Search Results - "Bauschlicher, C. W."

CHARACTERIZING THE INFRARED SPECTRA OF SMALL, NEUTRAL, FULLY DEHYDROGENATED POLYCYCLIC AROMATIC HYDROCARBONS by Mackie, C J, Peeters, E, Bauschlicher, C W, Cami, J

“…We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH)…”
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Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures by Nguyen, Q. N, Bauschlicher, C. W, Myers, D. L, Jacobson, N. S, Opila, E. J

“…Gaseous titanium hydroxide and oxyhydroxide species were studied with quantum chemical methods. The results are used in conjunction with an experimental…”
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Spectroscopic Constants, Abundances, and Opacities of the TiH Molecule by Burrows, A, Dulick, M, Bauschlicher, Jr., C. W, Bernath, P. F, Ram, R. S, Sharp, C. M, Milsom, J. A

“…Using previous measurements and quantum chemical calculations to derive the molecular properties of the TiH molecule, we obtain new values for its…”
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Polycyclic Aromatic Hydrocarbon Far-infrared Spectroscopy by Boersma, C, Bauschlicher, C. W, Ricca, A, Mattioda, A. L, Peeters, E, Tielens, A. G. G. M, Allamandola, L. J

“…The far-IR characteristics of astrophysically relevant polycyclic aromatic hydrocarbons (PAHs) averaging in size around 100 carbon atoms have been studied…”
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Infrared spectroscopy of matrix-isolated neutral polycyclic aromatic nitrogen heterocycles: The acridine series by Mattioda, A.L., Bauschlicher, C.W., Ricca, A., Bregman, J., Hudgins, D.M., Allamandola, L.J.

“…The matrix-isolated, mid-infrared spectra of seven acridine-based polycyclic aromatic nitrogen heterocycles (PANHs) have been measured and compared to their…”
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Optical Properties of (GaAs) n Clusters (n = 2−16) by Gutsev, G. L, O’Neal, Jr, R. H, Saha, B. C, Mochena, M. D, Johnson, E, Bauschlicher, Jr, C. W

“…The electronic and geometrical structures of the lowest triplet states of (GaAs) n clusters (n = 2−16) are studied using density functional theory with…”
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Spectroscopic and Theoretical Investigations of Vibrational Frequencies in Binary Unsaturated Transition-Metal Carbonyl Cations, Neutrals, and Anions by Zhou, Mingfei, Andrews, Lester, Bauschlicher, Charles W

“…Figure 18 presents the C-O stretching vibrational frequencies of the first-row transition-metal monocarbonyl cations, neutrals, and anions in solid neon;…”
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Deuterated Interstellar Polycyclic Aromatic Hydrocarbons by Peeters, E, Allamandola, L. J, Bauschlicher, Jr., C. W, Hudgins, D. M, Sandford, S. A, Tielens, A. G. G. M

“…We report infrared spectral evidence of deuterated interstellar polycyclic aromatic hydrocarbons (PAHs). Two bands are detected in the infrared emission from…”
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The Impact of Deuteration on the Infrared Spectra of Interstellar Polycyclic Aromatic Hydrocarbons by Hudgins, Douglas M, Bauschlicher, Jr., C. W, Sandford, Scott A

“…In this paper, we present the results of a computational study of the effects of a low absolute level of deuteration ( similar to 5%) on the observed mid-IR…”
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Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Compounds and Their Ions. 6. Polycyclic Aromatic Nitrogen Heterocycles by Mattioda, A. L, Hudgins, D. M, Bauschlicher, C. W, Rosi, M, Allamandola, L. J

“…The matrix-isolation technique has been employed to measure the mid-infrared spectra of several polycyclic aromatic nitrogen heterocycles in both neutral and…”
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The Detection of Infrared SiS Bands in Spectra of S Stars by Cami, J, Sloan, G. C, Markwick-Kemper, A. J, Zijlstra, Albert A, Bauschlicher, C. W, Matsuura, M, Decin, L, Hony, S

“…We present Spitzer spectra of S stars, which are cool evolved stars with a C/O ratio near unity, some of which have enhanced s-process abundances. We present…”
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Carbon chain abundance in the diffuse interstellar medium by Allamandola, L J, Hudgins, D M, Bauschlicher, Jr, C W, Langhoff, S R

“…Thanks to the mid-IR sensitivities of the ISO and IRTS orbiting spectrometers it is now possible to search the diffuse interstellar medium for heretofore…”
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Theoretical Study of M+−CO2 and OM+CO Systems for First Transition Row Metal Atoms by Sodupe, M, Branchadell, V, Rosi, M, Bauschlicher, C. W

“…The coordination of carbon dioxide to first transition row metal cations and the insertion reaction of the metal into one CO bond of carbon dioxide have been…”
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All-electron DFT modeling of SWCNT growth on iron catalysts from carbon monoxide feedstock by Gutsev, G L, Mochena, M D, Bauschlicher, Jr, C W

“…Electronic and geometrical structures of Fe4Cn(CO)m (n + m < or = 6) and their singly negatively and positively charged ions are computed using density…”
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Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Hydrocarbon Ions. 5. PAHs Incorporating a Cyclopentadienyl Ring by Hudgins, D. M, Bauschlicher, C. W, Allamandola, L. J, Fetzer, J. C

“…The matrix-isolation technique has been employed to measure the mid-infrared spectra of the ions of several polycyclic aromatic hydrocarbons whose structures…”
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Structure and Properties of Fe4 with Different Coverage by C and CO by Gutsev, G. L, Mochena, M. D, Bauschlicher, C. W

“…The electronic and geometrical structure of neutral and singly charged Fe4C2, Fe4C(CO), Fe4(CO)2, Fe4C2CO, Fe4C(CO)2, Fe4C3, and Fe4(CO)3 are studied using…”
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Closed-shell polycyclic aromatic hydrocarbon cations: a new category of interstellar polycyclic aromatic hydrocarbons by Hudgins, Douglas M, Bauschlicher, Charles W, Allamandola, Louis J

“…Density functional theory has been employed to calculate the harmonic frequencies and intensities of a range of polycyclic aromatic hydrocarbon (PAH) cations…”
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The 5.25 and 5.7 μm Astronomical Polycyclic Aromatic Hydrocarbon Emission Features by Boersma, C, Mattioda, A. L, Bauschlicher, C. W, Peeters, E, Tielens, A. G. G. M, Allamandola, L. J

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Structure and Properties of Mn n , Mn n -, and Mn n + Clusters (n = 3−10) by Gutsev, G. L, Mochena, M. D, Bauschlicher, C. W

“…Electronic and geometrical structures of Mn3−Mn10 together with their singly negatively and positively charged ions are computed using density functional…”
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A Computational Study of the Mechanisms for the Incorporation of a Nitrogen Atom into Polycyclic Aromatic Hydrocarbons in the Titan Haze by Ricca, Alessandra, Bauschlicher, Charles W., Bakes, E.L.O.

“…Current photochemical models of Titan, Saturn's largest satellite, include chemical reactions producing molecules composed of up to six carbon atoms and then…”
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