#atomistic
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photocat-papers.bsky.social
Atomistic simulation-guided design of a high-efficiency Cu₀.₅Zn₀.₅O/Si photocatalyst for enhanced environmental remediation https://www.sciencedirect.com/science/article/pii/S2468023026026684
November 5, 2026 at 9:10 PM
fabribald.bsky.social
Today a student asked me whether #Descartes was a Democretean --- fascinating question! students sometimes are able to see them very clearly! the debate is not just philosophical, because pre-modern science repeated several #atomistic concepts! #histsci #Democritus #17thcentury
November 5, 2026 at 12:16 PM
snowden.st
One of the sloppy Nader/Consumerism bits that has pervaded our world is a kind of participatory finickiness, that our showing up is somehow a signpost of our total assent to all positions and actions taken by the institution. I think this logic renders humanity into atomistic snobs, less effective.
November 2, 2026 at 11:26 PM
cyanotrans.bsky.social
Assigning the Low-Energy Excitons in Far-Red Photosystem
II through Atomistic Modeling pubs.acs.org/jpcbfk/artic...
Assigning the Low-Energy Excitons in Far-Red Photosystem II through Atomistic Modeling
Abstract. Far-red light photoacclimation of cyanobacteria extends the spectral range of oxygenic photosynthesis through the incorporation of chlorophylls (
pubs.acs.org
November 6, 2026 at 11:10 AM
tenuretracker.bsky.social
Job ID: R143057
Extract: Develop atomistic modeling and device simulation for MXenes memristors integrated with AI, including multiscale and multiphysics platforms and machine learning procedures.
November 7, 2026 at 7:41 PM
cyberpragma.bsky.social
… The methodological style of Romantic thought can be contrasted point by point with that of Enlightenment thinking. First, it is not atomistic or individualistic. (1/4)

— David Bloor, Knowledge and Social Imagery, p. 63
November 7, 2026 at 9:21 PM
tenuretracker.bsky.social
Max Planck Institute for Multidisciplinary Sciences is hiring:
PhD Student or Postdoc in Theory and Methods for Non-equilibrium Theory and Atomistic Simulations of Complex Biomolecules

#phd #postdoc #biology #computationalbiophysics
November 3, 2026 at 11:47 PM
kenitami.bsky.social
Excited to share our new Review in BCSJ’s 100th Anniversary Collection! Molecular nanocarbons as function-encoding units: how atomic precision shapes collective electronic, optical, and biological functions. Great work Siyuan, Hideya, and Kazuma!
doi.org/10.1093/bulc...
Molecular nanocarbons as function-encoding units: from atomistic precision to collective function
Abstract. Molecular nanocarbons are atomically precise fragments of extended carbon allotropes whose significance lies not simply in structural exactness,
doi.org
November 5, 2026 at 5:16 AM
emergingtechnews.bsky.social
Unlocking massive #speedups in atomistic simulations. The Tensor Core FP32 methods (like BF16x9 & TF32x3) #accelerate #MachineLearning Interatomic Potentials (MLIPs) like PET by up to 2.5x—all while maintaining physical accuracy & energy conservation. developer.nvidia.com/blog/unlocki...
Unlocking Tensor Core Performance for Machine Learning Interatomic Potentials | NVIDIA Technical Blog
Atomistic simulations help researchers understand how molecules and materials behave, from chemical reactions and phase transitions to mechanical failure. These simulations come with a cost-accuracy…
developer.nvidia.com
November 5, 2026 at 5:07 PM
compchem-papers.bsky.social
PLUMED-JAX: GPU-native enhanced sampling for atomistic simulations https://arxiv.org/abs/2611.00483
November 3, 2026 at 9:30 AM
aur.archlinux.org.web.brid.gy
python-mattertune
Fine-tuning platform for atomistic foundation models (Fung Lab, Georgia Tech)
aur.archlinux.org
November 3, 2026 at 5:51 AM
compchem-papers.bsky.social
Oxidation-dependent mechanical response of graphene oxide: Improving the reliability of atomistic modeling by ab initio machine learning simulations http://link.aps.org/doi/10.1103/vwr6-mt41
November 4, 2026 at 11:30 AM
mpi-nat.bsky.social
Ready to turn your computational skills into your scientific superpower? 😎

We are hiring a PhD student or PostDoc at our Department of Theoretical and Computational Biophysics (@compbiophys.bsky.social) headed by Helmut Grubmüller!

