[QE-developers] Inquiry: Quantum Espresso

[Nicola Marzari]

Dear Galina,


ENVIRON (http://www.quantum-environ.org) is a fairly comprehensive 
approach for Quantum ESPRESSO simulations in the presence of an implicit 
solvent and an electrolyte.

				nicola


On 08/11/2021 18:53, Galina Galina wrote:
> Dear Quantum Espresso,
> 
> Would you please let me know whether your package has a 3D-RISM-SCF 
> module (freeware) that we would use for quantum chemistry calculations 
> of CO2+H2 reduction reaction on nanocatalysts in dense solvent / solutions?
> If not, are you planning to implement it in the near future?
> 
> Thank you,
> 
> Galina
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact