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276 - 300 of 338
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CreatorTitleDescriptionSubjectDate
276 Voth, Gregory AlanQuantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid waterA detailed analysis of the infrared lineshapes corresponding to the intramolecular bond vibrations of HOD in either H2O or D2O is presented here in order to quantitatively assess the accuracy of centroid molecular dynamics in reproducing the correct features of the infrared spectrum of water at amb...2010
277 Morse, Michael David???X??+ band systems of jet-cooled ScCo and YCoRotationally resolved resonant two-photon ionization (R2PI) spectra of ScCo and YCo are reported. The measured spectra reveal that these molecules possess ground electronic states of 1?+ symmetry, as previously found in the isoelectronic Cr2 and CrMo molecules. The ground state rotational constant...2010
278 Armentrout, Peter B.Guided ion beam and theoretical studies of the reaction of Ru+ with CS2 in the gas-phase: thermochemistry of RuC+, RuS+, and RuCS+Abstract: The gas-phase reactivity of the atomic transition metal cation, Ru+, with CS2 is investigated using guided-ion beam mass spectrometry (GIBMS). Endothermic reactions forming RuC+, RuS+, and RuCS+ are observed. Analysis of the kinetic energy dependence of the cross sections for formation of ...2010
279 Wight, Charles Albert; Anderson, Richard BryanElectronic publication of theses and dissertationsFor many years, the university has required its doctoral students to print and publish their dissertations. After a dissertation has been approved for release by the Graduate School thesis editors and the student has been approved for graduation, the university sends one copy of the manuscript to Pr...Electronic publication; Theses; Dissertations2010
280 Miller, Joel StevenMnII(TCNE)3/2(I3)1/2-A 3D network-structured organic-based magnet and comparison to a 2-D analogOrganic-based magnets utilize unpaired electrons residing on organic species to form magnetically ordered materials. Unlike traditional atom/ion-based magnets, they enable the controllable modulation and combination of magnetic properties with other technologically important properties (e.g., electr...2010
281 Armentrout, Peter B.Guided ion beam and theoretical studies of the reaction of Ag+ with CS2: gas-phase thermochemistry of AgS+ and AgCS+ and insight into spin-forbidden reactionsThe gas-phase reactivity of the atomic transition metal cation, Ag+, with CS2 is investigated using guided-ion beam mass spectrometry. Endothermic reactions forming AgS+ and AgCS+ are observed but are quite inefficient. This observation is largely attributed to the stability of the closed shell Ag+(...2010
282 Morse, Michael DavidResonant two-photon ionization spectroscopy of jet-cooled tantalum carbide, TaCThe optical spectrum of diatomic TaC has been investigated for the first time, with transitions recorded in the range from 17 850 to 20 000 cm?1. Six bands were rotationally resolved and analyzed to obtain ground and excited state parameters, including band origins, upper and lower state rotational...2010
283 Morse, Michael DavidElectronic spectroscopy and electronic structure of diatomic CrCOptical spectra of jet-cooled diatomic CrC have been recorded in the near infrared region using resonant two-photon ionization spectroscopy combined with mass-selective detection of the resulting ions. Several weak transitions have been observed, along with one relatively strong band near 842 nm. Ro...2010
284 Armentrout, Peter B.Threshold collision-induced dissociation of Sr2+ (H2 O) x complexes (x=1-6): an experimental and theoretical investigation of the complete inner shell hydration energies of Sr2+The sequential bond energies of Sr2+(H2O)x complexes, where x=1-6, are determined by threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer equipped with an electrospray ionization source. The electrospray source produces an initial distribution of Sr2+(H2O)x compl...2010
285 Armentrout, Peter B.Supporting information for infrared multiple photon dissociation spectroscopy of cationized methionine: effects of alkali-metal cation size on gas-phase conformationA description of the structures of Met and M+(Met) for M+ = Li+, Na+, K+, Rb+, and Cs+. Two figures (S1a and S1b) depicting the 298 K Gibbs free energies calculated at the R/6- 311+G(2d,2p)//B3LYP/6-311+G(d,p) (M+ = Li+, Na+, K+) and R/HW*/6-311+G(2d,2p)// B3LYP/HW*6-311+G(d,p) (M+ = Rb+ and Cs+) le...2010
286 Voth, Gregory AlanThe multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentialsMany methodologies have been proposed to build reliable and computationally fast coarse-grained potentials. Typically, these force fields rely on the assumption that the relevant properties of the system under examination can be reproduced using a pairwise decomposition of the effective coarse-grai...2010
287 Armentrout, Peter B.Infrared multiple photon dissociation spectroscopy of cationized methionine: effects of alkali-metal cation size on gas-phase conformationPlease note that as of 11-07-2012, access to this article through USpace had to be restricted. The gas-phase structures of alkali-metal cation complexes of the amino acid methionine (Met) as well as protonated methionine are investigated using infrared multiple photon dissociation (IRMPD) spectros...2010
288 Stang, Peter J.Self-assembly of coordinative supramolecular polygons with open binding sitesThe design and synthesis of coordinative supramolecular polygons with open binding sites is described. Coordination-driven self-assembly of 2,6-bis(pyridin-4-ylethynyl)pyridine with 60? and 120? organoplatinum acceptors results in quantitative formation of a supramolecular rhomboid and hexagon, resp...2010
