Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer | The Journal of Physical Chemistry A pubs.acs.org/doi/10.1021/ac…
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Pratip Chakraborty
210 posts
Pratip Chakraborty
@PratsChkb
Computational/Theoretical Chemist (Senior Research Associate at University of East Anglia)
Norwich, England Katılım Nisan 2017
880 Takip Edilen282 Takipçiler
Pratip Chakraborty retweetledi
We got lost in the measurement-problem literature—so we drew a map.
New review in Philos Mag: #decoherence + today’s main approaches, incl. many worlds, objective collapse, hidden variables & epistemic views—plus measurement in QFT.
doi.org/10.1080/147864…
#QuantumFoundations
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Check out our new paper on the Photomolecular rotor dynamics of the oxindole-based photoprotective bacterial pigment violacein - now published in Physical Chemistry Chemical Physics pubs.rsc.org/en/content/art…
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Check out our work on modelling hot ground state cooling following ultrafast photoisomerization: Time-Resolved Infrared Spectroscopy | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…
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Check out our new preprint on the electronic and inertial effects of merhylation on excited-state H-transfer (ESIHT) reactions for prototypical molecules, along with the predicted time-resolved x-ray photoelectron signature!
chemrxiv.org/engage/chemrxi…
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Check out our new paper on the photophysics of a novel Rhodanine photoswitch which shows an unusually slow triplet mediated isomerization pathway!
Complex Multistate Photophysics of a Rhodanine Photoswitch! share.google/yLGiDIzmeYIOd7…
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Pratip Chakraborty retweetledi
Liftoff, @EuropaClipper!
Today, we embark on a new journey across the solar system in search of the ingredients for life within Jupiter's icy moon.
Our next chapter in space exploration has begun.
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Pratip Chakraborty retweetledi
Can we run MCTDH, AIMS, and FSSH nonadiabatic molecular dynamics on a long timescale? How much do they cost?
#compchem led by @SaikatM1986 in colaboration with @insilphotochem at @ChemRxiv
doi.org/10.26434/chemr…
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Pratip Chakraborty retweetledi
From the best football reviews to cricket analysis, our beloved Angry Rantman had it all!❤️
Condolences to his friends and family as Abhradeep Saha bids farewell to us.💐
#AngryRantman #SKIndianSports
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Pratip Chakraborty retweetledi
After hopping, velocity must be rescaled.
How do we do that if NAC vectors aren't available?
@jotoldo, @rafaelcpii93, @max_jr, @SaikatM1986, and I explain that in this new JCTC.
#comchem
doi.org/10.1021/acs.jc…
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Pratip Chakraborty retweetledi
Apparently Gene decided to sack me.
I can’t say I am not relieved. Finally I will be having stress free weekends and not long phone calls explaining to Gene why we are so focking bad.
To all my fans, thank you for all your love and support. You will definitely see me around!
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Pratip Chakraborty retweetledi
Excited to see @atulCthakur’s paper on nuclear quantum effects in Titan cryominerals now in the @JChemPhys John Perdew Festschrift!
doi.org/10.1063/5.0179…
Rick Remsing@rcremsing
Check out @atulCthakur's latest preprint: arxiv.org/abs/2310.00480 Nuclear quantum effects in a 🪐 Titan 🥶 plastic co-crystal with neural network potentials + ring polymer molecular dynamics simulations 💪
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Pratip Chakraborty retweetledi
Our paper on electronic paddle-wheels in solid-state ion conduction is now online at @NatureComms !! 🔋
nature.com/articles/s4146…
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Pratip Chakraborty retweetledi
Pratip Chakraborty retweetledi
It's the electronic structure that matters. In a new paper, we discuss the present-day practice in photodynamics. #photodynamics #compchem @VSCHT
What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm pubs.acs.org/doi/full/10.10…
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Pratip Chakraborty retweetledi
Excited that our collaboration with Thomas A. Wolf, Elio G. Champenois and @mtzlab is now out.
Phys. Rev. Lett. 131, 143001 (2023) - Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction journals.aps.org/prl/abstract/1…
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Pratip Chakraborty retweetledi
Nuclear quantum effects are important on Earth, but they also remain important ~ 746 million miles away on Saturn's 🪐moon Titan 🌕. Check out our latest on NQE in Titan minerals using NequIP potentials combined with RPMD simulations 😯.
Rick Remsing@rcremsing
Check out @atulCthakur's latest preprint: arxiv.org/abs/2310.00480 Nuclear quantum effects in a 🪐 Titan 🥶 plastic co-crystal with neural network potentials + ring polymer molecular dynamics simulations 💪
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Pratip Chakraborty retweetledi
2 PhD positions in computational chemistry at @KTHuniversity in Stockholm are open in my group and in Patrick Norman's group. Please retweet and spread to potential candidates.
kth.varbi.com/en/what:job/jo…
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Pratip Chakraborty retweetledi
In this essay for @aeonmag, I discuss how we should appeal to quantum mechanics to rebuild our intuitions about atoms and molecules.
aeon.co/essays/why-the…
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Check out our work on understanding the site-specific inertial and electronic effects of methylation on the S2 internal conversion of acrolein using non-adiabatic dynamics simulations! pubs.acs.org/doi/10.1021/ac…
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