Tarak Karmakar
@TarakChem
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Assistant Professor, Dept of Chem @Chemistry_IITD @IITDelhi | Molecular dynamics, Enhanced sampling & Machine learning | Teaching | Exploring world & life! 🇮🇳
New Delhi, India
Joined January 2015
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Pinned Tweet
A very special day - happy to have received the Teaching Excellence Award from
@iitdelhi
for CML101 Intro to Chemistry course for the UG 1st yr students in Sem-I 23-24. Thank you everyone including my parents for unwavering support. Grateful 🙏
@Chemistry_iitd
#teachersday2024
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1
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Happy to share that I have joined the Dept. of Chemistry at Indian Institute of Technology, Delhi (
@iitdelhi
) as an assistant professor. Excited to start a new journey!
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Preparation in full swing for my upcoming course “CML101: Introduction to Chemistry” for the first year UG students! Excited to teach a class of ~(300+300) students!
@iitdelhi
#Chemistry
#teaching
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5
267
A day tour in Delhi with Professore and my PhD students! Had a wonderful day!
0
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Truly honored to have received this award from
@MolecularPhys
. Thanks to the editorial team for acknowledging our work as a significant contribution to the field. Grateful to Michele, Valerio, and Prof. Parrinello.😊🙏
@iitdelhi
Congratulations to our former member
@TarakChem
for being awarded the Early Career Researcher Prize by
@MolecularPhys
! 🏆
🔗
Check his work on CVs for crystallization with
@inve_michele
and
@ValerioRizzi33
📜
@IITalk
@iitdelhi
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We are excited for Prof. Michele Parrinello's visit to IIT Delhi! He will be delivering the upcoming institute lecture on 'Heterogeneous Catalysis' (ML potentials and Enhanced Sampling)
Looking forward to meeting him after a while!
@iitdelhi
@Chemistry_iitd
5
7
120
What a day! Amazing talk by Prof. Michele Parrinello in the morning followed by many fun conversations and activities! You’ve inspired many, Prof!
Thank you.
@GroupParrinello
@Chemistry_iitd
@iitdelhi
0
3
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My PhD student,
@_Vikas_Tiwari_
has found a creative way of explaining RARE events and enhanced sampling! Shown on his slide is like a perfectly ordered state which can be sampled within affordable sampling time by applying some kind of bias. It was fun to attend your lecture! 👏
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New year, new lab, new apartment, and a new course - tomorrow at 8 am CML521: Molecular Thermodynamics, was desperately waiting for the offline version…but looks like, I need to wait for a few more months.
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A long awaited group dinner. So happy to have you guys in the group. Cheers to the
#CCMB
TEAM!👏🎉
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Getting ready for my first course (as instructor) at
@iitdelhi
...Dept. of Chem. CML726: Cheminformatics and Molecular Modelling (Comput. Chem.) IITians pls enrol
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It’s wrap for ‘CML521: Molecular Thermodynamics’ course for masters students (Chemistry & Physics: Total 101 students!). Always feels great teaching this course! A few snapshots of my lecture notes
More here:
#oldschool
#teaching
@Chemistry_iitd
@iitdelhi
3
5
97
Published: "Electrostatic-Driven Self-Assembly of Janus-like Monolayer-Protected Metal Nanoclusters"
@JPhysChem
Lett
@ACSPublications
@ACS4Authors
Well done, Anushna (masters) &
@_Vikas_Tiwari_
(PhD) 👏 Thanks to
@serbonline
@Chemistry_iitd
@iitdelhi
8
6
95
‘Vinyl Sulfoxonium Ylides Chemistry’ is blooming! Our latest collaborative work with Prof. Vaitla & team! Well done guys. DFT calcs by Dinesh &
@_Vikas_Tiwari_
@ACSPublications
@ACS4Authors
@ACSCatalysis
@Chemistry_iitd
@iitdelhi
9
3
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A few moments captured …
Feeling very nostalgic about the place…met many old friends and made new ones! Great going MD
@50
@cecamEvents
@jncasr
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0
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Happy Holi…the festival of colours celebrating spring!🎉🥳
…with students
#Holi
#Holi2024
#HoliCelebration
@Chemistry_iitd
@iitdelhi
1
2
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Good start to the new year! 🎉
Fastest ever paper acceptance! Revision got accepted within 29 mins! Details soon.
@ACSPublications
you’re amazing!😃🙏
5
1
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Congratulations to my student, Mr. Soumya Mondal for winning poster award in MD
@60
conference organized by
@jncbala
at
@jncasr
Bangalore.
