#ComputationalChemistry
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raj-ankit.bsky.social
🧪How accurate is the harmonic approximation in Raman intensity calculations? Tested on 12 diatomics using exact anharmonic wavefunctions and distance-dependent polarizabilities. Errors go as high as 10% with F₂ showing the largest deviation.
#RamanSpectroscopy #ComputationalChemistry #Polarizability
Testing the limitations of harmonic approximation in the determination of Raman intensities
Raman intensities in molecular spectra are usually computed within double harmonic approximation. This procedure relies on treating a vibrating molecule as a collection of harmonic oscillators and ...
doi.org
November 8, 2025 at 2:49 AM
harjas-noor.bsky.social
🌌 Excited to share our new paper in The Astrophysical Journal!

Is ethanol on the (interstellar) rocks? 🥃
We explore how complex organic molecules adsorb on icy dust grains in the interstellar medium.

🔗 Read here (open access): doi.org/10.3847/1538...

#Astrochemistry #ComputationalChemistry #ApJ
Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation - IOPscience
Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation, Kakkar, Harjasnoor, Martínez-Bachs, Berta, Ceccarelli, Cecilia, Ugliengo, Piero, Rim...
doi.org
November 7, 2025 at 3:08 PM
csbj.org
🔗 MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction. Computational and Structural Biotechnology Journal, doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#StructuralBiology #ProteinLigandInteraction #DrugDesign #ComputationalChemistry
MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.11.050
November 3, 2025 at 2:00 AM
baam93.bsky.social
A decade of building scientific software taught me this: innovation lives where chemistry meets code—docs, UX, collaboration, and reproducibility are the real force multipliers. 💡🧪

#scientificsoftware #computationalchemistry What do you think?

https://idees.moleculair.es/chemistrycodes
October 26, 2025 at 2:16 PM
mwnautilus.bsky.social
4/n ... #ComputationalChemistry Methoden übersichtsartig so darstellen, dass sie auch von Anfängern verstanden und mit Hilfe des im Anschluß an die Veranstaltung mitgegebenen Skripts und etwas Eigenarbeit praktisch eingesetzt werden können.

Anmeldungen sind wie üblich über Stud.IP nach dem...
October 26, 2025 at 2:05 PM
brandonstieve.bsky.social
“How #AI is taking over every step of #DrugDiscovery” — @cenmag.bsky.social

#ComputationalChemistry #MedicinalChemistry

cendigitalmagazine.acs.org/2025/10/13/h...
How AI is taking over every step of drug discovery
Academic scientists and pharmaceutical companies alike are embracing artificial intelligence, even as questions linger about its value
cendigitalmagazine.acs.org
October 25, 2025 at 3:05 PM
baam93.bsky.social
AI boosts prediction, but force fields keep us honest—combine both for power + clarity ⚗🤖 What do you think? Read more → link below

#moleculardynamics #computationalchemistry #ai

idees.moleculair.es/aiforcefields
Force Fields + AI: A Pragmatic Path for Molecular Simulation | Idées Moléculaires
idees.moleculair.es
October 23, 2025 at 2:29 PM
baam93.bsky.social
French modeling is leaning hard into multi‑scale: electrons in membranes, nucleosomal DNA damage, and α7 nAChR allostery—clear momentum 📈🔬 What do you think? Read more → Multi‑Scale Molecular Simulations at GGMM 2025: idees.moleculair.es/ggmm25-multi... ↗ #multiscale #computationalchemistry #france
https://idees.moleculair.es/ggmm25-multiscale↗
October 20, 2025 at 5:34 AM
mmdg-uoc.bsky.social
Welcome to the Materials Modeling & Design Group (MMDG)!

Led by Professor George E. Froudakis at the University of Crete, we use DFT, Monte Carlo simulations, and AI to design next-generation materials.

Stay tuned for exciting updates!

#ComputationalChemistry #MOF #AI #Research #UniversityOfCrete
Logo of Materials Modeling and Design group located at the University of Crete.
October 19, 2025 at 9:00 PM
baam93.bsky.social
Human intuition still matters in computational chemistry: when the numbers look perfect but feel wrong, step back, sketch, let experience guide the model — breakthroughs may happen 🔬✨ What do you think? Read more → idees.moleculair.es/humanedge

#computationalchemistry #research #innovation
The Human Edge in Computational Chemistry | Idées Moléculaires
idees.moleculair.es
October 16, 2025 at 9:01 AM
cocalc.bsky.social
Bond types → Electronegativity → Bond energy (Morse) → VSEPR → IMFs → Applications (drug discovery, batteries, catalysis) → Computational chemistry (DFT, QSAR, R packages)
Fundamentals + Applications + Tools in one example set!

cocalc.com/share/public...

#Chemistry #RStats #ComputationalChemistry
October 16, 2025 at 5:23 AM
galaxyproject.bsky.social
https://galaxyproject.org/news/2025-03-24-muon-spectroscopy-paper/: https://galaxyproject.org/news/2025-03-24-muon-spectroscopy-paper/

@galaxyproject.bsky.social
##UseGalaxy ##GalaxyProject ##UniFreiburg ##EOSC ##EuroScienceGateway ##MuonSpectroscopy ##MaterialsScience ##ComputationalChemistry (2/3)
Paper Highlight: “Hydrogen Radical Chemistry at High-Symmetry {2Fe2S}
Muon spectroscopy (μSR) experiments and simulations on materials for energy applications
galaxyproject.org
October 15, 2025 at 9:50 AM
baam93.bsky.social
MD myth-busting: results hinge on force fields, smart sampling, and realistic scope—not just longer runs. Let’s share what’s worked (and failed) in practice. 🔬💡 What do you think?

