7-Day Online Hands-on-Training

Theme: 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: 25 August - 31 August 2025

Live Sessions are rescheduled to commence from next Monday, 25 August 2025. Please refer to the email for details.

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, 24th August 2025, Sunday)

Registration Link

Brochure

Participants List: Updated 9 am, 18th August 2025
Live Sessions are rescheduled to commence from next Monday, 25 August 2025. Please refer to the email for details.
Registration Deadline: 9 pm, 24th August 2025 (Sunday)

Certificates

S No	Order number	Participants First Name	Participants Last Name	Academic Status	Present University/ Industry enrolled/associated to	State, Country
1	2Z54-6V7X-S56	Sandeep	Pokharia	Professor	Banaras Hindu University (BHU)	U.P.
2	2Z4G-967W-R0M	Sumit	Mishra	Professor	Birla Institute of Technology and Science (BITs) Mesra	India
3	2Z4W-3355-BRR	Tanushree	Choudhury	Associate Professor	Vellore Institute of Technology (VIT) Chennai	Tamil Nadu
4	2Z5J-M6T9-4MW	Dr. Shashi	Bala	Associate Professor	University of Lucknow	Uttar Pradesh
5	2Z5H-FFT8-JW2	Deep	Shikha	Associate Professor	Birla Institute of Technology (BIT) Mesra, Ranchi	India
6	2Z5H-DP7J-P9C	Dr Raj	Kaushal	Assistant Professor	National Institute of Technology (NIT) Hamirpur	Himachal Pradesh
7	2Z4G-2THP-V19	Sai Prasad	Nayak	Assistant Professor	Dayananda Sagar University	Karnataka, India
8	2Z4H-Q4MK-N0D	Dr. Anuradha	Roy Choudhury	Assistant Professor	Ramanuj Gupta Degree College	Assam, India
9	2Z4W-20Z1-PQ2	Devyani	Srivastava	Assistant Professor	BBD NIIT, Lucknow	Uttar Pradesh
10	2Z58-HFK8-S42	Vittal Babu	Gudimetla	Assistant Professor	Central University of Tamil Nadu	Tamil Nadu
11	2Z5D-4NP7-VX6	Dr. Rajiv	Mall	Assistant Professor	Punjabi University, Patiala	Punjab
12	2Z5K-2J1T-CM0	JAYDEEP	ADHIKARY	Assistant Professor	Uluberia College	West Bengal, INDIA
13	2Z4V-DRRX-PHL	Yogesh	Kumar	Research Scholar	Banaras Hindu University	Uttar Prradesh, India
14	2Z5D-4HRD-9PK	SHIVAM	KUMAR	Research Scholar	Birla Institute of Technology (BIT), Mesra	JHARKHAND, INDIA
15	2Z5J-ZFHP-315	SUMIT	SUTRADHAR	Research Scholar	Assam University Silchar	Assam
16	2Z5K-089D-VFL	Subhadeep	Debnath	Research Scholar	Assam University, Silchar	Assam, India
17	2Z5D-4XK3-X26	PARMESHWAR	KUMAR	Research Scholar	Birla Institute of Technology (BIT), Mesra	Ranchi, JHARKHAND, India
18	2Z5D-5L7W-S71	Kumari	Suprita	Research Scholar	Birla Institute of Technology (BIT), Mesra	RANCHI JHARKHAND
19	2Z5J-XW02-124	DEEPAK KUMAR	DEOGHARIA	Research Scholar	Birla Institute of Technology (BIT), Mesra, Ranchi	JHARKHAND INDIA
20	2Z4W-866X-CGX	Ajit	Wadkar	Research Scholar	Birla Institute of Technology and Science (BITs) PILANI, HYDERABAD CAMPUS	Telangana,India