@cecamEvents
Well done, Soumya.👏 Many more to come...😃
1
5
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Getting ready to dance 🕺
Departmental Alumni meet … with colleagues! 😄🥳
0
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Second day of MD
@60
@cecamEvents
kickstarted with Daan Frenkel’s thought provoking talk on ‘crystal nucleation’ - many yet to be known physics on this very fundamental process!
@jncasr
0
6
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Just appeared in
@ChemCommun
, our latest contribution to vinyl sulfoxonium ylides Chemistry by a joint PhD student Dinesh (with Prof. Vaitla)
@RoySocChem
@Chemistry_iitd
@iitdelhi
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Preprint: Our latest work on Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics Simulations
@ChemRxiv
@Chemistry_iitd
@iitdelhi
Funding from
@serbonline
Feedback will be appreciated 🤗🙏
0
3
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Latest collaborative work Visible Light-Promoted Regioselective Benzannulation of Vinyl Sulfoxonium Ylides with Ynoates with Prof Vaitla team accepted in
@JACS_Au
@ACSPublications
@Chemistry_iitd
@iitdelhi
4
5
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Happy to share our latest work on self-assembly of monolayer protected nanoclusters (MPCs) appeared in
@JPhysChem
Letters. MD and ES simulations to understand ligands charge state and solvents role in mediating aggregation process
@iitdelhi
@serbonline
9
3
74
Great start to an amazing conference celebrating 60 years of the seminal paper by Rahman!
#MD
@60
@cecamEvents
@jncasr
#compchem
0
7
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Getting ready for the upcoming course CML521: Molecular Thermodynamics for masters students at
@Chemistry_iitd
@iitdelhi
Jotted down some thoughts on ‘Entropy’ || ‘Time-arrow’ || ‘Second law of thermodynamics’
5
2
72
We've summarized our method, Constant Chemical Potential Molecular Dynamics, its applications and future perspectives in an account published in Acc Chem Res
@ACSPublications
@iitdelhi
-with
@Clanzow
@aaronrfinney
@ozguryazaydin
&
@matteoslvlgl
👏
3
8
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Quick visit to
@IITGuwahati
, this is such a beautiful place. Had a great time! Looking forward to visiting again soon.
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This is a model of a folded protein (red: negative, blue: positive, & transparent: neutral amino acids) that I just used in my Thermodynamics course to explain entropy-enthalpy interplay in protein folding process. Jugaad 😄😆
#compchem
#thermodynamics
#TeachingMoment
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In our latest work appeared in Biophysical Chemistry journal, we studied the mechanism of peptide fibril growth on gold surface using enhanced sampling simulations. well done, Soumya 👏.
@Chemistry_iitd
@iitdelhi
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4
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Super-proud of
#CCMB
group members!
7 GOLD and 2 SILVER medals won by the group members in the departmental sports events! 😃🥳
@Chemistry_iitd
@iitdelhi
I guess they're equally happy that their PI also contributed to the collection🤣😂
@_Vikas_Tiwari_
@Dhananjay7645
@Nisha_0007
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Looking forward to delivering a lecture on Enhanced Sampling of Nano-Biomolecules at JNU. Thank you, Prof. Arnab Bhattacherjee for the invitation. Feel free to register (it's free!)
@Chemistry_iitd
@iitdelhi
1
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Happiness is when your student sends you this kind of almost converged free energy surface (from WTMetaD simulations) at the end of the day…it made my day! Details in a preprint soon!😃
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Here is our latest collaborative work that appeared in
@ChemCommun
. Thank you, Subrata Kundu for involving us. It was great working with you and your students (so many brainstorming sessions)
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In our latest work, we studied, using MD and OPES simulations, self-assembly of Janus-like MPCs forming directional linear & ring-like patterns
Well done👏 Anushna (MTech) and Vikas (PhD)
@_Vikas_Tiwari_
would appreciate feedback
@Chemistry_iitd
@iitdelhi
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Excited to be part of the
@JCIM_JCTC
ECB! Looking forward to working with the team.
JCIM welcomes new members of the Early Career Board:
@murchtricia
,
@moonii1020
,
@chrisjorg_1
,
@TarakChem
and Hannah Bruce Macdonald!
🎉🎉
We hope you have fun!
#compchem
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Great to meet
@JustinLemkulVT
gave a fantastic talk on Drude polarisable force fields in
@CecamFr
RNA dynamics meeting. Recalling my early PhD ~2012-14) days when Justin replied to my
@GMX_TWEET
emails and helped me clarify many queries.😀
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Collaborative: Our first attempt to modelling electrochemical catalysis CO2RR & HER. Thank you Prof Biswarup
@PECLabIITDelhi
& team for involving us in this exciting work!
