FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3136367360> ?p ?o ?g. }

• W3136367360 endingPage "4995" @default.
• W3136367360 startingPage "4981" @default.
• W3136367360 abstract "Based on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the noncovalent complexes in the S66 database, the fragment-based 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.
• W3136367360 created "2021-03-29" @default.
• W3136367360 creator A5029429407 @default.
• W3136367360 creator A5040032745 @default.
• W3136367360 date "2021-07-19" @default.
• W3136367360 modified "2023-10-18" @default.
• W3136367360 title "A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy" @default.
• W3136367360 cites W1585091301 @default.
• W3136367360 cites W1672666614 @default.
• W3136367360 cites W1963495301 @default.
• W3136367360 cites W1964367041 @default.
• W3136367360 cites W1975413270 @default.
• W3136367360 cites W1975845692 @default.
• W3136367360 cites W1987981639 @default.
• W3136367360 cites W1992531741 @default.
• W3136367360 cites W1995176305 @default.
• W3136367360 cites W1995745181 @default.
• W3136367360 cites W1997813693 @default.
• W3136367360 cites W2001676859 @default.
• W3136367360 cites W2004422340 @default.
• W3136367360 cites W2011301426 @default.
• W3136367360 cites W2018120102 @default.
• W3136367360 cites W2022950330 @default.
• W3136367360 cites W2026631002 @default.
• W3136367360 cites W2028117546 @default.
• W3136367360 cites W2030993261 @default.
• W3136367360 cites W2035687084 @default.
• W3136367360 cites W2050890227 @default.
• W3136367360 cites W2051381895 @default.
• W3136367360 cites W2057454882 @default.
• W3136367360 cites W2067174909 @default.
• W3136367360 cites W2070753604 @default.
• W3136367360 cites W2075093176 @default.
• W3136367360 cites W2079325065 @default.
• W3136367360 cites W2087984561 @default.
• W3136367360 cites W2090408044 @default.
• W3136367360 cites W2092157292 @default.
• W3136367360 cites W2092511209 @default.
• W3136367360 cites W2096747776 @default.
• W3136367360 cites W2101938740 @default.
• W3136367360 cites W2103325328 @default.
• W3136367360 cites W2129703580 @default.
• W3136367360 cites W2145065557 @default.
• W3136367360 cites W2147993766 @default.
• W3136367360 cites W2161735080 @default.
• W3136367360 cites W2167599646 @default.
• W3136367360 cites W2316725491 @default.
• W3136367360 cites W2322333511 @default.
• W3136367360 cites W2324507415 @default.
• W3136367360 cites W2359721769 @default.
• W3136367360 cites W2533065494 @default.
• W3136367360 cites W2549829487 @default.
• W3136367360 cites W2550999879 @default.
• W3136367360 cites W2591744033 @default.
• W3136367360 cites W2729691845 @default.
• W3136367360 cites W2741924787 @default.
• W3136367360 cites W2792324132 @default.
• W3136367360 cites W2893459540 @default.
• W3136367360 cites W2902788714 @default.
• W3136367360 cites W2947610488 @default.
• W3136367360 cites W2964624843 @default.
• W3136367360 cites W2990537375 @default.
• W3136367360 cites W3047529294 @default.
• W3136367360 cites W4205576568 @default.
• W3136367360 cites W4211231377 @default.
• W3136367360 doi "https://doi.org/10.1021/acs.jctc.1c00263" @default.
• W3136367360 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34279923" @default.
• W3136367360 hasPublicationYear "2021" @default.
• W3136367360 type Work @default.
• W3136367360 sameAs 3136367360 @default.
• W3136367360 citedByCount "7" @default.
• W3136367360 countsByYear W31363673602022 @default.
• W3136367360 countsByYear W31363673602023 @default.
• W3136367360 crossrefType "journal-article" @default.
• W3136367360 hasAuthorship W3136367360A5029429407 @default.
• W3136367360 hasAuthorship W3136367360A5040032745 @default.
• W3136367360 hasBestOaLocation W31363673602 @default.
• W3136367360 hasConcept C114614502 @default.
• W3136367360 hasConcept C117626034 @default.
• W3136367360 hasConcept C121332964 @default.
• W3136367360 hasConcept C159467904 @default.
• W3136367360 hasConcept C166950319 @default.
• W3136367360 hasConcept C184720557 @default.
• W3136367360 hasConcept C184779094 @default.
• W3136367360 hasConcept C185592680 @default.
• W3136367360 hasConcept C186370098 @default.
• W3136367360 hasConcept C22499117 @default.
• W3136367360 hasConcept C22994065 @default.
• W3136367360 hasConcept C32909587 @default.
• W3136367360 hasConcept C33923547 @default.
• W3136367360 hasConcept C52765159 @default.
• W3136367360 hasConcept C62520636 @default.
• W3136367360 hasConcept C75079739 @default.
• W3136367360 hasConcept C84114770 @default.
• W3136367360 hasConcept C93275456 @default.
• W3136367360 hasConcept C93282013 @default.
• W3136367360 hasConcept C98576551 @default.
• W3136367360 hasConceptScore W3136367360C114614502 @default.

• next