699 citations · 767 across the 3 of their papers we have counts for
4 papers
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory
Dorothea Illner, Manasvi Lingam, Roberto Peverati
The emergence of oxygenic photosynthesis was a major event in Earth's evolutionary history and was facilitated by chlorophylls (a major category of photopigments). The accurate mod…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
ACCDB: A Collection of Chemistry DataBases for Broad Computational Purposes
Pierpaolo Morgante, Roberto Peverati
The importance of databases of reliable and accurate data in chemistry has substantially increased in the past two decades. Their main usage is to parametrize electronic structure…
The quest for a universal density functional: The accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati, Donald G. Truhlar
Kohn-Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange-…