Ritama Kar @ ঋতমা কর

Research Scholar, Computational Chemistry
IIT Kanpur

[Ritama Kar @ ঋতমা কর @kar_ritama]

AIMD with hybrid density functional is only 5 times slower than GGA functional using the RF-MTACE method.
Our recent article on RF-MTACE is now published in JCTC. Performance of various applications in different fields have been studied and benchmarked.

https://t.co/MfUNw5zAEL

[Mario Barbatti @MarioBarbatti]

Newton-X 26 is out!

From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with:
🔳 Surface hopping
🔳 Ehrenfest dynamics
🔳 Multiple spawning
https://t.co/4Q6VeyqhMx

#CompChem

[Ritama Kar @ ঋতমা কর @kar_ritama]

An electron in water is never alone.

Its fate is written by the surrounding molecules!

Using RF-MTACE method, we uncover the molecular signatures that govern this delicate balance.

https://t.co/D48LW4xegy

[Ritama Kar @ ঋতমা কর @kar_ritama]

Honored to receive the MARVEL Conference Fellowship for #PsiK2025! Excited to present my work on excess electron solvation in water using accelerated hybrid DFT. Catch my poster on Aug 28 @ EPFL 🇨🇭!
🔗 https://t.co/qNIam1nj7m
#DFT #ComputationalChemistry #EPFL

[Ritama Kar @ ঋতমা কর @kar_ritama]

Using our latest RF-MTACE approach here we present the hybrid DFT based AIMD study of excess electron in water. We explore how hydrogen-bond topology and dimensionality affect excess electron localization in water: from bulk to ice to confined geometry.
https://t.co/g9Mv5ebZyl

[Ritama Kar @ ঋতমা কর @kar_ritama]

Exciting!!

[Mario Barbatti @MarioBarbatti]

Analysis of nonadiabatic molecular dynamics is challenging due to its high dimensionality and complexity. We address this by introducing ULaMDyn, an open-source Python package that automates the unsupervised analysis of large dynamics datasets.
#compchem
https://t.co/geSpgotKhB

[Ritama Kar @ ঋতমা কর @kar_ritama]

@puniabhawakshi @IISERPune @srabantichaudh2 Congratulations 🎉

[Ritama Kar @ ঋতমা কর @kar_ritama]

@Sameerchm @jncasr @cecamEvents @ACSPublications Thanks

[Ritama Kar @ ঋতমা কর @kar_ritama]

After four days of brainstorming MD sessions, I couldn't ask for a better ending to this wonderful conference. Thanks to @jncasr @cecamEvents & @ACSPublications for the recognition!

[Ritama Kar @ ঋতমা কর @kar_ritama]

@avideeptweets @jncasr @cecamEvents @ACSPublications 🌚🌚

[Ritama Kar @ ঋতমা কর @kar_ritama]

@puniabhawakshi @jncasr @cecamEvents @ACSPublications Thanks.. 🙏🏻

[Ritama Kar @ ঋতমা কর @kar_ritama]

Couldn't be more overwhelmed than being a witness of such a great event. I don't remember how I was 10 years ago, and can't imagine where I will be in the next 10 years. @GroupParrinello @jncbala @cecamEvents @FergLab #md60

[Dhiman Ray @DhimanRay16]

Check out new work with @uraucci87 and @SudipDa09195612 from @IITalk: A new way of calculating kcat of enzymatic reactions using enhanced sampling methods like OPES/OPES-flooding without having to compute free energy surface or barrier height #compchem https://t.co/3eevVudV2s

[Ritama Kar @ ঋতমা কর @kar_ritama]

@anirbanray_ Yes sure

[Ritama Kar @ ঋতমা কর @kar_ritama]

Something to think about

[Biman Bagchi @BiologicalWater]

Mentoring the Mentors (and Their Students/Mentee) https://t.co/kP4vO1U3Mo

[Ritama Kar @ ঋতমা কর @kar_ritama]

Congratulations @kuntalg259 🎉

[Voth Group @VothGroup]

New paper in @JChemPhys on capturing the key features of the hydrophobic effect using coarse-grained molecular dynamics. https://t.co/1jdgDcw8IU @kuntalg259 @UChiChemistry @NSF @UChicago_RCC #coarsegraining #compchem #hydrophobiceffect

[Ritama Kar @ ঋতমা কর @kar_ritama]

Theoretical Chemistry Symposium 2023

After 25 years, it's been arranged in IIT Madras. It is really an amazing experience to be a part of such a big family.

Waiting to see more 😊

[- @KanewilIiamson]

some call it a great career when you play 50 games, but to score 50 hundreds in a format is simply incredible. Virat Kohli is the best, he's getting better". @imVkohli 👑🫂❤ #INDvsNZ

[Benjamin Shi @benshi97]

It's not a S(KZ)CAM!! High accuracy surface chemistry simulations at low cost is now possible! Read our recent paper in @J_A_C_S to see how we have finally obtained consensus between theory and experiments for the notorious CO on MgO system.@ChemCambridge
https://t.co/8s4DzPRVfy

[Ritama Kar @ ঋতমা কর @kar_ritama]

From God to the Hero....

[Sachin Tendulkar @sachin_rt]

The first time I met you in the Indian dressing room, you were pranked by other teammates into touching my feet. I couldn’t stop laughing that day. But soon, you touched my heart with your passion and skill. I am so happy that that young boy has grown into a ‘Virat’ player.

I couldn’t be happier that an Indian broke my record. And to do it on the biggest stage - in the World Cup Semi-final - and at my home ground is the icing on the cake.

#INDvNZ

[Ritama Kar @ ঋতমা কর @kar_ritama]

@jppiquem 🙏🏻