As you know Enamine and BioSolveIT joined forces to build the world's largest space of available compounds. In January 2018 we published the first version and packaged it with an ultra-fast search engine as well as with the most convenient UI called REAL Space Navigator. We also stated that the 650....
Free Webinar on REAL Space: 3,794,923,591 molecules available on demand on June 4th at multiple timings....
Bengaluru: May 30, 2018 at 11:20PM
NOMAD copes with the increasing demand and requirement of storing scientific data and making them available for longer periods. This rule of good scientific practice is set by many funding agencies worldwide. NOMAD keeps scientific data for at least 10 years for free. NOMAD also facilitates research groups to share and exchange their results, inside a single group or between two or more, and to recall what was actually done some years ago. Currently, the NOMAD Repository contains 50,411,594 open access total-energy calculations.
MedeA calculated data could be uploaded to NOMAD #VASP #DFT
Bengaluru: May 29, 2018 at 11:27PM
COSMO-RI-ADC(2) excitation energies and excited state gradients - Physical Chemistry Chemical Physics (RSC Publishing)
We present an implementation of analytic gradients for electronically excited states for the algebraic-diagrammatic construction through second order, ADC(2), in combination with the conductor-like screening model (COSMO) as an implicit solvent model. The implementation uses a post-SCF reaction fiel...
Bengaluru: May 29, 2018 at 09:24AM
Upcoming Webinar: Atomistic-Scale Simulations of Real Messy Nasty and Complex Reactive Materials The ReaxFF Reactive Force Field and Its Applications | Materials Design
Benoit Minisini and Alexander Mavromaras will give an invited talk at the 2018 Surfair Congress in Biarritz, France May 20-22, 2018
To watch the Webinar on Forcefields - ReaxFF in LAMMPS, please click the link and register to watch the webinar.
Bengaluru: May 20, 2018 at 06:48PM