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Alessio Lodola Sep 28
Very proud of our QM/MM work on ACS Catalysis about NAAA. Toward the design of better substrates for ChemBio applications.
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Deringer Group Oxford 19h
Hello! We're a new research group – and with our first doctoral students starting this week, we are now fully up and running! See below for a brief introduction to what we do 👇 (1/6)
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Manuel A. Ortuño 2h
Every time I use GGA+U because I cannot afford hybrids
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Prof von Lilienfeld 4h
'Quantum based machine learning of competing chemical reaction profiles' Using ML, and demonstrate that we do not need transition state geometries to predict activation energies! So proud of their contribution!
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Jean-Philip Piquemal Sep 27
Good read : Enhancing water sampling in free energy calculations with grand canonical Monte Carlo
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Jean-Philip Piquemal 5h
Good read : Free energy barriers from biased molecular dynamics simulations
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Paesani Lab 16h
Excited to see our articles with the on the electron affinity of and with the on in selected for the themed collection on Computation and Machine Learning for Chemistry. Read:
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David Bowler Sep 28
Two papers in PRL this week highlighting the importance of quadrupolar fields in calculating electron-phonon coupling in semiconductors
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SCM Sep 27
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
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Seyed Mohamad Moosavi 3h
Check out our work on the mechanical properties of a highly elastic molecular crystal : The moduli of elasticity not only shrink with temperature but also vary anisotropically!
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CompChem Highlights 23h
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
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Marc van der Kamp 3h
Faster plastic degrading reported by McGeehan including crystallography, & MD + simulations (by Lee Woodcock et al). Brilliant stuff!
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Martin P. Bircher 19h
1000 times faster! By randomly sampling continuum-like orbitals, we were able to obtain MP2 correlation energies at the plane-wave basis-set limit in a few hours instead of months. Errors < 0.1 kcal/mol.
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Jan Jensen Sep 24
Mean-Field Density Matrix Decompositions
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Dimitrios A. Pantazis Sep 25
Our first application of the amazing DLPNO-STEOM-CCSD method to chlorophyll excited states, including band shape calculations. Great work by , much more to follow soon!
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David Bowler 2h
Paper on density matrix perturbation theory with my colleague Lionel Truflandier now accepted for publication in JCP. Shows much better performance than standard sum-over-states approach
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Olexandr Isayev 14h
Our paper "Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning" w/ selected for collection on Computational Chemistry Congrats, team!🍻
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EZC Group Sep 28
In another addition to our Campbell is having trouble getting his calculations to converge, weeks of CPU time going nowhere!
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Kobi Felton 15h
Check out our poster for the symposium happening tomorrow! We present Summit, a framework for reaction optimisation using ML.
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Martínez Group 16h
After years of electronic structure development, we finally learned how to make a Twitter account. We are (photo)excited to be part of the community!
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