Zobrazeno 1 - 10
of 99
pro vyhledávání: '"Robert G. A. R. Maclagan"'
Autor:
Daniel B. Milligan, John D.C. Gray, Vaughan S. Langford, Robert G. A. R. Maclagan, Murray J. McEwan
Publikováno v:
International Journal of Mass Spectrometry. 377:490-495
The ion-molecule chemistry of the three common reagent ions used in selected ion flow tube mass spectrometry (SIFT-MS), H 3 O + , NO + and O 2 + , has been extended to include reactions with seven nitrosamines. Theoretical calculations enabled the di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ed15e846b5988d79360cbeb52aedd0f
https://doi.org/10.1016/j.ijms.2014.04.001
https://doi.org/10.1016/j.ijms.2014.04.001
Publikováno v:
The Journal of Physical Chemistry A. 119:127-139
Calculated proton affinities, polarizabilities, and some ionization energies and atomic and ring NBO charges are reported for 31 polycyclic aromatic nitrogen heterocyclics (PANHs) with 1-5 rings, calculated on the on the M06-2X/6-311+g**//B3LYP/6-31g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4afa05d0a57d21e07c73f50978881c4a
https://doi.org/10.1021/jp5069939
https://doi.org/10.1021/jp5069939
Publikováno v:
Current Analytical Chemistry. 9:558-564
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cae3014a298563d93b198b424e423281
https://doi.org/10.2174/15734110113099990020
https://doi.org/10.2174/15734110113099990020
Publikováno v:
ChemPhysChem. 13:3271-3274
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab7d9d31ae78e7e39761ea46b07e0011
https://doi.org/10.1002/cphc.201200402
https://doi.org/10.1002/cphc.201200402
Publikováno v:
The Journal of Physical Chemistry A. 115:10655-10663
Since the pioneering work on the theoretical description of Mössbauer quadrupole line intensities for a single-crystal to elucidate information on the electric-field-gradient (EFG) tensor, ferrous chloride tetrahydrate, FeCl(2)·4H(2)O, has represen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a16c4e00c5c47afeb7f2b320216e8cb
https://doi.org/10.1021/jp206218g
https://doi.org/10.1021/jp206218g
Publikováno v:
Journal of Physics and Chemistry of Solids. 71:1746-1753
This paper outlines the discovery of a newly characterised isomorph of ferrous chloride tetrahydrate, Fe(H2O)6·FeCl4(H2O)2, which was initially identified by X-ray crystallography and confirmed by Mossbauer spectroscopy. The X-ray analysis identifie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b1a808bb00943f693b635f107ee3397
https://doi.org/10.1016/j.jpcs.2010.09.009
https://doi.org/10.1016/j.jpcs.2010.09.009
Autor:
Vaughan S. Langford, Donald R. Hastie, Daniel B. Milligan, Robert G. A. R. Maclagan, John D.C. Gray, Murray J. McEwan
Publikováno v:
Rapid Communications in Mass Spectrometry. 24:343-348
The on-line detection of gaseous peroxyacetyl nitrate (PAN) using selected ion flow tube mass spectrometry (SIFT-MS) has been investigated using a synthetic sample of PAN in air at a humidity of approximately 30%. Using the H(3)O(+) reagent ion, sign
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a78f74a5c629ce142ab719d62352911a
https://doi.org/10.1002/rcm.4400
https://doi.org/10.1002/rcm.4400
Publikováno v:
Molecular Physics. 107:1123-1137
The reaction of atomic sodium with nitromethane, CH3NO2, was studied using the B3LYP//6-311++G(3df,3pd) level of theory to investigate the orientation dependence of the charge-transfer type reaction. Excellent agreement was found between ground state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9a5df457e18bba78d8269708ef19ebd
https://doi.org/10.1080/00268970902755017
https://doi.org/10.1080/00268970902755017
Autor:
Robert G. A. R. Maclagan
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 713:107-111
Calculations on OCCS and OCCS + are reported at the G1, G2, G2(MP2) and CCSD(T) levels of theory. Optimised geometric parameters, ionisation potentials, enthalpies of formation and dissociation energies have been calculated. The results are compared
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c2f995a6ded67bdc478a2712dc7d4a86
https://doi.org/10.1016/j.theochem.2004.09.051
https://doi.org/10.1016/j.theochem.2004.09.051
Autor:
Robert G. A. R. Maclagan, Michael Meot-Ner, Murray J. McEwan, Colin G. Freeman, Gregory J. Francis, Paul F. Wilson
Publikováno v:
The Journal of Physical Chemistry A. 108:7548-7553
Hydrogen transfer is a major channel in the ionized C2H2+/H2CO and H2CO+/C2H2 reaction systems, producing C2H4+ + CO. Similarly, H2 transfer from H2CO is observed in reactions of the ions C3H3+ (linear), CH3CCH+, H2CCCH2+, C3H5+, and HCCCCH+ with for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93ef22089964d63b0bb69698550bd29f
https://doi.org/10.1021/jp048128g
https://doi.org/10.1021/jp048128g