Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Douglas S. Burns"'
Autor:
Marshall G. Cory, Keith Runge, Douglas S. Burns, Kara Griffith, DeCarlos E. Taylor, John D. Hearn, Joseph L. Vasey, Michael V. Henley
Publikováno v:
The Journal of Physical Chemistry C. 117:2699-2708
A consistent embedding hierarchy is applied to the calculation of binding enthalpies for organophosphate molecules to a silica surface and compared to experiment. The interaction of four probe molecules, dimethyl methylphosphonate (DMMP), diisopropyl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dba05663dd075d2131cd8b97e3a30f5f
https://doi.org/10.1021/jp306713d
https://doi.org/10.1021/jp306713d
Autor:
William Moore, Douglas S. Burns, Shawn D. Rottmann, Angela B.L. Plitz, Floyd L. Wiseman, Veeradej Chynwat
Publikováno v:
Atmospheric Environment. 56:212-221
An atmospheric chemistry module was developed to predict the fate of environmentally hazardous compounds discharged into the atmosphere. The computationally efficient model captures the diurnal variation within the environment and in the degradation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::413d56ebacb37de971d747d5a9ba42a8
https://doi.org/10.1016/j.atmosenv.2012.03.067
https://doi.org/10.1016/j.atmosenv.2012.03.067
Autor:
Keith Runge, Douglas S. Burns, Marshall G. Cory, Joseph L. Vasey, John D. Hearn, DeCarlos E. Taylor, Michael V. Henley
Publikováno v:
The Journal of Physical Chemistry C. 115:24734-24742
A multiscale method for systematically generating predictive models for probe–surface interactions and its independent experimental verification is described. The interaction of three probe molecules (H2O, NH3, and NO) with silica was studied using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::26f68a0366d2d163dd33fc247fc85db4
https://doi.org/10.1021/jp205479v
https://doi.org/10.1021/jp205479v
Publikováno v:
International Journal for Ion Mobility Spectrometry. 13:73-82
Low level ab initio Quantum Chemistry (QC) is shown to be a promising technique for predicting the relative ordering of a wide variety of potential analyte, dopant, and interferent molecules, by their proton affinities (PA). Computed PAs, using a sin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c7f27881d053051cf793c1a3b9ae86c
https://doi.org/10.1007/s12127-010-0038-5
https://doi.org/10.1007/s12127-010-0038-5
Autor:
Russell S. Drago, Wm. Scott Kassel, and Steven K. Showalter, J. Michael McGilvray, Douglas S. Burns, Todd J. Lafrenz
Publikováno v:
The Journal of Physical Chemistry B. 101:7548-7555
This article confirms the physical significance of a new method for determining adsorption energy distributions in porous materials. The premise of the model is that an adsorption isotherm consists of several equilibrium processes corresponding to ad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::351936aa0c03f6c8ee86511f7760bb36
https://doi.org/10.1021/jp971490t
https://doi.org/10.1021/jp971490t
Publikováno v:
The Journal of Physical Chemistry. 100:1718-1724
Equilibria involving three probe gases adsorbed on two porous carbonaceous supports are measured at various temperatures. A novel analysis of the data is offered which uses multiple process equilibria to calculate adsorption equilibrium constants for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::522ba294406f8169543d93d3ce687162
https://doi.org/10.1021/jp9511616
https://doi.org/10.1021/jp9511616
Publikováno v:
Journal of the American Chemical Society. 117:6914-6920
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02b61d3827e9256a6f3caf7c8ca27494
https://doi.org/10.1021/ja00131a013
https://doi.org/10.1021/ja00131a013
Autor:
Joseph L. Vasey, Keith Runge, Douglas S. Burns, Steven W. Bunte, Marshall G. Cory, DeCarlos E. Taylor
Publikováno v:
The journal of physical chemistry. A. 115(10)
Rate constants for the reactions of OH radicals with dimethyl phosphonate [DMHP, (CH(3)O)(2)P(O)H] and dimethyl methylphosphonate [DMMP, (CH(3)O)(2)P(O)CH(3)] have been calculated by ab initio structural methods and semiclassical dynamics modeling an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82b5ae0d457ff9e65cc680ff5264918e
https://pubmed.ncbi.nlm.nih.gov/21338166
https://pubmed.ncbi.nlm.nih.gov/21338166
Publikováno v:
The Journal of Physical Chemistry. 97:9351-9355
Semiempirical INDO/S spectral calculations have been carried out for the all-trans carotenoids, 3,4,7,8-tetrahydrospheroidene, 3,4,5,6-tetrahydrospheroidene, and 3,4-dihydrospheroidene, as well as the all-trans and 15,15'-cis isomers of spheroidene.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c17492a94cce88302b22ba47d30c3b0d
https://doi.org/10.1021/j100139a016
https://doi.org/10.1021/j100139a016
Publikováno v:
Journal of the American Chemical Society. 115:7645-7652
Photophysical and photochemical properties of 1-phenylpyrazole and 3-,4-, and 5-methyl-1-phenylpyrazoles have been investigated. INDO/S calculations agree with experimental measurements which show that the S 1 and T 1 states of these compounds are π
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2518a396b8b9ebfe6eb6681631431186
https://doi.org/10.1021/ja00070a008
https://doi.org/10.1021/ja00070a008