Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Chi Y. Cheng"'
Publikováno v:
Molecular Physics
The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this work, the MOM is used to acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d01894458f902af6c83bad9d8f879eb
Publikováno v:
Chemical Science
Computational methods, including crystal structure and property prediction, have the potential to accelerate the materials discovery process by enabling structure prediction and screening of possible molecular building blocks prior to their synthesis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed21446b8bdcf72554e7124e55d0886b
https://eprints.soton.ac.uk/439677/
https://eprints.soton.ac.uk/439677/
Computational methods, including crystal structure and property prediction, have the potential to accelerate the materials discovery process by enabling structure prediction and screening of possible molecular building blocks prior to their synthesis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ee28ee84d89d073096b534b353e0b43
https://doi.org/10.26434/chemrxiv.11763846
https://doi.org/10.26434/chemrxiv.11763846
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 77:C73-C73