SHIROMANI GURDWARA PARBHANDAK COMMITTEE’S

GURU NANAK KHALSA COLLEGE OF ARTS, SCIENCE & COMMERCE (AUTONOMOUS)

      (Affiliated to University of Mumbai and Recognized by Govt. of Maharashtra)

              Accredited by NAAC (Third Cycle) with ‘A’ Grade with a CGPA of 3.54
                                      College with Potential for Excellence

                                          DEPARTMENT OF PHYSICS
                                                     organizing
            Short Term Certificate Course on Computational Based Material Science (ONLINE)
                                                  (CBMS 2021)
                                      under the Aegis of RUSA
                              (Rashtriya Uchchatar Shiksha Abhiyan)

• Course Coordinator: Prof. Arvind R. Singh

January 2021 (16th to 24th January 2021)
Total Time: 33 Hours (Minimum 30 hours attendance is compulsory)
• Registration Fees: Rs. 1000/- for students & faculties/Scientist.
          Rs. 500/- students & faculties of G.N. Khalsa College.
Participants will be provided Certificate which will be give them ONE credit. Certificates for the course will certified by RUSA Coordinator and Principal, GN Khalsa College.
• Hands-on training will be provided.
• Schrodinger Inc will be taking TWO days Sessions on their MATERIAL SCIENCE SUITE Software and will providing free Software for the sessions to all participants through cloud-based systems.
• The total course will be spread for 10 days and final schedule will be disclosed soon.
• Registration Fees Amount will Rs. 500/- (FIVE HUNDRED) per participants. Payment mode and details will be sent to selected applicants. Limited Seats are available.

 Pre-Registration Link will be closed on 11/01/2021 by 11 am and final list of participants will be out by 12.30 pm on 11/01/2021.

 Please fill up the Pre-Registration form for selection for the Certificate course.
https://forms.gle/onzBe31miNyGD6Q56

Participants will need to have Laptop or Desktop PC with stable internet connection and at least 8 MBPS speed especially for Hands on training (especially for 22/01/2021 and 23/01/2021)
Maximum 60 to 80 participants.
• Participants need to attend minimum 30 hours and pass an assignment/test to obtain ONE CREDIT POINT as per UGC Norms.
• Three Cash Prize of Rs. 1,000/-, Rs. 800/- and Rs. 500/- along with Certificate of Merit will be given at the end of Certificate Course.

Course Coordinator: Arvind R. Singh (Asst. Professor, Dept. of Physics, G. N. Khalsa College (Affiliated to University of Mumbai).
          Email: arvind.singh@gnkhalsa.edu.in
Mobile: 9920999678
JOIN WHATSAPP LINK FOR FURTHER DEATAILS and QUERIES:

https://chat.whatsapp.com/LgKzIVSFWTy3PH7gxYtCIE


January 2021
TOPICS & SCHEDULE OF 30 HOURS CERTIFICATE COURSE

16/01/2021
Saturday Day 1
4.00 pm to 4.30 pm Introduction to Content of Certificate Course
4.30 pm to 5.30 pm Need of Computational Material Science: An Epoch of Future Research
6.00 pm to 7.00 pm Computational Based Research in Nanoscience & Nanotechnology

Total Time: 2.5 Hours

17/01/2021
Sunday Day 2
9.45 am to 11.15 am Introduction to Nanoscale World
Prof. Deepa Khushalani, Ph.D, FRSC,
Materials Chemistry Group,
Dept. of Chemical Sciences,
Tata Institute of Fundamental Research (TIFR), Mumbai, India
http://www.tifr.res.in/~khushalani/

11.20 am to 12.50 pm Current Trends in Nanoscience and Computational Materials Science
Dr. Vamsee Voora,
Quantum Chemistry Group,
Department of Chemical Sciences,
Tata Institute of Fundamental Research (TIFR), India
https://vkvoora.github.io/


2.30 pm to 4.30 pm Quantum Computation: Basics of Density Functional Theorem (DFT)
Prof. Ramphal Sharma,
Professor, Department of Physics & Head, Dept. of Nanotechnology,
Dr. Babasaheb Ambedkar Marathwada University Aurangabad, India
Visiting Professor at Hanyang University Seoul South Korea.