289 Armentrout, Peter B.Relative and absolute bond dissociation energies of sodium cation-alcohol complexes determined using competitive collision-induced dissociation experimentsAbsolute (R1OH)Na+-(R2OH) and relative Na+-(ROH) bond dissociation energies are determined experimentally by competitive collision-induced dissociation of (R1OH)Na+(R2OH) complexes with xenon in a guided ion beam mass spectrometer. The alcohols examined include ethanol, 1-propanol, 2-propanol, n-but...2010
290 Voth, Gregory Alan; Ayton, Gary S.Role of protein interactions in defining HIV-1 viral capsid shape and stability: a coarse-grained analysisCoarse-grained models of the HIV-1 CA dimer are constructed based on all-atom molecular dynamics simulations. Coarse-grained representations of the capsid shell, which is composed of approximately 1,500 copies of CA proteins, are constructed and their stability is examined. A key interaction between...Virus capsid; HIV-1; Viral capsid shape; Coarse-graining; CA dimer2010-01
291 Armentrout, Peter B.Guided ion beam and theoretical studies of sequential bond energies of water to sodium cysteine cationAbsolute bond dissociation energies of water to sodium cysteine (Cys) cations and cysteine to hydrated sodium cations are determined experimentally by collision-induced dissociation of Na+Cys(H2O)x, where x = 1 - 4, complexes with xenon in a guided ion beam mass spectrometer. Experimental results sh...2010-01-01
292 Armentrout, Peter B.Guided ion beam and theoretical study of the reactions of Hf+ with H2, D2, and HDThe kinetic energy dependences of reactions of the third-row transition metal cation Hf+ with H2, D2, and HD were determined using a guided ion beam tandem mass spectrometer. A flow tube ion source produces Hf+ in its 2D (6s25d1) electronic ground state level. Corresponding state-specific reaction c...2010-01-01
293 Armentrout, Peter B.Threshold collision-induced dissociation of hydrated cadmium (II): experimental and theoretical investigation of the binding energies for Cd2+(H2O)n complexes (n = 4-11)The first experimentally determined hydration energies of Cd2+(H2O)n complexes, n = 4 - 11, are measured using threshold collision-induced dissociation in a guided-ion-beam tandem mass spectrometer coupled with an electrospray-ionization source. Kinetic-energy-dependent cross-sections are obtained a...Hydrated cadmium; Collision-induced dissociation; Hydration energies; Cadmium complexes2010-02
294 Miller, Joel StevenPressure-induced phase transition in a molecule-based magnet with interpenetrating sublatticesThe molecule-based magnet [Ru2(O2CMe)4]3[Cr(CN)6] contains two interpenetrating sublattices with sublattice moments confined to the cubic diagonals. At ambient pressure, a field of about 850 Oe rotates the antiferromagnetically coupled sublattice moments toward the field direction, producing a wasp...2010-05
295 Voth, Gregory AlanMultiscale coarse-graining of the protein energy landscapeA variety of coarse-grained (CG) models exists for simulation of proteins. An outstanding problem is the construction of a CG model with physically accurate conformational energetics rivaling all-atom force fields. In the present work, atomistic simulations of peptide folding and aggregation equilib...2010-06-24
296 Miller, Joel StevenOptical control of magnetization in a room-temperature magnet: V-Cr Prussian blue analogWe report reversible photoinduced magnetic phenomena for a V-Cr Prussian blue analog (Tc~350 K). This molecule-based magnet exhibits a decrease in magnetization upon illumination with UV light (λ~350 nm) and reaches a metastable state that has a long lifetime at low temperatures (>106 s at 10 K). ...2010-09
297 Armentrout, Peter B.IR spectroscopy of cationized aliphatic amino acids: stability of charge-solvated structure increases with metal cation sizeAbstract Gas-phase structures of alkali metal cationized (Li+, Na+, K+, Rb+, Cs+) proline (Pro) and N-methyl alanine have been investigated using infrared multiple photon dissociation (IRMPD) spectroscopy utilizing light generated by a free electron laser and computational modeling. Measured IRMPD...2010-11
298 Morse, Michael DavidResonant two-photon ionization spectroscopy of jet-cooled PdSiThe spectra of diatomic PdSi have been investigated for the first time, using the technique of resonant two-photon ionization spectroscopy. A number of vibronic transitions have been observed in the 20 400?22 000 cm?1 range. It is difficult to group the bands into band systems, although one likely...2011
299 Morse, Michael DavidResonant two-photon ionization spectroscopy of jet-cooled OsN: 520?418 nmThe optical transitions of supersonically cooled OsN have been investigated in the range from 19 200 to 23 900 cm?1 using resonant two-photon ionization spectroscopy. More than 20 vibronic bands were observed, 17 of which were rotationally resolved and analyzed. The ground state is confirmed to be 2...2011
300 Morse, Michael DavidElectronic structure of the 4 d transition metal carbides: dispersed fluorsecence spectroscopy of MoC, RuC, and PdCDispersed fluorescence studies of the diatomic molecules MoC, RuC, and PdC are reported. New states identified in MoC and RuC are the [...]2??12??, ?,??? states and the [...]2??12??, ??? state, respectively. Five states are observed by dispersed fluorescence in PdC. The ground state is found to be [...2011
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