7-Day Online Training

Density Functional Theory Modelling at Molecular Level using Gaussian (DFT-G)

Spectral (IR, UV-Vis, NMR, Raman, and Fluorescence) Characteristics, Chemical Reactions, Intermolecular Interactions, Charge Transfer (MLCT & LMCT), Photovoltaics Studies, Chemical Hardness, Softness, Electron Affinity, and Electronegativity

Date: 22 Feb. 2026 - 28 Feb. 2026

Morning Batch: 9:00 AM – 10:00 AM IST Or Evening Batch: 9:00 PM – 10:00 PM IST

[Online Live Sessions along with Complete Recordings]

Speaker: Dr. Nikhil Aggarwal [Ph.D. Chemical Science, IIT Madras; M.Sc. (D.U.) & B.Sc. (DU)]

*Participants must have pre-installed GaussView and Gaussian Software Applications.* Participants can check the Supercomputing Resource at their respective Institutions (Links in Brochure).

Brochure

Registration

Introduction

We are glad to announce a 7-day Online Hands-on Training program on DFT Modelling of Molecules using Gaussian Software (DFT-G): Spectral (IR, UV, NMR, Raman and Emission Characteristics), Intermolecular Interactions, Chemical Reactions, and Charge Transfer studies.

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

Salient Features

The Hands-on Training Program is planned for Faculty, Post-docs, Research Scholars, and post-graduate students (Certification of Training Completion).
The training session is designed as per the guidelines defined by the UGC and can be used to publish Research Articles.
We understand the Academic schedules of participants, so complete lecture recordings will be given to all participants.

Hands-on training sessions will be taken in online mode. Lecture Mode: English
E-certificates will be provided to all registered participants.
Training will be provided on the Windows Operating system
Programming and coding knowledge is not required for the above hands-on training.
On successful Registration, an automated email will be sent to confirm your participation.

Click below for Registration (Deadline: 9 pm, 21st February 2026, Saturday)

Registration

Brochure

Participants List: Updated 9 am, 1st March 2026
Registration Deadline: 9 pm, 21st Feb. 2026 (Saturday)

