A Perspective on Sustainable Computational Chemistry Software Development and Integration

[Image: see text] The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new comp...

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Detalles Bibliográficos
Autores principales: Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders M. N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601486/
https://www.ncbi.nlm.nih.gov/pubmed/37769271
http://dx.doi.org/10.1021/acs.jctc.3c00419

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