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The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density matrix. Build
Externí odkaz:
http://arxiv.org/abs/2302.10741
Akademický článek
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Autor:
Martinez B, Jessica A., Paetow, Lukas, Tölle, Johannes, Shao, Xuecheng, Ramos, Pablo, Neugebauer, Johannes, Pavanello, Michele
Understanding and predicting the properties of molecular liquids from the corresponding properties of the individual molecules is notoriously difficult because there is cooperative behavior among the molecules in the liquid. This is particularly rele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od________38::18292d87bc1be785e51245dab1aa4fbd
https://resolver.caltech.edu/CaltechAUTHORS:20230705-476466000.22
https://resolver.caltech.edu/CaltechAUTHORS:20230705-476466000.22
Autor:
Jessica A. Martinez, B., Paetow, Lukas, Tölle, Johannes, Shao, Xuecheng, Ramos, Pablo, Neugebauer, Johannes, Pavanello, Michele
Supplementary Information: Revealing the physical processes that occur when liquid water is ionized Jessica A. Martinez B., Lukas Paetow, Johannes Tölle, Xuecheng Shao, Pablo Ramos, Johannes Neugebauer, and Michele Pavanello BO_results.ipynb Jupyter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e1b2ec8383454d4d9c531e5c3083131
Autor:
Martinez B, Jessica A., Paetow, Lukas, Tölle, Johannes, Shao, Xuecheng, Ramos, Pablo, Neugebauer, Johannes, Pavanello, Michele
Publikováno v:
The Journal of Physical Chemistry - Part B; 20240101, Issue: Preprints
Autor:
Shao X; Department of Chemistry, Rutgers University, Newark, NJ, 07102, USA. xuecheng.shao@rutgers.edu., Paetow L; Department of Chemistry, Rutgers University, Newark, NJ, 07102, USA., Tuckerman ME; Department of Chemistry, New York University, New York, NY, 10003, USA. mark.tuckerman@nyu.edu.; Courant Institute of Mathematical Science, New York University, New York, NY, 10003, USA. mark.tuckerman@nyu.edu.; Simons Center for Computational Physical Chemistry, New York University, New York, NY, 10003, USA. mark.tuckerman@nyu.edu.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 200062, Shanghai, China. mark.tuckerman@nyu.edu., Pavanello M; Department of Chemistry, Rutgers University, Newark, NJ, 07102, USA. m.pavanello@rutgers.edu.; Department of Physics, Rutgers University, Newark, NJ, 07102, USA. m.pavanello@rutgers.edu.
Publikováno v:
Nature communications [Nat Commun] 2023 Oct 07; Vol. 14 (1), pp. 6281. Date of Electronic Publication: 2023 Oct 07.