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
Zastra officially completed 2yrs of service to the Indian Scientific Community! on April 27, 2018
Bengaluru: April 27, 2018 at 11:58PM
Do you want to manage all your research data? Zastra Innovations will be soon offering the robust, intuitive & secured platform.
Bengaluru: April 20, 2018 at 12:09AM
We are excited to announce that the winner of the spring 2017 challenge has been determined. Believe us, it was a tough decision! Congratulation to all contestants who provided great results and compelling summaries. In the end it was small differences that determined the winner:
BioSolveIT is inviting academic teams, non-profit organizations and individuals to participate in an exciting #Scientific #Challenge: if you are working on a drug discovery problem, take advantage of BioSolveIT's wide array of software tools to meet your goals. How to participate? Just send us a proposal for the project you'd like to advance using BioSolveIT software. We will review every proposal very carefully and award the most attractive ones. A new contest starts every three months. Deadline : May 24, 2018 BioSolveIT - Finest Software for Drug Discovery #Zastra #FlexX #CADD #Drug #Design #Discovery #Grant
Bengaluru: March 19, 2018 at 10:42AM
The performance of catalytic materials depends on complex phenomena linked to chemical composition, preparation, activation procedures, and surface conditions under operational conditions. This complexity requires a comprehensive arsenal of R&D approaches including theoretical and computational meth...
Bengaluru: March 05, 2018 at 11:16PM
A number of illustrations will be included in the webinar, including the calculation of the properties of molecular and inorganic systems, and the screening of structural databases.
Free Webinar on MedeA Atomistic Modeling and Simulation Environment MedeA is the leading software environment for atomistic materials modeling and is used by thousands of customers at more than 500 institutions worldwide. Scientists and engineers in industry and research institutions rely on MedeA to compute a wide range of properties to understand phenomena such as molecular crystal stability and metal hydride formation. MedeA helps users to create better products while saving valuable research and development time and cost. #VASP #LAMMPS #DFT #MOPAC #Materials #Science #Zastra #India
Bengaluru: February 27, 2018 at 08:00AM