Zobrazeno 1 - 6
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pro vyhledávání: '"Lee Steinberg"'
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Abstract Bulk water molecular dynamics simulations based on a series of atomistic water potentials (TIP3P, TIP4P/Ew, SPC/E and OPC) are compared using new techniques from the field of topological data analysis. The topological invariants (the differe
Externí odkaz:
https://doaj.org/article/c05387efed4b4689801945902384551f
Autor:
Mariam Pirashvili, Lee Steinberg, Francisco Belchi Guillamon, Mahesan Niranjan, Jeremy G. Frey, Jacek Brodzki
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-14 (2018)
Abstract Topological data analysis is a family of recent mathematical techniques seeking to understand the ‘shape’ of data, and has been used to understand the structure of the descriptor space produced from a standard chemical informatics softwa
Externí odkaz:
https://doaj.org/article/9ea3ccb4f5b34798a2a049358beef50d
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-1 (2019)
It was highlighted that the original article [1] was missing Additional files 2 and 3.
Externí odkaz:
https://doaj.org/article/bd7120f86e8f4f4bb56028e0633549f2
Autor:
Mahesan Niranjan, Jacek Brodzki, Jeremy G. Frey, Francisco Belchi Guillamon, Lee Steinberg, Mariam Pirashvili
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-14 (2018)
Digital.CSIC. Repositorio Institucional del CSIC
instname
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
Journal of Cheminformatics
Digital.CSIC. Repositorio Institucional del CSIC
instname
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
Journal of Cheminformatics
Topological data analysis is a family of recent mathematical techniques seeking to understand the ‘shape’ of data, and has been used to understand the structure of the descriptor space produced from a standard chemical informatics software from t
Publikováno v:
Steinberg, L, Russo, J & Frey, J 2019, ' A new topological descriptor for water network structure ', Journal of Cheminformatics, vol. 11, no. 1, 48 . https://doi.org/10.1186/s13321-019-0369-0
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Journal of Cheminformatics
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)
Journal of Cheminformatics
Bulk water molecular dynamics simulations based on a series of atomistic water potentials (TIP3P, TIP4P/Ew, SPC/E and OPC) are compared using new techniques from the field of topological data analysis. The topological invariants (the different degree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e4f80416fd724c8ebe66f802f2a8b00
https://hdl.handle.net/1983/4e846ca3-bea5-4f0e-8679-2385d755dd49
https://hdl.handle.net/1983/4e846ca3-bea5-4f0e-8679-2385d755dd49
Publikováno v:
Physical Review A
Physical Review A, American Physical Society 2015, ⟨10.1103/PhysRevA.92.040502⟩
Physical Review A, American Physical Society 2015, ⟨10.1103/PhysRevA.92.040502⟩
International audience; The advent of attosecond techniques opens up the possibility to observe experimentally electron dynamics following ionization of molecules. Theoretical studies of pure electron dynamics at single fixed nuclear geometries in mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3df2322ba7dbc4d0781b89eca47886a1
https://hal.archives-ouvertes.fr/hal-03019013
https://hal.archives-ouvertes.fr/hal-03019013