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Fred Manby Aug 15
Great work by and Feizhi: Analytical gradients for projection-based wavefunction-in-DFT embedding
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Basile Curchod Aug 12
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Wiley Comp/Theo Chem Aug 16
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Ricardo Grau-Crespo Aug 16
In our latest paper, just accepted , we used neutron diffraction and DFT to understand site disorder in kesterites
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rpvresearch Aug 9
Almost time to go back for a new semester, this will be very useful for my class. Thanks !
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Olexandr Isayev Aug 15
Our workshop on sustainable software for
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Carlo Camilloni Aug 12
thanks to all the authors of this book edited with . Most chapters available on the .
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SCM Aug 13
Dielectric Effects on Charge-Transfer and Local Excited States in Organic Persistent Room-Temperature Phosphorescence
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Journal of Physics: Condensed Matter Aug 15
Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method - a new paper in our Methods section employing a novel approach to solve the KS-DFT equation
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Theoretical & Computational Biophysics Department Aug 15
Interested in ? You’re welcome to join the Grubmuller lab in ! For more information on our research projects, please visit:
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Michele Pavanello Aug 14
Niri Govind keeping the audience up in the last day of discussing ultrafast science with TDDFT.
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Alan Aspuru-Guzik Aug 16
A “lazy mode” of a molecular GAN was made reality ;) nerdy joke
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Dallas Warren 9h
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Paesani Lab Bio Subgroup Aug 15
Many semesters ago in a fume hood far, far away... "Fast molecule? You've never heard of the Millennium Falkane?" -- Han Solute
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Hugh Burton Aug 13
My latest work on the front of in case you missed it!
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Erik Kjellgren Aug 13
Today I learned that orbital-optimized CI is just another way to say MCSCF
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ioChem_BD 4h
➡️Generate DOIs for your datasets with ioChem-BD and say farewell to long SI sections in papers 💻 ➡️Our website:
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Jan Jensen Aug 13
Replying to @BL76276
Ny pleasure. Thanks for using the hashtag so much!
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Anthony Nash 13h
Sadly, I've missed a big RS deadline. Any other fellowship grants? Also travel/collaboration grants.
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Olexandr Isayev 9h
DFT Jacob's Ladder in real life!
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