Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Zachary R, Lee"'
Publikováno v:
The Journal of Physical Chemistry A. 126:7695-7708
Dinuclear perchlorate complexes of uranium, neptunium, and plutonium were characterized by reactivity and DFT, with results revealing structures containing pentavalent, hexavalent, and heptavalent actinyls, and actinyl-actinyl interactions (AAIs). El
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4f52a2632a481de0722854556adc641
https://doi.org/10.1021/acs.jpca.2c06121
https://doi.org/10.1021/acs.jpca.2c06121
Publikováno v:
The Journal of Physical Chemistry A. 125:9802-9818
An extensive correlated molecular orbital theory study of the reactions of CO2 with a range of substituted amines and H2O in the gas phase and aqueous solution was performed at the G3(MP2) level with a self-consistent reaction field approach. The G3(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::584705f7ce9588686a8a0b8b9f2fafec
https://doi.org/10.1021/acs.jpca.1c05950
https://doi.org/10.1021/acs.jpca.1c05950
Autor:
Zachary R. Lee, Caitlin A. Hanson, Caris M. Smith, Tina M. Nenoff, Susan E. Henkelis, Jessica M. Rimsza, David A. Dixon, Dayton J. Vogel
Publikováno v:
The Journal of Physical Chemistry C. 124:26801-26813
Eu-DOBDC metal–organic frameworks (MOFs) have demonstrated capabilities in the adsorption of acid gases, indicating that other rare earth (RE)-DOBDC MOFs are promising candidates for similar applic...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09c6013c3876c848f28a6a93b25fd567
https://doi.org/10.1021/acs.jpcc.0c08282
https://doi.org/10.1021/acs.jpcc.0c08282
Publikováno v:
ACS Catalysis. 10:13918-13931
Electronic structure calculations at the density functional theory/B3LYP level (selectively benchmarked by CCSD(T)) were performed on neutral and protonated monomer and dimer clusters of vanadium o...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bc6bed2d43081c49c98d864025c85d8
https://doi.org/10.1021/acscatal.0c03693
https://doi.org/10.1021/acscatal.0c03693
Publikováno v:
The Journal of Physical Chemistry A. 124:9222-9236
The addition of NO2 to Group IV (MO2)n and Group VI (MO3)n (n = 1-3) nanoclusters was studied using both density functional theory (DFT) and coupled cluster theory (CCSD(T)). The structures and overall binding energetics were predicted for Lewis acid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::694796cb4a1ad276342c529f86bc3279
https://doi.org/10.1021/acs.jpca.0c06760
https://doi.org/10.1021/acs.jpca.0c06760
Publikováno v:
The journal of physical chemistry. A. 125(45)
An extensive correlated molecular orbital theory study of the reactions of CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::264e06f8fddbae08b8c3fa4311ffba93
https://pubmed.ncbi.nlm.nih.gov/34748350
https://pubmed.ncbi.nlm.nih.gov/34748350
Publikováno v:
The journal of physical chemistry. A. 124(44)
The addition of NO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8e4c62c3017ceccca18295dfb322e606
https://pubmed.ncbi.nlm.nih.gov/33086016
https://pubmed.ncbi.nlm.nih.gov/33086016
Autor:
David A. Dixon, David S. Sholl, Luis A. Flores, Ryan P. Lively, Yang Liu, Guanghui Zhu, Zachary R. Lee, Christopher W. Jones
Publikováno v:
Chemistry of Materials. 30:262-272
Syntheses of porous organic cages (POCs) represent an important synthetic puzzle in dynamic covalent chemistry-based self-sorting. Improved understanding of the formation mechanisms of POCs can lead to control and rational design of cages with desire
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c2b686a2b1b6db82df1e96a484dbe130
https://doi.org/10.1021/acs.chemmater.7b04323
https://doi.org/10.1021/acs.chemmater.7b04323
Publikováno v:
The journal of physical chemistry. A. 123(46)
We have performed an extensive computational investigation of the potential energy surfaces for the reactions of SO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c6c0c5fe94c7070d55078014eb345615
https://pubmed.ncbi.nlm.nih.gov/31618023
https://pubmed.ncbi.nlm.nih.gov/31618023