Zobrazeno 1 - 10
of 81
pro vyhledávání: '"W. Robert Carper"'
Publikováno v:
The Journal of Physical Chemistry B. 116:5559-5567
Raman spectra of high temperature carbonate melts are correlated with carbonate species modeled at 923 K using B3LYP/(6-311+G(2d,p)) density functional calculations. Species that are theoretically stable at 923 K include O(2-), O(2)(-), O(2)(2-), CO(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::249d47685f99ac88f6a6d19f0b4a98fb
https://doi.org/10.1021/jp3016694
https://doi.org/10.1021/jp3016694
Publikováno v:
Tribology Letters. 43:163-168
The interactions between the selected ionic liquids (ILs) and aluminum oxide surfaces are modeled in this report using theoretical methods. A wide range of ILs and their interactions with an aluminum oxide surface are modeled using the PM5 semi-empir
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::daf72eb23aac14c71db688dd9793d76b
https://doi.org/10.1007/s11249-011-9795-5
https://doi.org/10.1007/s11249-011-9795-5
Publikováno v:
Structural Chemistry. 21:291-297
Catalyst-Enhanced Molten Salt Oxidation (CEMSO) is our improvement of the earlier process, Molten Salt Oxidation (MSO), originally employed for the destruction of hazardous materials by high temperature oxidation in a carbonate melt. MSO was abandone
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe69ce298d500fb6599500f85ab15967
https://doi.org/10.1007/s11224-009-9530-0
https://doi.org/10.1007/s11224-009-9530-0
Publikováno v:
Tribology Letters. 36:147-156
The interactions between selected ionic liquids and modified silicon surfaces are modeled in this article using semi-empirical methods. The modeled ionic liquids include a series of ionic liquids consisting of imidazolium derivatives with Cl− as th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c888bb9cbfa181ac59859d96bb2d0618
https://doi.org/10.1007/s11249-009-9469-8
https://doi.org/10.1007/s11249-009-9469-8
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 822:1-7
The interactions between selected ionic liquids and either an aluminum oxide or a silicon nitride surface are modeled in this report using semi-empirical methods. The ionic liquids include a series of seven cationic imidazolium derivatives with PF 6
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6fc2e25d44026e1952b786b8a0b2d6e
https://doi.org/10.1016/j.theochem.2007.07.010
https://doi.org/10.1016/j.theochem.2007.07.010
Autor:
Phillip G. Wahlbeck, W. Robert Carper
Publikováno v:
Chemical Engineering Communications. 194:1160-1168
The 13C NMR analysis of relaxation data from viscous solutions requires the application of complex mathematical functions. These equations can be combined and solved exactly using a series of iterative algorithms. Correct analysis of typical relaxati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7dfe8c9757d0ecc4754ffc64bf04e33b
https://doi.org/10.1080/00986440701293371
https://doi.org/10.1080/00986440701293371
Publikováno v:
Journal of Molecular Liquids. 124:84-95
The Raman and infrared spectra of a series of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids ([C2-4MIM][BF4]) are reported and analyzed using Density Functional Theory (DFT) and RHF methods at the 6-311+G(2d,p) computational level. The B
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f4060caa64e26e6f4bf5dbef908c82e
https://doi.org/10.1016/j.molliq.2005.08.004
https://doi.org/10.1016/j.molliq.2005.08.004
Publikováno v:
The Journal of Physical Chemistry A. 110:868-874
A new method of obtaining molecular reorientational dynamics from 13C spin−lattice relaxation data of aromatic carbons in viscous solutions is applied to 13C relaxation data of both the cation and anion in the ionic liquid, 1-ethyl-3-methylimidazol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2dd41fb59a2b45e9aa342181ffddc38e
https://doi.org/10.1021/jp056045+
https://doi.org/10.1021/jp056045+
Autor:
Dirk Mertens, Jürgen H. Antony, Phillip G. Wahlbeck, Peter Wasserscheid, Andreas Dölle, W. Robert Carper
Publikováno v:
The Journal of Physical Chemistry A. 109:6676-6682
A new method of obtaining molecular reorientational dynamics from 13C spin-lattice relaxation data of aromatic carbons in viscous solutions is applied to 13C relaxation data of the ionic liquid, 1-methyl-3-nonylimidazolium hexafluorophosphate ([MNIM]
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16a2d0bdbe32b8a1b59cce0e1c8cf2db
https://doi.org/10.1021/jp0518005
https://doi.org/10.1021/jp0518005
Autor:
Dennis H. Burns, W. Robert Carper
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 711:149-157
Semi-empirical methods (AM1, PM3 and PM5) are used to determine the enthalpies, entropies and free energies of a solvated Cl − ion. The Cl − ion is solvated with from 1 to 12 H 2 O or MeOH molecules and thermodynamics of the H 2 O or MeOH cluster
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f54344f4f63fa476dc0301a66790d44
https://doi.org/10.1016/j.theochem.2004.09.025
https://doi.org/10.1016/j.theochem.2004.09.025