http://bamu.ac.in/Portals/57/sharma.pdf

Total Time: 5 Hours


18/01/2021
Monday Day 3
8 am to 11 am

Link for recorded lecture will be shared on 17/01/2021 at 4.30 pm Introduction to Molecular Dynamic (MD) Simulations
Dr. Siddharth Gautam,
School of Earth Sciences,
The Ohio State University,
United Sates of America (USA)
(Link will be shared to the participants. Participants can see the recorded lecture and submit a small assignment based on the link by 20/01/2021 by 10 pm)

6.00 pm to 7.30 pm Use of MD Simulations to Study Confined Fluids- Comparisons with Experiments
Dr. Siddharth Gautam,
School of Earth Sciences,
The Ohio State University,
United Sates of America (USA)

Total Time: 4.30 Hours


19/01/2021
Tuesday
Day 4
5.30 pm to 6.30 pm
Modern X-Ray Techniques for Atom, Molecules and Materials: Part I
Prof. S. Kasturirangan,
Asst. Professor, Dept. of Physics, University of Mumbai, India
6.45 pm to 7.45 pm Modern X-Ray Techniques for Atom, Molecules and Materials: Part II
Prof. S. Kasturirangan,
Asst. Professor, Dept. of Physics, University of Mumbai, India
Total Time: 2 Hours

20/01/2021
Wednesday
Day 5
6.00 pm to 7.30 pm Understanding Band Structure in Solids: Theory and Computation.
Prof. S. Kasturirangan,
Asst. Professor, Dept. of Physics, University of Mumbai, India

Total Time: 1.5 Hours

21/01/2021
Thursday
Day 6
6.00 pm to 8.00 pm  Case Studies of Computational based Material Science Simulation in field of
(i) Polymer Nanocomposites
(ii) Drug Discovery
Total Time: 2 Hours
Two Days (22/01/2021 and 23/01/2021)
Cloud-based Hands-on Introductory Training on
“Computational Materials Design”
by
Schrodinger Inc, USA
Participants will be divided into 5 to 7 groups and each group will be attended by a Research Scientist from Schrodinger Inc, Bangalore, India
Outline: In recent time, novel materials discovery has transformed from serendipity to more rational development. Chemistry labs across the globe use various techniques such as quantum mechanics, molecular simulations, machine learning and artificial intelligence to rationalize their research approach. This consequently results in reducing human effort, time and monetary benefits.
This two-day cloud-based training (22/01/2021 and 23/01/2021) will give an overview of how modern research labs are using computational modelling to their advantage. The use cases, best practices and steps to adopt these techniques will be discussed with cloud-based hands-on training. At the end of the day, the participants will have an understanding of how computational tools can assist them to achieve their research goals effectively.

22/01/2021
Thursday
Day 7
9.30 am to 1.00 pm
 &
2.00 pm to 5.30 pm  Day 1 of Cloud Based Hands-on Introductory Training

Time Session Tasks
9:00 Technical set-up Activate cloud instances.  Send log-in information to trainees.
9:50 Audio & video check Ask trainees to join early and test their audio & video.  Then mute them.
10:00 1. Opening Introductory presentation:
Let’s talk molecules
Code of conduct
What are we going to learn today?
10:40 2. Maestro GUI: Overall structure (navigator, workspace, toolbar, menu, command line, atom info);
Workspace Configuration (Edit - Preferences)
Mouse operation (select, then operate; context-sensitive right-click on atoms/bonds etc);
10:50 BREAKOUT 1 Participants and Presenters Introductions.
Open instances.  Run Maestro.  Open project file
11:00 3. Maestro GUI:
 Building molecules Overall structure (navigator, workspace, toolbar, menu, command line, atom info);
Workspace Configuration (Edit - Preferences)
Mouse operation (select, then operate; context-sensitive right-click on atoms/bonds etc);
Included versus Selected;
Undo
Tasks / Panels
Import / Export (projects, prj, autosave, structures, mae, images)
Sketch Molecules 2D & 3D
Quick Reference Card and other help (PDF)
11:15 BREAKOUT2 Build Simple organic molecule from SMILES
11:30 4. Quantum mechanical optimization   Jaguar - Optimization and property predictions
- Optimization
- IR spectra
- HOMO-LUMO
- Partial Charges
11:45 BREAKOUT 3 Participants launch QM-Optimization job and visualize properties.
12:00 5. Transition state calculation  Diels-Alder Reaction
12.15 BREAKOUT 4 Participants submit a Diels-Alder reaction workflow
12:30 6. TS result analysis Reaction output Analysis.
13.00-14.00 Break
14:00 Welcome back.  Discussion of morning session outputs
14:15 7. Model builders 1. Organo-metallic complex – single and multiple
14:30 BREAKOUT 5 Participants Practicing the models
14:45 8. Introduction to Enumeration Library generation
- Organic molecules
- Organo-metallic ligands
- Surfaces
15.00 BREAKOUT 6 Visualization of enumerated libraries
15:15 9. Model builders 2 - Surface
- Nanoparticle
15:30 BREAKOUT 7 Model building – surfaces and nanoparticles  
15:45 10. Model builders 3 - Nanosheet and nanotube
- Polymer
16:00 BREAKOUT 8 Model building – Polymers, nanosheet and nanotube
16:30-17.30 Close of the day Practice time for participants (Cloud will shut down by 6:00 PM)

