@SRDChem

Computational Inorganic Chemist #Chemical_Bonding #NMR #Origin_of_Life Postdoc @UBChemistry ; PhD @CSIR_NCL Masters @Themsubaroda Bachelors @KMC_DU

 Buffalo, NY
researchgate.net/profile/Soumya-Dash-10
Joined April 2021
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  • Following756
  • Followers365
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Soumya Ranjan Dash retweeted
Jean-Philip Piquemal
@jppiquemOct 25
#compchem Good read: Why Interfacial Electric Fields May Appear Weaker: An Electron-Density-Based Study of the Flat Air–Water Interface. pubs.acs.org/jctcce/article/…
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Can a ring current tell you where to draw the double bonds? ✏️ Norcorrole shows why the current alone isn’t enough: global paratropic circulation coexists with local aromatic sextets. A current pathway is not a bonding formula. chemrxiv.org/doi/full/10.264…
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The Nobel Prize
@NobelPrizeOct 7
BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2026 #NobelPrize in Chemistry to Henri B. Kagan and Kenso Soai “for the discovery of non-linear effects and autocatalysis in asymmetric organic synthesis.”
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Soumya Ranjan Dash retweeted
Piyush@CatAstro_PiyushSep 30
You are invited to join the local site for the Open Scientific Intelligence Hackathon happening right here at CSIR NCL! Formerly known as the LLM Hackathon for Materials Science & Chemistry, this event is now expanded to cover the physical sciences and mathematics. @BenBlaiszik
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Soumya Ranjan Dash retweeted
Pankaj Bharmoria@twikpankSep 27
200 Years of Aromaticity beyond pi-aromaticity, a cool review by Prof. Sola @miquelsola and the team...in Nature Reviews Chemistry nature.com/articles/s41570-0…

The concept of aromaticity after 200 years of benzene

Nature Reviews Chemistry - The lack of a unified framework for aromaticity often prevents cross-disciplinary comprehension. By summarizing fundamental concepts and highlighting recent developments...

nature.com
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Soumya Ranjan Dash retweeted
Turbomole
@TurbomoleXSep 25
The new turbomole.org is live 🚀 We have rebuilt our website from the ground up, so you can find what you need faster, whether you are at your desk or on your phone. What's new: 🔹 All methods and features at a glance, from routine DFT to explicitly correlated coupled cluster 🔹 The online manual front and centre, with the new 3D structure builder and the input generator, both running right in your browser 🔹 22 step-by-step video tutorials by @ManasSharma07: TmoleX, periodic DFT with riper, band structures and real-time TDDFT 🔹 Release notes for every version from 7.4 to the current TURBOMOLE 8.0 🔹 A clear path to your licence: request a quote in the store, sign the licence agreement, then buy and download. The educational licence for students and teaching is free. 🔹 Privacy-friendly: no analytics, no trackers, and videos load only when you allow them TURBOMOLE 8.1 is coming in December 2026. Follow us so you don't miss it. Take a look and tell us what you think 👉 turbomole.org #TURBOMOLE #QuantumChemistry #ComputationalChemistry #DFT #TheoreticalChemistry #Chemistry
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Soumya Ranjan Dash retweeted
Claude Legault@CYL_LabSep 25
CYLview26 is out! #CYLview #CYLview26 #CompChem lnkd.in/p/gNtKsHw7

CYLview26: Computational Chemistry Output to Publication-Ready Figures | Claude Legault posted on...

CYLview26 is out! It's the successor to CYLview20, and it's still built for one thing: turning computational chemistry output into publication-ready figures. What's new: - Reads Gaussian, ORCA, CIF,...

linkedin.com
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Soumya Ranjan Dash retweeted
Ryuichi Shimogawa
@DrShimogawaSep 23
I just released ReShiki v0.6.1, a free, open-source alternative to ChemDraw. Chemical drawing, reinvented. Built in Rust for macOS, Windows, and Linux. Draw molecules, build reaction schemes, and export figures. Try it: reshiki.com
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Excited to share our new work @AutschbachLab @UBChemistry @DaltonTrans! 🎉 We explore the electronic origins of heterometallic tuning in platinum complexes using 195Pt NMR spectroscopy. In collaborarion with Prof. James Blakemore @KUChemistry doi.org/10.1039/D6DT01469K @nmr900

Probing the electronic origins of heterometallic tuning in platinum complexes by 195Pt NMR spectr...