@ACSPublications
@InorgChem
@Chemistry_iitd
@iitdelhi
DFT Calcs:
@Dhananjay7645
👏
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শুভ নববর্ষ
Happy Bengali New Year
Happy Vishu, Vaishakhi, Bihu, and Pothandu (new year celebrated in different parts of India) 🎉🎉
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Our group will be interested in hosting one National Postdoc Fellow (NPDF). Pls contact us with your CV and a summary of your graduate research works. Background in atomistic (and multiscale) MD simulations is a must! Pls apply/RT (deadline: 1st June)
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Happy Diwali 🪔
May the festival of light vanquish all the darkness from your life and enlighten your life and spirit.🙏🎉
#Diwali
#DiwaliCelebration
#FestivalOfLights
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Thank you guys for your wishes and kind words, made my day
Today is indeed a very special day. I too express my heartfelt gratitude to my Gurus (mentors) for their unwavering support, guidance, and encouragement
Happy Teachers’ Day
#teachersday2023
#teachers
@iitdelhi
CCMB lab
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Two letters (manuscripts) accepted! Details soon. Good start to a new week.
#compchem
#MondayMotivation
1
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To commemorate the 60th anniversary of Aneesur Rahman's groundbreaking paper on
#moleculardynamics
'Correlations in the Motion of Atoms in Liquid Argon', JNCASR, alongside
@cecamEvents
, effectively organised
#mdat60
conference from 26-29 Feb 2024
@jncasr
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0
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Pre-Christmas dinner! Celebrated semester ending and a few achievements by the
#CCMB
group members! 👏🎉🎄
@iitdelhi
@Chemistry_iitd
0
1
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Back to the cricket field…after a few years! 🏏😃
Students vs faculty cricket match, departmental sports events.
@iitdelhi
1
0
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Such an inspiring and insightful talk by 2022 Chemistry Nobel laureate Prof. Morten P Meldal at
@iitdelhi
@Chemistry_iitd
Click Chemistry…it was wonderful to see a few slides on MD simulations!😃🤩
@NobelPrize
0
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Heidelberg
#simplaix_ml3m
ML for Multiscale Molecular Modeling workshop and a short break from the office. Amazing place and nice people. 😃Thank you,
@Rebecca_Wade_C
& other organisers
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If you’re looking for a PhD/postdoc position, pls apply to
@plasmonicpriya
Group webpage 👌👏
The Nanostructured Materials for Sustainable Energy (NMSE) Group at
@iitdelhi
is growing and building a team of talented material scientists!
Very pleased to welcome newly joined Ph.D. students Dimple Adlakha and AJAY MAIN PAL to the group.
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Very happy to share that our SURA project on “Modelling Crystallisation using ML augmented Simulations” carried out by UG (BTech 2nd yr) students, Abhinav and Harshit from Computer Science and Engineering (CSE)
@iitdelhi
has been awarded! Well done, guys!
@Chemistry_iitd
3
1
51
Looking forward to delivering a talk on our recent works on ES-ML methods for simulating nano-bio systems! Thank you for the invite.
@Chemistry_iitd
@YardiScAI
@iitdelhi
#compchem
🚨🚨🚨📣📣📣
Mark your 📆!!! Dr. Tarak Karmakar
@TarakChem
from
@iitdelhi
will present the next BM-MP seminar!
Friday, May 24, 4PM-5PM
Enhanced Sampling Simulations Augmented with Machine Learning for the Study of Nano-bio Systems and Biomolecular Recognition
🚨🚨🚨📣📣📣
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Here is our latest work on "Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters" appeared in
@ChemRxiv
We applied MD and enhanced sampling (OPES) simulations to decipher self-assembly of MPCs. Comments appreciated
1
5
47
Prof. Shobhana Narasimhan visited our department (Chemistry)
@iitdelhi
for the Prof. Charusita Chakravarty memorial lecture. It was great to meet her after 7 years!
0
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India is on the moon!
@isro
👏👏👏👏🎉🎉🎉🎉🎉
#Chandrayaan3Landing
#Chandrayaan3Mission
congratulations to us! India…India…India! 🇮🇳 🇮🇳
0
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Thank you, Venkat
@venkatkapil24
for the fantastic talk.
