Published in
Royal Society of Chemistry, Chemical Science, 4(12), p. 1398-1414, 2021
DOI: 10.1039/d0sc05327a
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Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts
Journal article published in 2020 by
Yuezhi Mao 
,
Matthias Loipersberger ,
Kareesa J. Kron ,
Jeffrey S. Derrick ,
Shaama Mallikarjun Sharada ,
Chris Chang ,
Shaama Mallikarjun Sharada,
Martin Head-Gordon
,
Matthias Loipersberger ,
Kareesa J. Kron ,
Jeffrey S. Derrick ,
Shaama Mallikarjun Sharada ,
Chris Chang ,
Shaama Mallikarjun Sharada,
Martin Head-Gordon
This paper is made freely available by the publisher.
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Abstract
Extension of ALMO-EDA to include contributions from continuum solvent and application to electro- and photochemical CO2 reduction catalysts.