Matches in SemOpenAlex for { <https://semopenalex.org/work/W4232199369> ?p ?o ?g. }
Showing items 1 to 76 of
76
with 100 items per page.
- W4232199369 abstract "Basing on the interacting quantum atoms approach, we present a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the non-covalent complexes in the S66 database, the fragment and atomic decomposition of the electrostatic binding energies is performed using both the charge density of the dimers and the unrelaxed densities of the monomers. This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy. It also provides energetic descriptors at varying distance that directly address the atomic and molecular electrostatic interactions as described by point-charge or multipole-based potentials. Additionally, we propose a consistent definition of the charge penetration energy within quantum chemical topology, which is mainly characterized in terms of the intramolecular electrostatic energy. Finally, we discuss some practical implications of our results for the design and validation of electrostatic potentials." @default.
- W4232199369 created "2022-05-12" @default.
- W4232199369 creator A5029429407 @default.
- W4232199369 creator A5040032745 @default.
- W4232199369 date "2021-06-23" @default.
- W4232199369 modified "2023-09-27" @default.
- W4232199369 title "A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy" @default.
- W4232199369 doi "https://doi.org/10.26434/chemrxiv-2021-2xj10-v2" @default.
- W4232199369 hasPublicationYear "2021" @default.
- W4232199369 type Work @default.
- W4232199369 citedByCount "0" @default.
- W4232199369 crossrefType "posted-content" @default.
- W4232199369 hasAuthorship W4232199369A5029429407 @default.
- W4232199369 hasAuthorship W4232199369A5040032745 @default.
- W4232199369 hasBestOaLocation W42321993691 @default.
- W4232199369 hasConcept C114614502 @default.
- W4232199369 hasConcept C117626034 @default.
- W4232199369 hasConcept C121332964 @default.
- W4232199369 hasConcept C147597530 @default.
- W4232199369 hasConcept C159467904 @default.
- W4232199369 hasConcept C166950319 @default.
- W4232199369 hasConcept C184720557 @default.
- W4232199369 hasConcept C184779094 @default.
- W4232199369 hasConcept C185592680 @default.
- W4232199369 hasConcept C186370098 @default.
- W4232199369 hasConcept C22499117 @default.
- W4232199369 hasConcept C22994065 @default.
- W4232199369 hasConcept C32909587 @default.
- W4232199369 hasConcept C33923547 @default.
- W4232199369 hasConcept C52765159 @default.
- W4232199369 hasConcept C62520636 @default.
- W4232199369 hasConcept C63385615 @default.
- W4232199369 hasConcept C75079739 @default.
- W4232199369 hasConcept C84114770 @default.
- W4232199369 hasConcept C93275456 @default.
- W4232199369 hasConcept C93282013 @default.
- W4232199369 hasConcept C98576551 @default.
- W4232199369 hasConceptScore W4232199369C114614502 @default.
- W4232199369 hasConceptScore W4232199369C117626034 @default.
- W4232199369 hasConceptScore W4232199369C121332964 @default.
- W4232199369 hasConceptScore W4232199369C147597530 @default.
- W4232199369 hasConceptScore W4232199369C159467904 @default.
- W4232199369 hasConceptScore W4232199369C166950319 @default.
- W4232199369 hasConceptScore W4232199369C184720557 @default.
- W4232199369 hasConceptScore W4232199369C184779094 @default.
- W4232199369 hasConceptScore W4232199369C185592680 @default.
- W4232199369 hasConceptScore W4232199369C186370098 @default.
- W4232199369 hasConceptScore W4232199369C22499117 @default.
- W4232199369 hasConceptScore W4232199369C22994065 @default.
- W4232199369 hasConceptScore W4232199369C32909587 @default.
- W4232199369 hasConceptScore W4232199369C33923547 @default.
- W4232199369 hasConceptScore W4232199369C52765159 @default.
- W4232199369 hasConceptScore W4232199369C62520636 @default.
- W4232199369 hasConceptScore W4232199369C63385615 @default.
- W4232199369 hasConceptScore W4232199369C75079739 @default.
- W4232199369 hasConceptScore W4232199369C84114770 @default.
- W4232199369 hasConceptScore W4232199369C93275456 @default.
- W4232199369 hasConceptScore W4232199369C93282013 @default.
- W4232199369 hasConceptScore W4232199369C98576551 @default.
- W4232199369 hasLocation W42321993691 @default.
- W4232199369 hasLocation W42321993692 @default.
- W4232199369 hasOpenAccess W4232199369 @default.
- W4232199369 hasPrimaryLocation W42321993691 @default.
- W4232199369 hasRelatedWork W1593226851 @default.
- W4232199369 hasRelatedWork W2016365104 @default.
- W4232199369 hasRelatedWork W2068746959 @default.
- W4232199369 hasRelatedWork W2790202950 @default.
- W4232199369 hasRelatedWork W3136367360 @default.
- W4232199369 hasRelatedWork W4224005762 @default.
- W4232199369 hasRelatedWork W4229979483 @default.
- W4232199369 hasRelatedWork W4232199369 @default.
- W4232199369 hasRelatedWork W4255936077 @default.
- W4232199369 hasRelatedWork W4280531871 @default.
- W4232199369 isParatext "false" @default.
- W4232199369 isRetracted "false" @default.
- W4232199369 workType "article" @default.