31. Dr. Abhijeet L. Sangle, Assistant Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD, DFT-M

  32. Dr. Apurav Guleria, Assistant Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M, RRD

  33. Dr. Bani Mahanti, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India  DFT-G

  34. Dr. D N V V Konda Lutukurthi, Assistant Professor, Indian Institute of Technology (IIT-ISM) Dhanbad, Jharkhand, India DFT-G, DFT-M

  35. Dr. Debasish Manna, Assistant Professor, Indian Institutes of Science Education and Research (IISER) Bhopal, Madhya Pradesh, India DFT-G 

  36. Dr. Divya Kushwaha, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  37. Dr. Kodanda Ram Mangipudi, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India RRD

  38. Dr. R Lalneihpuii, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  39. Dr. Rahul Sharma, Assistant Professor, Indian Institutes of Science Education and Research (IISER) Berhampur, Odisha, India DFT-M

  40. Dr. Sandeep Patel, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  41. Dr. Santanu Mandal, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India DFT-M, DFT-M_A

  42. Dr. Selvakumar Jayaprakasam, Assistant Professor, Homi Bhabha National Institute (HBNI), Tamil Nadu, India DFT-M

  43. Dr. Sonal Shrivastava, Assistant Professor, Indian Institute of Technology (IIT) Patna, Bihar, India RRD

  44. Dr. Sree Rama Murthy Anupindi, Assistant Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-G

  45. Dr. Subhas Samanta, Assistant Professor, Indian Institute of Technology (IIT) Jammu, Jammu and Kashmir DFT-G

  46. Dr. Sumit Kamal, Assistant Professor, Indian Institute of Technology (IIT) Jodhpur, Rajasthan, India DFT-G, DFT-M

  47. Dr. Supriyo Ghosh, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M

  48. Dr. Sushil Kumar, Assistant Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-G

  49. Dr. Veeramani Chidambaranathan, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M

  50. Dr. Venkatadivakar Botcha, Assistant Professor, BioSense Institute, University of Novi Sad, Novi Sad, Serbia DFT-

Thank you to the Top 50 Faculty for attending our Training! Your commitment is Inspiring

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 4 years, he has successfully trained over 5,000 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.

Salient Features

  • The Hands-on-Training Program is planned for Faculty, Post-docs, Research Scholars, and post-graduate students.

  • The training session is well-designed to meet the needs of Research Articles. 

  • The links to download the required free software for training will be provided. We understand the Academic schedules of participants, so complete lecture recordings will be given to all participants.

  • Hands-on Training sessions will be held in an online mode via Zoom

  • Lecture Mode: English

  • e-certificates will be provided to all registered participants (subject to a minimum 4/10 attendance)

  • Training will be provided on the Windows Operating system

  • Programming and coding knowledge are not required for the above hands-on training.

  • On successful Registration, an automated email will be sent to confirm your participation.

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Registration Deadline: 9 PM, 23 March 2026)

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