Matches in SemOpenAlex for { <https://semopenalex.org/work/W2059283553> ?p ?o ?g. }
- W2059283553 abstract "Fixed-node diffusion Monte Carlo (FNDMC) is used to simulate the x-ray absorption spectrum of a gas-phase pyrrole molecule at the nitrogen K-edge. Trial wave functions for core-excited states are constructed from ground-state Kohn-Sham determinants substituted with singly occupied natural orbitals from configuration interaction with single excitations calculations of the five lowest valence-excited triplet states. The FNDMC ionization potential (IP) is found to lie within 0.3 eV of the experimental value of 406.1 ± 0.1 eV. The transition energies to anti-bonding virtual orbitals match the experimental spectrum after alignment of IP values and agree with the existing assignments." @default.
- W2059283553 created "2016-06-24" @default.
- W2059283553 creator A5020057448 @default.
- W2059283553 creator A5055945855 @default.
- W2059283553 creator A5090730388 @default.
- W2059283553 date "2012-04-09" @default.
- W2059283553 modified "2023-10-16" @default.
- W2059283553 title "Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge" @default.
- W2059283553 cites W1965942972 @default.
- W2059283553 cites W1972356485 @default.
- W2059283553 cites W1975123852 @default.
- W2059283553 cites W1977335201 @default.
- W2059283553 cites W1979278297 @default.
- W2059283553 cites W1982356449 @default.
- W2059283553 cites W1982576968 @default.
- W2059283553 cites W1983373666 @default.
- W2059283553 cites W1984821108 @default.
- W2059283553 cites W1987705698 @default.
- W2059283553 cites W1989036387 @default.
- W2059283553 cites W1989363494 @default.
- W2059283553 cites W1995290139 @default.
- W2059283553 cites W1997056905 @default.
- W2059283553 cites W1998807253 @default.
- W2059283553 cites W2000167024 @default.
- W2059283553 cites W2005633276 @default.
- W2059283553 cites W2006947798 @default.
- W2059283553 cites W2007893417 @default.
- W2059283553 cites W2011739987 @default.
- W2059283553 cites W2016853087 @default.
- W2059283553 cites W2022950330 @default.
- W2059283553 cites W2031685632 @default.
- W2059283553 cites W2036799543 @default.
- W2059283553 cites W2037211266 @default.
- W2059283553 cites W2054116661 @default.
- W2059283553 cites W2056760934 @default.
- W2059283553 cites W2058630406 @default.
- W2059283553 cites W2062340785 @default.
- W2059283553 cites W2062750963 @default.
- W2059283553 cites W2068852065 @default.
- W2059283553 cites W2073578694 @default.
- W2059283553 cites W2073976191 @default.
- W2059283553 cites W2076055268 @default.
- W2059283553 cites W2077624619 @default.
- W2059283553 cites W2077635401 @default.
- W2059283553 cites W2077770957 @default.
- W2059283553 cites W2089095514 @default.
- W2059283553 cites W2089872624 @default.
- W2059283553 cites W2090023232 @default.
- W2059283553 cites W2092950113 @default.
- W2059283553 cites W2110026432 @default.
- W2059283553 cites W2130891310 @default.
- W2059283553 cites W2143981217 @default.
- W2059283553 cites W3098428593 @default.
- W2059283553 cites W3105399977 @default.
- W2059283553 doi "https://doi.org/10.1063/1.3700803" @default.
- W2059283553 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22502512" @default.
- W2059283553 hasPublicationYear "2012" @default.
- W2059283553 type Work @default.
- W2059283553 sameAs 2059283553 @default.
- W2059283553 citedByCount "1" @default.
- W2059283553 countsByYear W20592835532023 @default.
- W2059283553 crossrefType "journal-article" @default.
- W2059283553 hasAuthorship W2059283553A5020057448 @default.
- W2059283553 hasAuthorship W2059283553A5055945855 @default.
- W2059283553 hasAuthorship W2059283553A5090730388 @default.
- W2059283553 hasBestOaLocation W20592835531 @default.
- W2059283553 hasConcept C105795698 @default.
- W2059283553 hasConcept C119824511 @default.
- W2059283553 hasConcept C121332964 @default.
- W2059283553 hasConcept C145148216 @default.
- W2059283553 hasConcept C147120987 @default.
- W2059283553 hasConcept C16016025 @default.
- W2059283553 hasConcept C168900304 @default.
- W2059283553 hasConcept C178790620 @default.
- W2059283553 hasConcept C181500209 @default.
- W2059283553 hasConcept C184779094 @default.
- W2059283553 hasConcept C185592680 @default.
- W2059283553 hasConcept C189394030 @default.
- W2059283553 hasConcept C19499675 @default.
- W2059283553 hasConcept C198291218 @default.
- W2059283553 hasConcept C2777529809 @default.
- W2059283553 hasConcept C33923547 @default.
- W2059283553 hasConcept C41999313 @default.
- W2059283553 hasConcept C62520636 @default.
- W2059283553 hasConceptScore W2059283553C105795698 @default.
- W2059283553 hasConceptScore W2059283553C119824511 @default.
- W2059283553 hasConceptScore W2059283553C121332964 @default.
- W2059283553 hasConceptScore W2059283553C145148216 @default.
- W2059283553 hasConceptScore W2059283553C147120987 @default.
- W2059283553 hasConceptScore W2059283553C16016025 @default.
- W2059283553 hasConceptScore W2059283553C168900304 @default.
- W2059283553 hasConceptScore W2059283553C178790620 @default.
- W2059283553 hasConceptScore W2059283553C181500209 @default.
- W2059283553 hasConceptScore W2059283553C184779094 @default.
- W2059283553 hasConceptScore W2059283553C185592680 @default.
- W2059283553 hasConceptScore W2059283553C189394030 @default.
- W2059283553 hasConceptScore W2059283553C19499675 @default.
- W2059283553 hasConceptScore W2059283553C198291218 @default.
- W2059283553 hasConceptScore W2059283553C2777529809 @default.
- W2059283553 hasConceptScore W2059283553C33923547 @default.