21	2Z5C-KF7N-H5Z	Arindam	Nandy	Research Scholar	Birla Institute of Technology and Science (BITs) PILANI, HYDERABAD CAMPUS	Telengana, India
22	2Z5C-N984-G8J	Izaz	Sk	Research Scholar	Birla Institute of Technology and Science (BITs) PILANI, HYDERABAD CAMPUS	Telangana
23	2Z5D-NN9M-13C	Ponnada	Chandrasekhar	Research Scholar	Birla Institute of Technology and Science (BITs) PILANI, HYDERABAD CAMPUS	Telengana, India
24	2Z5J-65QB-N0L	Nadira	Khatun	Research Scholar	Birla Institute of Technology and Science (BITs) PILANI, HYDERABAD CAMPUS	Telengana
25	2Z4W-D130-MTM	Tanishka	Pal	Research Scholar	Birla Institute of Technology and Science (BITs) Pilani, Pilani campus	RAJASTHAN, INDIA
26	2Z51-6C8T-DG4	Aashima		Research Scholar	Birla Institute of Technology and Science (BITs) Pilani, Pilani campus	RAJASTHAN
27	2Z51-6J4H-L1H	Khushika	Khushika	Research Scholar	Birla Institute of Technology and Science (BITs) Pilani, Pilani campus	Rajasthan, India
28	2Z54-3TXV-V79	AKSHITA	JAIN	Research Scholar	Birla Institute of Technology and Science (BITs) Pilani, Pilani campus	India
29	2Z4H-0WL9-N8G	Gopal Kumar	Mahato	Research Scholar	Central University of South Bihar	Bihar,India
30	2Z5C-QMXQ-HHS	Abhay Kumar	Yadav	Research Scholar	Central University of South Bihar	Bihar,India
31	2Z5K-L7X9-Q6R	Birkishore	Mahto	Research Scholar	Central University of South Bihar Gaya	Bihar
32	2Z57-D7DX-P3Q	Siva Kumar	S	Research Scholar	Central University of Tamil Nadu - Thiruvarur	TamilNadu, India
33	2Z5H-PR9X-PPR	SHANYDUL	ISLAM	Research Scholar	GAUHATI UNIVERSITY	ASSAM
34	2Z5K-14HK-N0H	Ajan	Bhuyan	Research Scholar	Gauhati University	Assam , India
35	2Z5K-1WP2-K3L	Rejaul	Hoque	Research Scholar	Gauhati University	Assam, India
36	2Z5K-4V6W-XZH	Swaraj	Pathak	Research Scholar	Gauhati University	Assam, India
37	2Z5C-LR2H-GQ1	Deepak	Kushwaha	Research Scholar	Indian Institute of Science (IISc), Bangalore	Karnatka
38	2Z5C-SGWR-0NC	Abhishek	Singh	Research Scholar	Indian Institute of Science (IISc), Bangalore	Karnatka
39	2Z5K-6SH6-PJZ	Shubhadip	Paul	Postgraduate	Indian Institute of Technology (IIT) Bhilai	Chattisgarh
40	2Z5J-KSP0-HN0	Tamanna	Yadav	Research Scholar	Indian Institute of Technology (IIT) Delhi	Delhi
41	2Z4T-SRWZ-HZF	Samrita	Sharma	Research Scholar	Indian Institute of Technology (IIT) Gandhinagar	Gujarat, India
42	2Z5F-HG87-QSB	Kritika	Agarwal	Research Scholar	Indian Institute of Technology (IIT) Gandhinagar	Gujarat
43	2Z5H-BMN1-MNR	Somdatta	Paul	Research Scholar	Indian Institute of Technology (IIT) Jodhpur	Rajasthan
44	2Z5J-R3TD-1NM	Pooja	Sharma	Postgraduate	Indian Institute of Technology (IIT) Jodhpur	Rajasthan
45	2Z4G-Z4KC-VHP	Gopika S.	Madhu	Research Scholar	Indian Institute of Technology (IIT) Madras	Tamil Nadu, India
46	2Z5C-SJH0-GHQ	Chetan	Saini	Research Scholar	Indian Institute of Technology (IIT) Roorkee	Uttrakhand