@iitdelhi
It was wonderful to meet you again and discuss science and life!😀
1
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Happiness is seeing back-and-forth COLVAR transitions in enhanced sampling simulations 😃
MD-ML-ES ChemRxiv preprint soon 🔜
#compchem
1
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Happy Independence Day 🇮🇳
#HarGharTiranga
#IndependenceDay
#azadikaamritmahotsav2022
#IndiaAt75
#BharatMataKiJai
#selfiewithdad
#IITDelhi
0
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Travelling to the East (Singapore)
@smkphoton
and the West (Paris) for similar purposes (conferences). Looking forward to attending
@CecamFr
@cecamEvents
RNA Dynamics starting tomorrow! Paris after ~8 years! 😃🤩
0
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Someone recorded during the last semester CML101: Intro to Chemistry classes! It was part of Chemical Kinetics - I was demonstrating the catalytic decomposition of H2O2 using MnO2
@Chemistry_iitd
@iitdelhi
Fun teaching😃
Warning: use apron & safety goggles
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Looking forward to your visit
@tiwarylab
and listening to your talk. I think I’ll meet you in person after ~10 years! Last time 2014 RARE meeting😳😃
The Department of Chemistry at IIT Delhi invites you all to the upcoming Pratidhwani talk by Prof. Pratyush Tiwary on "Artificial Chemical Intelligence: AI for Chemistry and Chemistry for AI" on 17th Jan 2024
at 2:30 PM, LHC 526
@Chemistry_iitd
@iitdelhi
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Very happy to have received this kind of messages from students of CML521 MolThermo course. Thank you, guys for your kind words! This will certainly help me deliver better lectures next time! Hope you enjoyed the course & learned something from it.😊🤗
@Chemistry_iitd
@iitdelhi
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IIT Delhi, Abu Dhabi👏🎉
@iitdelhi
1
4
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Very useful! What a timing, I just started teaching molecular modelling course and found this! I'm gonna use it in my class. Thank you team Entos.👏
If you are an educator looking for new chemistry tools, Envision is cloud-based and free for academic use! We are happy to do 1:1 onboarding to show you how Envision can enhance your courses
Sign up here👇
#CompChem
#EntosEnvision
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Celebrate science and technology…the country will prosper in an unprecedented way! 🇮🇳 India
"We are proud to have you on board sir. Thank you for making India proud" 👏🏻❤️
ISRO Chief S. Somanath, travelling economy class, received warm welcome by
@IndiGo6E
crew. 🙌🏼
78
1K
6K
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1
39
Collaborative: Using SERS & MD simulations, we revealed atomistic insights into the interfacial interactions between Lysozyme & silver nanoparticles and explained Ionic liquid-mediated enhanced stabilization of the protein on Ag nanosurface
@ACS_Langmuir
2
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Unexpected guest came to see how the new lab setup is going on! Looks like he is not convinced, more works need to be done! 😁😆
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Heading to Karlsruhe, Germany.
Tomorrow I will give a talk on “Modelling Order-disorder Transitions using Enhanced Sampling Simulations” at KIT. Looking forward to meeting friends there.
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Divergent benzannulation for highly substituted arenes using vinyl sulfoxonium ylides and ynones - our latest collaborative work with Janakiram group got published in Org. Lett.
@JOC_OL
@ACSPublications
@Chemistry_iitd
@iitdelhi
3
2
38
We started exploring the world of nanoclusters (NC)! This study is about testing (computationally) the capability of atomically precise ligand-protected metal NCs, popularly known as MPCs, as effective drug carriers. Vikas (PhD) & Sonali (MSc)👏
@iitdelhi
2
3
37
Great start to
@cecamEvents
Vienna meeting/workshop on
#ML
Potentials in molecular simulation, organised by
@mms_boku
@JWestermayr
… amazing set of people working on exciting projects!
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Preprint: We explored cation-mediated aggregation of ligand-protected metal nanoclusters, while divalent metal cations Zn2+ & Cd2+ promote aggregation, molecular cations Chl+ & TEA+ inhibit it, relevant to expt PL results
@Chemistry_iitd
@iitdelhi
1
2
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Latest
@arxiv
preprint on Solubility prediction using Graph Neural Networks. We introduced ‘MolMerger’ that incorporates solute-solvent interactions based on Gasteiger charges. Great job by a 1st yr undergraduate student, Vansh!
@Chemistry_iitd
@iitdelhi
2
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A welcome move by
@serbonline
We will be happy to host NPDF candidates, feel free to write to us (tkarmakar
@iitd
.ac.in).
#MDsimulations
,
#multiscale
#modelling
, and
#MachineLearning
Research website:
@Chemistry_iitd
@iitdelhi
@serbonline
is delighted to announce enhancement of National Post-doctoral Fellowship from existing ₹55000 pm to ₹80000 pm plus applicable HRA.
The revision will be effective restrospectively from 1st Apr 2023
@PMOIndia
@DrJitendraSingh
@karandi65
@guptaakhilesh63
@IndiaDST
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0
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Took the first minor exam of my MolMod class
@iitdelhi
, believe me, I was more tensed than the students! In the end, it was all well! 😆😅 Now, let's see how creative their answers are!😁
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It was wonderful meeting you again and listening to your talk.
@rcremsing
Thank you for visiting us.
@iitdelhi
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