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
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