47	2Z5H-Z3LZ-MW0	Panaha	Chhillar	Research Scholar	Indian Institute of Technology (IIT) Roorkee	Uttrakhand
48	2Z5L-CD9J-B2D	Ashutosh Kr.	Tripathi	Research Scholar	Indian Institute of Technology (IIT) Roorkee	Uttarakhand, India
49	2Z4F-XFCW-93S	Jyoti	Rawat	Research Scholar	Indian Institute of Technology (IIT) Ropar	Punjab,India
50	2Z5F-PL13-XVW	Madan	Kumar	Research Scholar	Indian Institute of Technology (IIT) Ropar	Punjab, India
51	2Z50-WG17-P72	LEKSHMI R	NAIR	Research Scholar	Indian Institute of Technology (IIT) TIRUPATI	ANDRA PRADESH
52	2Z4F-S9D5-5JV	Arnab	Mandal	Research Scholar	Indian Institutes of Science Education and Research (IISER) BHOPAL	MADHYA PRADESH, INDIA
53	2Z50-WWZR-8HC	SHARAN	B	Research Scholar	Indian Institutes of Science Education and Research (IISER) THIRUVANANTHAPURAM	KERALA
54	2Z4J-1R3P-6XJ	Siddaram	Nadigar	Postgraduate	JSS College	India
55	2Z58-GCT5-25H	Tathagata	Choudhuri	Research Scholar	Kalyani University	West Bengal
56	2Z5H-LZK1-ZD7	Gitika	Gaur	Research Scholar	Malaviya National Institute of Technology (MNIT)	Rajasthan, India
57	2Z5C-0DRG-8VF	Rinkle	Jindal	Research Scholar	Malaviya National Institute of Technology (NIT)	Rajasthan
58	2Z4Q-2RTQ-FP9	Puneet	Gahlaut	Research Scholar	Malaviya National Institute of Technology (NIT) Jaipur	India
59	2Z5K-9ZF2-30Q	RENU	GUPTA	Research Scholar	Malaviya National Institute of Technology (NIT) Jaipur (Rajasthan)	Rajasthan
60	2Z5C-LDMF-CC4	Selvabharathi	S	Research Scholar	Mother Teresa Women's University	Tamil Nadu, India
61	2Z5C-P9QN-F72	Manjuladevi	B	Research Scholar	Mother Teresa Women's University	Tamil Nadu, India
62	2Z5J-ZDCJ-448	Archi	Mishra	Research Scholar	National Institute of Technology (NIT)	Karnataka
63	2Z5H-7QN8-8SN	Renu	Rani	Research Scholar	National Institute of Technology (NIT) Kuruksherta	Haryana
64	2Z5J-3LWM-NXK	Swati	Ghangas	Research Scholar	National Institute of Technology (NIT) Kuruksherta	Haryana, India
65	2Z54-CQX3-X2H	Kalpana	Sharma	Research Scholar	National Institute of Technology (NIT) Kurukshetra	Haryana
66	2Z54-D38Q-QLN	Arzoo	Gupta	Research Scholar	National Institute of Technology (NIT) Kurukshetra	Haryana, India
67	2Z54-D76N-Z4L	Sagrika	Kashyap	Research Scholar	National Institute of Technology (NIT) Kurukshetra	Haryana, India
68	2Z50-8HJ3-RKG	MUKESH	KUMAR	Research Scholar	National Institute of Technology (NIT) Patna	Bihar,India
69	2Z54-GCMZ-ZH4	Neeraj Kumar	Sah	Research Scholar	National Institute of Technology (NIT) Patna	Bihar, India
70	2Z5D-R59K-819	Gayatri	Chavda	Research Scholar	National Institute of Technology (NIT) Patna	Bihar, India
71	2Z5H-NJM5-DRV	Rasmiranjan	Hota	Research Scholar	NISER, BBSR	India
72	2Z5K-4XC3-7DV	Parveen	Abdulhaniff	Research Scholar	Periyar University	Tamilnadu, India
73	2Z5K-7QM9-ZFF	Bratin Kumar	Das		Pfizer	Tamil Nadu
74	2Z5H-RZKD-CXR	Manjeet	Singh	Research Scholar	Shiv Nadar Institute of Eminence	Uttar Pradesh