More info on the position: www.mpinat.mpg.de/25-26
Poster: Our Department of Theoretical and Computational Biophysics is looking for a PhD Student or Postdoc (f/m/x) in the field of Theory and Methods for Non-equilibrium Theory and Atomistic Simulations of Complex Biomolecules
November 3, 2026 at 2:53 PM
compchem-papers.bsky.social
Distortion states as robust embeddings for quantifying and forecasting atomistic damage from electron microscopy https://www.nature.com/articles/s41524-026-02340-2
November 3, 2026 at 4:30 PM
vincearafiles.bsky.social
🔥We are happy to share our new publication in Chem @cellpress.bsky.social
(and my first as a co-corresponding author🤩✍🏾) detailing the molecular mechanism involved in intracellular delivery via direct traslocation of proteins!🔥

www.cell.com/chem/fulltex...
Cellular protein delivery through cell-penetrating peptide-mediated water pores driven by membrane potential
Combining quantitative live-cell imaging, electrophysiology, and atomistic molecular dynamics simulations, we establish a mechanism by which CPP additives drive the direct translocation of proteins ac...
www.cell.com
November 5, 2026 at 11:39 AM
digital-discovery.rsc.org
Achieving true quantum advantage in complex chemical systems requires more than isolated subroutines. This new Perspective maps fault-tolerant algorithms across electronic, atomistic, mesoscopic & continuum scales, highlighting critical cross-scale composition channels
👉 doi.org/10.1039/D6DD...
November 4, 2026 at 11:48 AM
tenuretracker.bsky.social
Max Planck Institute for Multidisciplinary Sciences is hiring:
PhD Student or Postdoc in Theory and Methods for Non-Equilibrium Theory and Atomistic Simulations of Complex Biomolecules

#phd #postdoc #biology #computerscience
November 3, 2026 at 11:38 PM
embiophysics.bsky.social
2/5 Sahoo & Hanson (2024, preprint) built a coarse-grained microtubule in Martini 3, tuning an elastic network until its bending and stretching matched atomistic data — and removed a twist artefact that had distorted earlier models.
https://doi.org/10.1101/2024.05.29.596440
November 4, 2026 at 2:01 PM
rrresrobot.bsky.social
T. Vlandas and D. Halikiopoulou. “The (Forgotten) Atomistic Fallacy in Political Science and Its Implications for How We Interpret Elections”. In: European Journal of Political Research online first (2026), pp. 1-12. dx.doi.org/10.1017/S1475676526101315.
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November 2, 2026 at 3:00 PM
josiahhawthorne.bsky.social
From “Recovering the Scandal of the Cross,” Green & Baker
drawn to this particular theory? One important reason for the ascendency of penal substitutionar atonement in the West has been our particular view of justice, with its orientation toward guilt and innocence on the one hand, and toward autobiography on the other. In the criminal-justice system, the question of guile is paramount, together with the infliction of punishment upon the person or entity found guilty of having transgressed the law. The convictions, procedures and processes of "criminal justice" are not in our society limited to courts of law but pervade our lives. The assignation of blame has reached the status of a vocation for some in the media, and the twofold process of determining fault and meting out punishment occupies fami-lies, schools, businesses and more. A world where this system of justice has reached the stage of "the way the world works" or "the way the world really is," or even"the way the world was made by God," is naturally receptive of a theory of atonement like that provided in penal substitution. Indeed, to suggest that such a theory is limited, only a theory, or even inadequate in light of the biblical witness would be to call into question a central aspect of the world that most of us take for granted. What is more, because the criminal justice system is fundamentally concerned with the determination of guilt and punishment of the guilty party, it is necessarily interested in what we might call "autobiographical justice." That is, the system has tended to work on the basis of the view that individuals perform acts of transgression, so that individuals (or individual entities) ought to be examined and punished for their complicity. Who started this fight? Who called the first name? Whose idea was this? Until relatively recently, people were looked upon principally in an atomistic way-as individuals, not as persons embedded within social systems. We have found this autobiographical notion of justice operative on a daily basis in our interactions with people about the hungry and home-less. Why is this woman living on the street? She made a bad decision. Why are these men not working? They are lazy. And so on. Theories of atonement like penal substitution preserve and support such thinking, since they locate responsibility (or fault or blame) primarily at the level of the individual. It is not surprising, then, that this particular way of construing the significance of the cross also supports our treasured individualistic soteriol-ogy.
November 6, 2026 at 3:41 AM
pubs.acs.org
'Atomistic Nanoplasmonics from Bulk Permittivity' from ACS Nanoscience Au is an open access #ACSEditorsChoice.

📖 Read the article: buff.ly/kylAvfS
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November 3, 2026 at 1:03 PM
tenuretracker.bsky.social
Extract: The Max Planck Institute for Multidisciplinary Sciences invites applications for a PhD Student or Postdoc in non-equilibrium theory and atomistic simulations of complex biomolecules. Candidates should have strong skills in computational molecular physics and a keen interest in interdisci...
November 3, 2026 at 11:38 PM
krxiv-cond-mat.bsky.social
Atomistic Insights into MOCVD Growth of GaAs using a Closed Loop Autonomous System Combining Directed Reinforcement Learning and Kinetic Monte Carlo Simulations
https://arxiv.org/pdf/2611.01646
Hrishi V. Harsora, Ashutosh Krishna Amaram, Raghavan Ranganathan, Tarun K. Agarwal.
https://arxiv.org/abs/2611.01646
arXiv abstract link
arxiv.org
November 4, 2026 at 5:29 AM
tenuretracker.bsky.social
Extract: The Max Planck Institute invites applications for a PhD Student or Postdoc in Theory and Methods for Non-equilibrium Theory and Atomistic Simulations of Complex Biomolecules. Candidates should have strong skills in computational molecular physics and a keen interest in interdisciplinary ...
November 3, 2026 at 11:47 PM