Zobrazeno 1 - 10
of 91
pro vyhledávání: '"Donald B DuPré"'
Autor:
Donald B. DuPré, Lucius E. Johnson
Publikováno v:
The Journal of Physical Chemistry A. 113:8647-8653
Tuning of the ligand properties of a series of N-heterocyclic carbenes has previously been achieved through the variation of substituents at the ring boron sites. Analysis of the topology of the electron density using the quantum theory of atoms in m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83335982b60a73a4d25e059a194575a9
https://doi.org/10.1021/jp901533g
https://doi.org/10.1021/jp901533g
Autor:
Donald B. DuPré
Publikováno v:
The Journal of Physical Chemistry A. 113:1559-1563
Analysis of the topology and delocalization of the electron density with the quantum theory of atoms in molecules (QTAIM) shows that the Cr(2) dimer when supported by two diazadiene ligands has a degree of bonding of 3.6--slightly less than that of a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81076dd312233e806d039b4e90733b15
https://doi.org/10.1021/jp808758h
https://doi.org/10.1021/jp808758h
Autor:
Lucius E. Johnson, Donald B. DuPré
Publikováno v:
The Journal of Physical Chemistry A. 111:11066-11073
Analysis of the topology of the electron density of bis(dimethylamino)cyclopropenylidene as a model of the recently synthesized, stable bis(diisopropylamino)cyclopropenylidene with the quantum theory of atoms in molecules is used to investigate the s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ad146e6ef9c6ae7d056bcffc8e25884
https://doi.org/10.1021/jp0717894
https://doi.org/10.1021/jp0717894
Autor:
Donald B. DuPré
Publikováno v:
The Journal of Physical Chemistry A. 107:10142-10148
Analysis using the theory of atoms in molecules and natural bond orbital theory of the fully optimized structure of the inside-protonated form of 1,6-diazabicyclo[4.4.4]tetradecane reveals that the encapsulated proton is engaged in a short-strong tho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::33d0d6824f1fbefd5c721a8e99863ce2
https://doi.org/10.1021/jp035476u
https://doi.org/10.1021/jp035476u
Autor:
J. van Marle, Douglas Borchman, Daxin Tang, Gijs F.J.M. Vrensen, Arne K. Schwarz, Donald B. DuPré, Marta C. Yappert
Publikováno v:
Experimental Eye Research. 76:605-612
In passing through the lens, light crosses thousands of cell membranes. To explore the possible contribution of lipids to the scattering properties of the lens, we have carried out in vitro studies with lipids extracted from human lenses 1 – 90 yea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e23a0799bb8dfd5be5ca203cba84ae6
https://doi.org/10.1016/s0014-4835(03)00026-5
https://doi.org/10.1016/s0014-4835(03)00026-5
Publikováno v:
The Journal of Physical Chemistry A. 106:10691-10699
A recent high-level ab initio study (J. Phys. Chem. A 2002, 106, 567) analyzed the formation of cooperative πH- and σH-bonding motifs in MP2/6-311++G(2d,2p)-optimized complexes of either one or two water molecules with ethene, propene, or allyl alc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15c0b03a29e955e47f7cf3f2d327e1cc
https://doi.org/10.1021/jp0264580
https://doi.org/10.1021/jp0264580
Publikováno v:
Biophysical Journal. 82(6):3096-3104
The changes induced by Ca(2+) on human lens sphingolipids, sphingomyelin (SM), and dihydrosphingomyelin were investigated by infrared spectroscopy. Ca(2+)-concentration-dependent studies of the head group region revealed that, for both sphingolipids,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64d4114a15944d83bc28e26b4538eae1
Publikováno v:
The Journal of Physical Chemistry A. 106:668-679
Equilibrium structures of monomers and dimers of 2-aminoethanol (AE) exhibiting different intramolecular and intermolecular hydrogen bonds between the OH and NH2 groups were optimized and analyzed in theoretical density functional B3LYP/6-311++G(2d,2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4b635fbc8bf9aef9a971b6883f8df88
https://doi.org/10.1021/jp013211e
https://doi.org/10.1021/jp013211e
Autor:
M. Cecilia Yappert, Donald B. DuPré
Publikováno v:
The Journal of Physical Chemistry A. 106:567-574
πH-bonded complexes of water and the water dimer with ethene, propene, trans-2-butene, and allyl alcohol were examined in structures calculated ab initio at MP2/6-311++G(2d,2p). Cooperative enhancement of πH and aH bonds is observed in the presence
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4e1fc32e6bab7d138507fa578b6a460
https://doi.org/10.1021/jp013556x
https://doi.org/10.1021/jp013556x
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 544:91-109
Natural bond orbital (NBO) theory has been applied to analyze stereoelectronic preferences of the gg, tg and tt stationary states and two connecting transition states of the dimethylphosphate (DMP−) anion. In going from the compact gg to the extend
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bde7cf3c4f9c4e59de696652e5465fb3
https://doi.org/10.1016/s0166-1280(01)00389-x
https://doi.org/10.1016/s0166-1280(01)00389-x