Incorporation of secondary, effectively Lewis acidic metal cations into heterometallic complexes is a useful strategy for tuning chemical properties and re

pubs.rsc.org
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Soumya Ranjan Dash retweeted
Joaquin Barroso@joaquinbarrosoSep 9
VMD is a great tool for, well, MD. But it can be useful for visualizing #CompChem results. Check out this guide in my blog by Yamil Hernández, a PhD student in our group. VMD not for Bio, but for CompChem joaquinbarroso.com/2026/09/0…

VMD not for Bio, but for CompChem

This a guest post by Yamil Hernández, first year PhD student on loan from Puebla, who is working with us in photosynthesis related projects for his thesis. VMD (Visual Molecular Dynamics) is a free…

joaquinbarroso.com
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Soumya Ranjan Dash retweeted
KV-CompChem@CSIR-NCL@KVCompChemNCLSep 9
Thrilled to share our newest publication in ChemPhysChem. Aerogen Bonding in NgO2F2 (Ng = Xe, Kr): A Computational Study. Congratulations to @z7xel @JyotiSharma9496 @SRDChem @KumarVanka1 @csir_ncl @AcSIR_India doi.org/10.1002/cphc.70551

Aerogen Bonding in NgO2F2 (Ng = Xe, Kr): A Computational Study

A decade after the term “Aerogen Bonding” was coined, the previously unexplored seesaw-shaped NgO2F2 molecules (Ng = Xe, Kr) are shown to possess two σ-holes along the extensions of the Ng═O bonds,...

chemistry-europe.onlinelibrary.wiley.com
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Soumya Ranjan Dash retweeted
Richard Dronskowski
@rdronsSep 7
Determining oxidation numbers for molecules is straightforward, but for many solids it can sometimes be difficult, and for metallic materials, the whole idea often breaks down. That’s why it’s worthwhile to determine ab initio oxidation scores using quantum chemistry—with LOBSTER, of course. We hope our readers enjoy it! pubs.rsc.org/sc/article/doi/…

Generalized valences and oxidation scores for solids

Classically defined oxidation numbers (in addition to quantum-chemical population analyses) are regularly used to quantify or at least stick to the ionic n

pubs.rsc.org
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Soumya Ranjan Dash retweeted
dc1394@dc1394Aug 14
10月〜11月に、全4回で密度汎関数理論（DFT）・第一原理計算の勉強会をやります。1回あたり1時間〜1時間半で、初回は10月10日（土）にやります。講師は私ともう一人（東北大の先生）です。 1回目：DFTの基礎、Hohenberg-Kohnの定理からThomas-Fermi方程式 2回目：Kohn-Sham方程式と種々の汎関数
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Soumya Ranjan Dash retweeted
The Nobel Prize
@NobelPrizeAug 12
Is this one of the most famous equations in physics? The Schrödinger equation is a cornerstone of quantum physics – the analogue of Newton's second law for quantum mechanics. Its derivation led to Schrödinger, born on this day in 1887, receiving the 1933 Nobel Prize in Physics.
The Schrödinger equation of quantum mechanics.

ALT The Schrödinger equation of quantum mechanics.

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Heartiest congratulations to Dr. Sakya S. Sen, Chief Scientist, CSIR-NCL, on being chosen for the prestigious Young Alumni Achiever Award (YAAA) of IIT Kharagpur for its Platinum Jubilee Year 2026. @CSIR_IND #CSIRNCL #nclpune #iitkharagpur #youngalumniachieveraward
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Soumya Ranjan Dash retweeted
MolDraw@moldraw10 Sep 2025
Free alternative for ChemDraw! Meet MolDraw 100% free to use! (Powered by Ketcher)
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Not always 😅😅😅 Not all Reviewer-2 are villains 🫡..!!
Fortier Laboratory@FortierLabAug 3
It's always reviewer 2. 😅
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Soumya Ranjan Dash retweeted
Biman Bagchi@BiologicalWaterJul 31
Join the NPTEL course (free enrolment) on "Basic Statistical Mechanics" using the following Link : onlinecourses.nptel.ac.in/e-…
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Soumya Ranjan Dash retweeted
Shogo Morisako@SMorisakoJul 17
Biの相対論効果により、特定の条件を満たすπ軌道がσ軌道と混成する。結果として、三重結合の2つのπ結合が非等価になり、それを実験的に観測したと。対象とするイオンもまたすごい。 Relativistic collapse of the classical triple bond in the CBi− molecular ion science.org/doi/10.1126/scie…

Relativistic collapse of the classical triple bond in the CBi− molecular ion

The conventional framework for chemical bonding between main-group elements involves separate σ and π orbitals to describe multiple bonds. However, relativistic effects mix these orbitals in molecu...

science.org
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Soumya Ranjan Dash retweeted
Israel Fernández Group@isra_groupJul 14
Check out our just published work in Advanced Science @Wiley_Chemistry with @BreherGroup on a novel concept about The Preparatory (Anti)Bonding Character of Molecular Orbitals. Great work by @JonasOliverW @UCM_OrgChem advanced.onlinelibrary.wiley…
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