Total Time: 7 Hours


23/01/2021
Friday
Day 8
9.30 am to 1.00 pm
 &
2.00 pm to 5.30 pm Day 2 of Cloud Based Hands-on Introductory Training

Time Session Tasks
10:00 1. Opening Introductory presentation:
Molecular dynamics and its applications
10:45 2. Model Builders Disordered system builder
11:00 BREAKOUT 1 Building disordered system and preparing it for MD simulation
11:15 3. MD-Multistage workflow   - Different steps in MD simulations
- Equilibration
- Analysis

11:30 BREAKOUT2 Submitting a simple MD run
11:45 4. Visualizing MD trajectory   - Visualizing MD trajectory
- Simple Analysis
12:00 BREAKOUT 3 Analysis of MD trajectory  
12:15 5. Simulation event analysis  - Hydrogen bond analysis
-  Distance analysis
- Energy analysis  
12.30 BREAKOUT 4 Participants practice h-bond analysis
13.00-1400 Break  
14:00 Welcome back.  Discussion of morning session outputs
14:15 6. MD workflows 1. Thermophysical properties
14:30 BREAKOUT 5 Participants visualizing the workflows – Thermophysical properties
14:45 7. MD Workflows - Penetrant loading
15.00 BREAKOUT 6 Visualization of penetrant loaded output
15:15 8. MD workflows         -      Mechanical properties

15:30 BREAKOUT 7 Visualization of mechanical properties  
15:45 9. Revision - Revision session to discuss
16:30-15.30 Close of the day Practice time for participants (Cloud will shut down by 6:00 PM)
Total Time: 7 Hours


24/01/2021
Sunday
Day 9
9.30 am to 11.00 am Discussion and Problem-Solving Session for
“Computational Materials Design”
by
Schrodinger Inc, USA

11.15 am to 12.15 pm Assignment Submission and Test

5.00 pm to 5.15 pm Declaration of Top three Performers and Distribution of Certificates.

5.15 pm to 5.30 pm Closing Remarks

Total Time: 1.5 Hours

Total Time: 33 Hours (Minimum 30 hours attendance is compulsory)
• Participants will be provided Certificate which will be give them ONE credit. Certificates for the course will certified by IQAC and RUSA Coordinator.
• Hands-on training will be provided.
• Schrodinger Inc will be taking TWO days Sessions on their MATERIAL SCIENCE SUITE Software and will providing free Software for the sessions to all participants through cloud-based systems.
• The total course will be spread for 10 days and final schedule will be disclosed soon.
• Registration and payment of fees will be disclosed after the fixed schedule.
Participants will need to have Laptop or Desktop PC with stable internet connection and at least 8 MBPS speed especially for Hands on training.
Maximum 60 to 80 participants.
• Participants need to attend minimum 30 hours and pass an assignment/test to obtain ONE CREDIT POINT as per UGC Norms.
• Three Cash Prize of Rs. 1,000/-, Rs. 800/- and Rs. 500/- along with Certificate of Merit will be given at the end of Certificate Course.

 Pre-Registration Link will be closed on 11/01/2021 by 11 am and final list of participants will be out by 12.30 pm on 11/01/2021.
 Please fill up the Pre-Registration form for selection for the Certificate course.
https://forms.gle/onzBe31miNyGD6Q56

Course Coordinator: Arvind R. Singh (Asst. Professor, Dept. of Physics, G. N. Khalsa College (Affiliated to University of Mumbai).
          Email: arvind.singh@gnkhalsa.edu.in
Mobile: 9920999678
JOIN WHATSAPP LINK FOR FURTHER DEATAILS and QUERIES:

https://chat.whatsapp.com/LgKzIVSFWTy3PH7gxYtCIE