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Top Questions
13
votes
What are the steps to prepare a solid-solid interface for adsorption studies in plane-wave DFT?
density-functional-theory
adsorption
solid-solid-interface
asked Jun 22 '20 at 17:12
mattermodeling.stackexchange.com
8
votes
Is there any software that can do geometry optimization using machine learning?
computational-chemistry
molecular-structure
theoretical-chemistry
density-functional-theory
machine-learning
asked Apr 15 '20 at 3:26
chemistry.stackexchange.com
6
votes
Are there any molecular modeling programs that can build materials made up of three or more elements into a cylindrical shape?
computational-chemistry
molecular-structure
materials
software
asked Mar 21 '20 at 20:49
chemistry.stackexchange.com
Top Answers
9
What are the best functionals for transition metal compounds?
mattermodeling.stackexchange.com
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