Read more → idees.moleculair.es/md-myths

↗ #moleculardynamics #computationalchemistry #research
MD Myths: Accuracy, Sampling, and Practicality | Idées Moléculaires
idees.moleculair.es
October 10, 2025 at 2:08 PM
dquimicauib.bsky.social
#PharmaChemistry #ComputationalChemistry #Crystallography
October 8, 2025 at 4:17 PM
qbitphased.com
🚀 Researchers reveal WTMAD-4, a new scheme improving computational predictions of molecular properties, promising advances in drug design and materials science. How do you think this will impact your field? Share your thoughts! #ComputationalChemistry #Innovation #ScienceNews LINK
October 3, 2025 at 11:08 AM
getnews-me.bsky.social
ML‑SUPANOVA is a fragmentation framework with adaptive truncation that selects term sets, matching full‑scale accuracy while lowering computational cost. Read more: https://getnews.me/multilevel-energy-fragmentation-framework-advances-molecular-modeling/ #mlsupanova #computationalchemistry
Multilevel Energy Fragmentation Framework Advances Molecular Modeling
September 27, 2025 at 12:27 AM
hrishit.bsky.social
Deep Learning-based prediction of self-energies from ab initio Dynamical Mean-Field Theory for real materials with minimal data sets | ChemRxiv - doi.org/10.26434/che...
#machinelearning #computationalchemistry #computationalmaterialsscience #condensedmatterphysics
Deep Learning-based prediction of self-energies from ab initio Dynamical Mean-Field Theory for real materials with minimal data sets
Density-functional Theory (DFT) has been the mainstay of solid-state physicists and quantum chemists alike for the better part of several decades to carry out first-principles calculations on solid ma...
doi.org
September 25, 2025 at 9:37 PM
cocalc.bsky.social
Bond energy across 17 molecules fits the universal Morse potential model: E(r) = D_e[1 - e^{-a(r - r_e)}]^2. Computed in R, results confirm quantum predictions:
• Shorter bonds = stronger bonds
• Bond order boosts stability
cocalc.com/share/public...
#ComputationalChemistry #BondEnergy
September 19, 2025 at 6:42 AM
inorgchemfront.rsc.org
Exploring the interactions of N7-platinated guanosines with the hCNT3 transporter: a molecular dynamics study 🧬💠

by Michele Benedetti et al.

MD reveals key TM9 role & platinum-based drug design potential.

doi.org/10.1039/D5QI...
#ComputationalChemistry #DrugDiscovery #PlatinumDrugs
Exploring the interactions of N7-platinated guanosines with the hCNT3 transporter: a molecular dynamics study
The translocation of nucleosides across cellular membranes requires a specific category of integral membrane proteins, known as nucleoside transporters. These proteins are crucial for the absorption o...
doi.org
September 16, 2025 at 8:37 AM
orgchemfront.rsc.org
Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion
by Albert Poater et al.

CO insertion enables new boracycles ⚗️

doi.org/10.1039/D5QO...

#BoronChemistry #RingExpansion #ComputationalChemistry
Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion
This study computationally investigates the reactivity of 1,2,5-azadiborolidine derivatives toward carbon monoxide (CO), extending ring-expansion mechanisms from borole chemistry. Establishing structu...
doi.org
September 15, 2025 at 9:25 AM
domainex.bsky.social
At #Domainex, we are continuously expanding our computational chemistry toolkit to better guide molecular design and selection. Find out more in our latest blog:
www.domainex.co.uk/news/new-pre...
#CADD #ComputationalChemistry #CompChem
September 12, 2025 at 10:15 AM
ams-software.bsky.social
🎉 Congrats to Javier Domínguez, winner of the SCM ParAMS ML Challenge 2025 at #WATOC!

👏 Thanks to all participants for your enthusiasm & contributions in pushing M3GNet forward for polymerization reactions. 🚀

#MachineLearning #ComputationalChemistry #matsky #compchemsky
September 10, 2025 at 11:05 AM
maciejspiegel.bsky.social
🔬 New insights into rubiadin phototoxicity for #PhotodynamicTherapy! Efficient Dexter energy transfer, acid–base speciation effects, & ODE models highlight its potential in #CancerResearch. 📄 Pre-print: doi.org/10.26434/che... #ComputationalChemistry #PDT
Mechanistic and Kinetic Insights into Rubiadin Phototoxicity: Linking Theory to Photodynamic Efficiency
Phototoxic outcomes in photodynamic therapy depend sensitively on photosensitizer speciation, triplet formation pathways, and oxygen availability. Here, first-principles excited-state dynamics was com...
doi.org
September 10, 2025 at 8:43 AM
r2eslab.bsky.social
☀️ We had the pleasure to take part in #NANOMAT2025 in Zagreb. We truly enjoyed our time in Zagreb and greatly appreciated the excellent organization 👏
#Nanotechnology #ComputationalChemistry #SolarEnergy #MaterialsScience #Sustainability
@University of Siena
September 5, 2025 at 4:49 PM
htuo-biosciences.bsky.social
We will be presenting at #LSBC Invest in BC, presented by Lumira Ventures, on October 28 and 29, 2025. During the event, our CEO, Dr. Anthony Fejes, will be sharing our progress and exciting future opportunities.

#drugdiscovery #computationalchemistry #biotech #canada
August 28, 2025 at 9:35 PM