S No	Order number	Participants First Name	Participants Last Name	Academic Status	Present University/ Industry enrolled/associated to	State, Country
1	2ZZQ-B8RQ-P73	Dr.	M. A. Shukur	Assistant Professor	Satvahana University, Karimanagar	Telangana
2	3013-DRS4-01K	Krishan	Kumar	Postdoctorate	University of Hokkaido	Sapporo, Japan
3	3001-6DBR-8PT	G.	Shobana	Research Scholar	Alagappa University	Tamil Nadu, India
4	2ZW3-CTLR-VPD	Mustafa	Attar	Research Scholar	B.M.S College of Engineering Bengaluru affiliated to VTU Belagavi	Karnataka, india
5	2ZXQ-Z289-818	Ujala	Maddheshiya	Research Scholar	Banaras Hindu University	Uttar Pradesh
6	2ZZ7-2CBB-791	Eitun	Kachhap	Research Scholar	Birla Institute of Technology, Mesra, Ranchi	Jharkhand, India
7	2ZXN-MB1M-25F	Deepa Rani	Basumatary	Research Scholar	Bodoland University	Assam
8	2ZXN-LZFG-7KF	Katyayani	Joshi	Research Scholar	CSIR-Indian Institute of Toxicology Research (CSIR-IITR)	Uttar Pradesh, India
9	2ZXL-Z00L-D93	RUCHI	DUBEY	Research Scholar	Defence Research and Development Establishment	Madhya Pradesh, India
10	2ZWN-97WP-DG6	Urvashi	Chawla	Postgraduate	Delhi Technological University	Delhi
11	2ZW3-D9WK-VTN	Nilakhi	Chetia	Undergraduate	Gargaon College, Dibrugarh University	Assam, India
12	2ZXJ-KSWB-VQT	Shraddha	Chauhan	Postgraduate	Gautam Buddha University	Uttar pradesh
13	3009-Q4W4-WT2	Keerthika	K	Research Scholar	Government Arts college, Nandanam (University of Madras)	Tamil Nadu, India
14	3009-W5M3-D4K	Sumit	Bhatt	Research Scholar	IISER Bhopal	Madhya Pradesh, India
15	2ZWW-V05W-S13	Varun	Upreti	Postgraduate	Indian Institute of Petroleum	Uttarakhand, India
16	2ZXX-MFL8-VRF	Potla	Yedukondalu	Research Scholar	Indian Institute of Science (IISc) Bangalore	India
17	300B-M7FM-CLB	Aritra	Guha	Research Scholar	Indian Institute of Technology (IIT) Bombay	Maharastra, India
18	2ZW5-NDCM-FS6	Afzal	.	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Asam, India
19	2ZXJ-Q5BT-FZF	Swastika	Das	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam, India
20	2ZWJ-K114-FDN	VRINDA	NAIR	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam, India
21	2ZXX-T2W3-DMK	Priya	Patra	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Guwahati, Assam
22	2ZZ0-TJV6-J9J	Srijani	Chakraborty	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam, India
23	2ZZ0-TR5G-H6V	Afreen	Javed	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam,India
24	2ZZB-RHPZ-DFD	N. ANJANA	SINGHA	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam, India
25	2ZZR-HBVM-7F7	ARUP	DAS KANUNGO	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam
26	3004-J9G5-T0D	Alok	Kumar	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam
27	3009-KB8Z-QV9	Manjunath	Ningapur	Research Scholar	Indian Institute of Technology (IIT) Guwahati	India
28	3009-S78Q-C3V	Halida	Khatun	Research Scholar	Indian Institute of Technology (IIT) Guwahati	Assam, India
29	3005-SLKF-Q8Q	Ashok	Kumar	Research Scholar	Indian Institute of Technology (IIT) Kharagpur	West Bengal, India
30	3009-L6X9-N12	Harish	Singh	Research Scholar	Indian Institute of Technology (IIT) Kharagpur (Completed PhD)	India
31	2ZXP-1ZPK-X3W	Pritam	Samanta	Research Scholar	Indian Institute of Technology (IIT) Patna	Bihar
32	2ZXN-WBLD-LX6	Panaha		Research Scholar	Indian Institute of Technology (IIT) Roorkee	Uttrakhand
33	3009-SZK4-2BR	ROHIT	BISHT	Research Scholar	INSTITUTE OF NANO SCIENCE AND TECHNOLOGY, MOHALI	PUNJAB, India
34	2ZXQ-NSJN-CSK	Subham	Adhikari	Postgraduate	Jadavpur University	West Bengal, India
35	2ZZQ-RN76-SM9	Dibyangshu	Chandra	Research Scholar	Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)	Karnataka
36	300D-LSFD-1ZF	Gokul	M	Research Scholar	Jawaharlal Centre for Advance Scientific Research	India
37	2ZXB-8S6B-WS3	Nihal	Anil Telange	Postgraduate	Karamveer Bhaurao Patil College, Vashi, Navi Mumbai	India
38	2ZXQ-4FWG-B3D	Donny Desmond	Wahlang	Research Scholar	National Institute of Technology (NIT)	Meghalaya, India
39	3001-5LWB-S3J	KURAKU	PRASAD	Research Scholar	NATIONAL INSTITUTE OF TECHNOLOGY (NIT) ANDHRA PRADESH	ANDHRA PRADESH
40	3008-G71N-6D8	Tripti	Jain	Research Scholar	National Institute of Technology (NIT) KURUKSHETRA	Haryana, India
41	2ZXG-HJJ5-NFP	NITHYA	MARIAPPAN	Research Scholar	National Kaohsiung University of Science and Technology, Nanzhi campus	Kaohsiung, Taiwan
42	2ZWW-9287-6DT	Shardul	Khanduri	Postgraduate	Netaji Subhash University Of Technology	Delhi
43	2ZX2-859P-NMW	AU	Dinakar	Postgraduate	NISER	Odisa
44	2ZXN-XPWJ-LWM	Swetha	Sivasankar	Research Scholar	Pondicherry University	Pondicherry
45	3008-BPT5-55V	Disha	Mehta	Research Scholar	Saradar Patel University	Gujarat, India
46	2ZW3-KV2X-DB1	KRUPA JAYANTKUMAR	THAKKAR	Research Scholar	Sardar Patel University	GUJARAT
47	2ZWD-FTDP-6TR	Astha	Sahi	Research Scholar	Sardar Patel University	Gujarat, India
48	2ZWD-G3X1-GQP	Mahima	Chauhan	Research Scholar	Sardar Patel University	Gujarat India
49	2ZX5-ZS52-7W1	Sandip	Patange	Research Scholar	Sardar Patel University	India
50	2ZXL-SLX2-J9N	Ronak S	Patel	Research Scholar	Sardar Patel University	Gujarat
51	2ZWS-18JK-WPR	Adarsh	Kumar	Postgraduate	Siddharth University	Uttrar Pradesh, India
52	3008-T9SD-3ZZ	Shuvo	Saha	Research Scholar	University of Kalyani	West Bengal, India
53	3009-SZ6Q-QSP	Mahesh	Madar	Postgraduate	V.M.K.S.R.V. Arts, Science & V.S.B. Commerce College	Karnataka, India
54	2ZXG-G5SN-07Z	Bharti	Singh	Postgraduate		Uttrakhand
55	2ZXJ-QN6G-PR9	Josita	Majhi	Postgraduate

Detailed Daywise Schedule

Click Here for Registration

Day 1: 22nd Feb. 2026

Fundamentals

Introduction to Computational Science: Quantum Mechanical vs. Molecular Mechanical Calculations
Density Functional Theory (DFT)
Molecular size vs. accuracy vs. Time factor
Molecular Structure Building
Pre-optimization

Day 2: 23rd Feb. 2026

Molecular Structural Optimization

Basis Sets (6-311G* (d,p) and Functional (B3LYP, M062X etc.)
Geometry/Structure Optimization, Energy vs Iterations
Solvent Effect: Implicit model vs. Explicit mode, Solvent Mixtures
Energy Convergence

Day 3: 24th Feb. 2026

Frequency (Infrared Spectrum Computation)

Predict Stability
Dipole Moment Vector
Solubility
Vibrational frequencies (IR Spectrum)
Visualization of Vibrational Modes: Stretching vs. Bending, Asymmetric vs. Symmetric Stretching
Negative Frequencies and their correlation with intermediates and transition states
Frequency Shift on: Intermolecular interaction, Adsorption of molecule on surface, Metal Complexation