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On-Top Ratio for Atoms and Molecules.
J Phys Chem A. 2019 Sep 26;123(38):8294-8304. doi: 10.1021/acs.jpca.9b04259. Epub 2019 Sep 12.
J Phys Chem A. 2019.
PMID: 31436419
The on-top ratio, R, is the ratio of the on-top pair density to the square of half the total density. ...We show for several diatomic molecules and for ethylene that the partial derivative of R is a useful indicator of covalent-bond breaking. R also presents …
The on-top ratio, R, is the ratio of the on-top pair density to the square of half the total density. ...We show for several diatomic …
Efficient solar-to-fuels production from a hybrid microbial-water-splitting catalyst system.
Torella JP, Gagliardi CJ, Chen JS, Bediako DK, Colón B, Way JC, Silver PA, Nocera DG.
Torella JP, et al.
Proc Natl Acad Sci U S A. 2015 Feb 24;112(8):2337-42. doi: 10.1073/pnas.1424872112. Epub 2015 Feb 9.
Proc Natl Acad Sci U S A. 2015.
PMID: 25675518
Free PMC article.
In this integrated setup, equivalent solar-to-biomass yields of up to 3.2% of the thermodynamic maximum exceed that of most terrestrial plants. Moreover, engineering of R. eutropha enabled production of the fusel alcohol isopropanol at up to 216 mg/L, the highest bioelectr …
In this integrated setup, equivalent solar-to-biomass yields of up to 3.2% of the thermodynamic maximum exceed that of most terrestrial plan …
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A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine.
Scott T, Nieman R, Luxon A, Zhang B, Lischka H, Gagliardi L, Parish CA.
Scott T, et al.
J Phys Chem A. 2019 Mar 14;123(10):2049-2057. doi: 10.1021/acs.jpca.8b12440. Epub 2019 Mar 4.
J Phys Chem A. 2019.
PMID: 30779575
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Infrared spectra of ThH2, ThH4, and the hydride bridging ThH4(H2)x (x = 1-4) complexes in solid neon and hydrogen.
Wang X, Andrews L, Gagliardi L.
Wang X, et al.
J Phys Chem A. 2008 Feb 28;112(8):1754-61. doi: 10.1021/jp710326k. Epub 2008 Feb 6.
J Phys Chem A. 2008.
PMID: 18251527
This bridge-bonded dihydrogen complex structure is different from that recently computed for tungsten and uranium hydride super dihydrogen complexes but is similar to that recently called the "dihydrogen bond" (Crabtree, R. H. Science 1998, 282, 2000). Natural electron con …
This bridge-bonded dihydrogen complex structure is different from that recently computed for tungsten and uranium hydride super dihydrogen c …
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