75	2Z5H-N5DL-L9X	TANIKA	SHARMA	Research Scholar	Shiv Nadar University	Uttar pradesh
76	2Z4G-1XNQ-12R	ANUVA	MONDAL	Research Scholar	Thapar Institute of Engineering and Technology	India
77	2Z4Q-SH47-NGR	Isha	Sharma	Research Scholar	Thapar Institute of Engineering and Technology	Punjab, India
78	2Z4V-3XQV-HM8	Sonia	Rani	Research Scholar	Thapar Institute of Engineering and Technology	Punjab, India
79	2Z50-V75B-VP2	Akanksha	Ranade	Research Scholar	Thapar Institute of Engineering and Technology	Punjab
80	2Z5C-GMH9-F9N	Anshu	Tyagi	Research Scholar	Thapar Institute of Engineering and Technology	India
81	2Z5C-JNVT-9KL	Zanab	Ansari	Research Scholar	Thapar Institute of Engineering and Technology	Punjab, India
82	2Z4V-8502-FHW	Riya	Ghanti	Research Scholar	University of Calcutta	West Bengal, India
83	2Z50-6NWZ-7V9	Seikh	Asif	Research Scholar	University of Calcutta	West Bengal, India
84	2Z58-20TF-N7Q	Maneesha	Sundaresan P P	Research Scholar	UNIVERSITY OF CALICUT	KERALA
85	2Z54-6JMV-9T0	SOUMALYA	BANERJEE	Research Scholar	University of Kalyani	India
86	2Z54-6ZQG-49V	Abu	Raihan	Research Scholar	University of Kalyani	India
87	2Z58-DN91-NFX	Suvam	Paul	Research Scholar	University of Kalyani	West Bengal
88	2Z5J-DCD8-WGT	SOURAV	DAS	Research Scholar	University of Kalyani	West Bengal, India
89	2Z4M-PPLC-J2J	Aparna	Kushwaha	Research Scholar	University of Lucknow	Uttar Pradesh
90	2Z4P-ZQ7H-15W	KIRAN	GUPTA	Research Scholar	University of Lucknow	lucknow, India
91	2Z5H-CT7H-GLC	Swetha	K	Research Scholar	Vellore Institute of Technology	Tamil nadu
92	2Z5K-4QVR-2QV	Sandhya	K	Research Scholar	Vellore Institute of Technology	India
93	2Z50-2GPT-HGG	Gayathri	Y	Research Scholar	Vellore Institute of Technology (VIT) Vellore	Tamil Nadu
94	2Z5K-74D0-TFD	SREEJEEB	GANGULY	Research Scholar	Vidyasagar University	West Bengal
95	2Z54-XL0R-00K	Kapil	Mehta	Research Scholar	Visvesvaraya National Institute of Technology (NIT) Nagpur	Maharashtra, INDIA
96	2Z5K-MG1W-JQV	Sakshi	Barad	Research Scholar	Visvesvaraya National Institute of Technology (NIT) Nagpur	Maharashtra India
97	2Z4Q-33GW-ST9	Awanti	Talmale	Research Scholar	Visvesvaraya National Institute of Technology (NIT), Nagpur	Maharashtra
98	2Z5F-1MC2-DJK	ALMAS	ATHAR	Research Scholar	Visvesvaraya National Institute of Technology (NIT), Nagpur	MAHARASHTRA, NAGPUR
99	2Z5K-J5J8-GT1	VASUDEVAN	M	Research Scholar	VIT UNIVERSITY, CHENNAI	TAMIL NADU, INDIA
100	2Z5K-K7TW-X7T	ANANTHAN	R	Research Scholar	VIT UNIVERSITY, CHENNAI	Tamil Nadu, India
101	2Z5J-BZMS-RPP	Hemonta	Saha	Research Scholar

Detailed Daywise Schedule

Click Here for Registration

Day 1: 25th August 2025

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: 26th August 2025

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: 27th August 2025

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