Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Natalie Orms"'
Publikováno v:
Journal of Chemical Theory and Computation. 14:638-648
Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ba0bea297754b72fadd31cbeefe8196
https://doi.org/10.1021/acs.jctc.7b01012
https://doi.org/10.1021/acs.jctc.7b01012
Publikováno v:
The Journal of Physical Chemistry A. 122:420-430
The Bergman cyclization is an important reaction in which an enediyne cyclizes to produce a highly reactive diradical species, p-benzyne. Enediyne motifs are found in natural antitumor antibiotic compounds, such as calicheammicin and dynemicin. Under
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43e22b0f7a8e79ecfee3b8b46008d579
https://doi.org/10.1021/acs.jpca.7b10576
https://doi.org/10.1021/acs.jpca.7b10576
Autor:
Natalie Orms, Anna I. Krylov
Publikováno v:
The Journal of Physical Chemistry A. 122:3653-3664
The experimental photoelectron spectra of di- and triatomic copper oxide anions have been reported previously. We present an analysis of the experimental spectra of the CuO–, Cu2O–, and CuO2– anions using equation-of-motion coupled-cluster (EOM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8abd578c5cee053e932175a9f53daf9c
https://doi.org/10.1021/acs.jpca.7b10620
https://doi.org/10.1021/acs.jpca.7b10620
Autor:
Anna I. Krylov, Natalie Orms
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(19)
Molecular magnets, defined here as organic polyradicals, can be used as building blocks in the fabrication of novel and structurally diverse magnetic light-weight materials. We present a theoretical investigation of the lowest spin states of several
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e4f34e19d1768971c065ef3426a2869
https://pubmed.ncbi.nlm.nih.gov/29376159
https://pubmed.ncbi.nlm.nih.gov/29376159
Autor:
Natalie, Orms, Anna I, Krylov
Publikováno v:
The journal of physical chemistry. A. 122(14)
The experimental photoelectron spectra of di- and triatomic copper oxide anions have been reported previously. We present an analysis of the experimental spectra of the CuO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::593498bf9df655b6690963065548eae0
https://pubmed.ncbi.nlm.nih.gov/29251931
https://pubmed.ncbi.nlm.nih.gov/29251931
Publikováno v:
Journal of Computational Chemistry. 36:273-284
New algorithms for iterative diagonalization procedures that solve for a small set of eigen-states of a large matrix are described. The performance of the algorithms is illustrated by calculations of low and high-lying ionized and electronically exci
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dfa977d7e800c5382871faf3e58623f9
https://doi.org/10.1002/jcc.23800
https://doi.org/10.1002/jcc.23800
Publikováno v:
The Journal of Physical Chemistry A. 117:6789-6797
Water plays a central role in chemistry and biology by mediating the interactions between molecules, altering energy levels of solvated species, modifying potential energy profiles along reaction coordinates, and facilitating efficient proton transpo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68a41ebd0fd172a4ea2d82f27009bea9
https://doi.org/10.1021/jp406029p
https://doi.org/10.1021/jp406029p