Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Dawn M, Shaw"'
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 960:63-72
In this paper, the polarizable continuum model (PCM) is used to investigate the effect of solvent on the geometry, vibrational frequencies, IR intensities, Raman scattering activities, solvation free energies and the dipole moment of sulfanilamide. H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b88e334b350e2f66a378257906818851
https://doi.org/10.1016/j.theochem.2010.08.027
https://doi.org/10.1016/j.theochem.2010.08.027
Autor:
Yue, Meng, Peter J, Eng, John S, Tse, Dawn M, Shaw, Michael Y, Hu, Jinfu, Shu, Stephen A, Gramsch, Chi-chang, Kao, Chichang, Kao, Russell J, Hemley, Ho-Kwang, Mao
Publikováno v:
Proceedings of the National Academy of Sciences. 105:11640-11644
The detailing of the intermolecular interactions in dense solid oxygen is essential for an understanding of the rich polymorphism and remarkable properties of this element at high pressure. Synchrotron inelastic x-ray scattering measurements of oxyge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48a513898dffa9282a5c6f29a8a53f2c
https://doi.org/10.1073/pnas.0805601105
https://doi.org/10.1073/pnas.0805601105
Autor:
Dawn M. Shaw, John S. Tse
Publikováno v:
American Mineralogist. 92:1593-1600
The vibrational spectra of H-substituted forsterite (MgSiO 4 H 2 ) in which the Mg 2+ at the M1 or M2 site is replaced by two H ions have been investigated by first-principles molecular dynamics calculations. Infrared spectra have been obtained and a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4ccf042b0c7ff121be359eca85896e3
https://doi.org/10.2138/am.2007.2433
https://doi.org/10.2138/am.2007.2433
Publikováno v:
Canadian Journal of Chemistry. 85:837-842
The X-ray absorption (XAS) and powder X-ray diffraction (XRD) spectra for the intermediate structures along uniaxial c-axis compression of hexagonal graphite are studied with the first-principles pseudopotential plane wave method. Comparison with exp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6de07753e52c4cd8290e39f9dd32024
https://doi.org/10.1139/v07-102
https://doi.org/10.1139/v07-102
LINEAR SCALING FOR DENSITY FUNCTIONAL CALCULATIONS ON LARGE MOLECULES WITH THE DEFT SOFTWARE PACKAGE
Autor:
Dawn M. Shaw, Alain St-Amant
Publikováno v:
Journal of Theoretical and Computational Chemistry. :419-442
The new methods implemented within the DeFT density functional software package are outlined. Where appropriate, they are benchmarked against the conventional methods, which are prohibitively expensive for large systems due to their poor scaling with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2d5de043583eb47b3528ef6ebd8d04f
https://doi.org/10.1142/s0219633604001148
https://doi.org/10.1142/s0219633604001148
Publikováno v:
The journal of physical chemistry. A. 115(10)
The mechanism for the deamination of guanine with H(2)O, OH(-), H(2)O/OH(-) and for GuaH(+) with H(2)O has been investigated using ab initio calculations. Optimized geometries of the reactants, transition states, intermediates, and products were dete
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a29a200e151fa63f3d0119126edbb32
https://pubmed.ncbi.nlm.nih.gov/21338176
https://pubmed.ncbi.nlm.nih.gov/21338176
Autor:
György Vankó, John S. Tse, Giulio Monaco, Dennis D. Klug, Serguei Patchkovskii, Michael Krisch, Dawn M. Shaw
Publikováno v:
Physical Review Letters. 100
Oxygen K-edge x-ray absorption spectra of high-density amorphous (HDA) ice, low-density amorphous ice Ic, ice Ih, normal and deuterated liquid water were measured with the synchrotron x-ray Raman scattering method under almost identical experimental
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e10402dc98147fa173c1cd12d89065c
https://doi.org/10.1103/physrevlett.100.095502
https://doi.org/10.1103/physrevlett.100.095502
Autor:
Dawn M. Shaw, John S. Tse
Publikováno v:
Journal of Physics: Condensed Matter. 19:425211
The x-ray absorption spectra (XAS) of high pressure ices II, VIII, and IX have been computed with the Car–Parrinello plane wave pseudopotential method. XAS for the intermediate structures obtained from uniaxial compression of hexagonal graphite alo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28ee87c6264ebf15dcc970ed24ab2b3f
https://doi.org/10.1088/0953-8984/19/42/425211
https://doi.org/10.1088/0953-8984/19/42/425211