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CreatorTitleDescriptionSubjectDate
201 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
202 Minteer, Shelley D.Bio-solar cells incorporating catalase for stabilization of thylakoid bioelectrodes during direct photoelectrocatalysisThylakoid membranes have been proposed for electrochemical solar energy conversion, but they have been plagued with short term instability. In this paper, thylakoid membranes extracted from Spinacia oleracea were physically adsorbed onto Toray paper electrodes with and without catalase, followed by ...2012-01-01
203 Fleming Aaron M.Computational studies of electronic circular dichroism spectra predict absolute configuration assignments for the guanine oxidation product 5-carboxamido-5-formamido-2-iminohydantoinOxidation of the guanine heterocycle by two electrons can yield the chiral product 5-carboxamido-5-formamido-2-iminohydantoin (2Ih). The 2Ih free base enantiomers were synthesized from 2'-deoxyguanosine oxidized with a Cu(II)/H2O2 oxidant system followed by hydrolysis of the N-glycosidic bond. These...Guanine oxidation; 2-Iminohydantoin; Electronic circular dichroism; Time-dependent density functional theory2014-12-15
204 Miller, Joel Steven; Epstein, Arthur J.Magnetic phase diagram of a molecule-based ferrimagnet: weak ferromagnetism and multiple dimensionality crossoversA detailed study of the magnetic behavior of the molecule-based magnet, [MnOEP][HCBD], (OEP=mesooctaethylporphyrinato, HCBD=hexacyanobutadiene) from 1.7 to 20 K was performed. The earlier reported magnetic transition at 19.6 K, ascribed to a crossover from a one-dimensional Heisenberg-like ferrimag...Transition; Temperature; Magnetization1997
205 Morse, Michael DavidThe 3d?Ni(?F)3d10Cu???*? manifold of excited electronic states of NiCuDiatomic NiCu has been supersonically cooled in a molecular beam and investigated by resonant two-photon ionization spectroscopy. A total of nine band systems connecting the ground 3d?Ni3??Cu??, X 2?5/2 state to the 3d?Ni(3F)3d??Cu??*?? manifold of states have been found, and bands of eight of these...1992
206 Morse, Michael DavidA pair potentials study of matrix-isolated atomic zinc. II. Intersystem crossing in rare-gas clusters and matricesThe mechanism of 4p 1P1?4p 3PJ intersystem crossing (ISC) following excitation of the 4p 1P1 level of matrix-isolated atomic zinc is investigated using a pair potentials approach. This is achieved by extending earlier ISC calculations on the Zn?RG2 and Zn?RG3 complexes to the square planar Zn?RG4 ...1998
207 Armentrout, Peter B.Kinetic energy dependence of association reactions. A new thermokinetic method for large systemsThe reactions of bare alkali metal ions (M+5Li+, Na+, or K+) with dimethoxyethane (CH3OCH2CH2OCH3 , (DXE) are studied using guided ion beam tandem mass spectrometry. The bimolecular reaction forms an associative M1(DXE) complex that is long-lived and dissociates back to the reactants. The kinetic en...Collision-induced dissociation; Association reactions; Bond energies; Dimethoxyethane; Alkali metal ions2003
208 Morse, Michael DavidLigand-field theory applied to diatomic transition metals. Results for the d?Ad?B?? states of Ni?, the d?Nid??cu?? states of NiCu, and the d?Ni(?F)d??cu???*? excited states of NiCuA ligand-field theory has been developed for transition-metal diatomics having electronic configurations of d?Ad??B??, d?Ad?B?? and d?A(?F)d??B???*?. The theory treats each atom as a point charge and includes spin-orbit interactions. No contributions due to d-orbital chemical bonding are included. ...1992
209 Morse, Michael DavidUltraviolet photoelectron spectroscopy of molybdenum and molybdenum monoxide anionsThe 351 nm photoelectron spectra of Mo-and MoO- have been measured. The electron affinity of atomic molybdenum is 0.748(2) eV and that of molybdenum monoxide is 1.290(6) eV. The term energies of several MoO electronic states not previously observed are obtained and compared with ab initio prediction...1995
210 Miller, Joel StevenPhotoemission of ferrocene, decamethylferrocene, and decamethylferrocene-bis(7,7,8,8-tetracyano-p-quinodimethane)We present the first vacuum ultraviolet photoemission measurements of condensed ferrocene, decamethylferrocene, and the highly conductive charge transfer complex decamethylferrocene-7,7,8,8-tetracyano-p-quinodimethane, at photon energies from 7.7 to 21.2 eV. We compare the electronic spectra of thes...Energy; Transfer; TCNQ1977
211 Armentrout, Peter B.Thermochemistry of small cationic iron-sulfur clustersThe kinetic energy dependences of the reactions of Fen 1 with COS (n=2-6) and CS2 (n=2-5) are studied in a guided-ion beam tandem mass-spectrometer. The main products arise from sulfur transfer and subsequent losses of Fe atoms. In the case of CS2 , this reactant also formally replaces one Fe atom ...Iron-sulfur clusters; Endothermic reactions; Bond energy2002
212 Armentrout, Peter B.Guided ion beam studies of the reactions of Crn + (n=2-18) with O2: chromium cluster oxide and dioxide bond energiesThe kinetic energy dependence of the reactions of Crn+ (n=2-18) with O2 are studied in a guided ion beam mass spectrometer. A variety of CrmO2+, CrmO+, and Crm+ product ions, where m≤n, are observed, with the dioxide cluster ions dominating the products for all larger reactant cluster ions. React...Metal clusters; Chromium ions; Oxygen; Oxygen; Bond energies; Exothermic reactions1998
213 Morse, Michael DavidSpectroscopic studies of jet-cooled AgAu and Au?Resonant two-photon ionization spectroscopy has been applied to the jet-cooled Au? and AgAu molecules. Three new band systems of Au? and two new systems of the poorly characterized AgAu molecule have been observed. Excited state lifetime measurements have been made, and assignments of the excited s...1991
214 Morse, Michael DavidThe bond energy of Rh?In a spectroscopic investigation of jet-cooled Rh2 by the resonant two-photon ionization method, an abrupt predissociation threshold is observed in a dense set of vibronic levels at 19 405?4 cm-1. Based on the high density of states expected in the rhodium dimer, the sharp definition of the prediss...1997
215 Miller, Joel StevenIsolation and structural determination of octacyanobutanediide, [C4(CN)8]2-; precursors to M(TCNE)x magnets(**)The reaction of MI2.xMe3CN (M = Mn, Fe) and TCNE (tetracyanoethylene) leads to unprecedented [C4(CN)8]2-U4-metal complexes which have been crystallographically characterized and are precursors to M(TCNE)x-yS magnets.Absorptions; Magnets; Bond1998
216 Voth, Gregory Alan; Sarofim, Adel F.Identification of pathways for polyaromatic growth using molecular dynamicsReaction pathways for polyaromatic growth in combustion environments are explored theoretically using molecular dynamic techniques. The reaction systems considered include cyclization reactions that involve H atom migration. Specifically we examine the absorption of acetylene on an aromatic ring rad...2004
217 Miller, Joel StevenStructure and physical properties of hexacyanomanganate(IV), [MnIV(CN)6]2-Hydrolytically unstable d3 [MnI V(CN)6]2- as the [N(PPh3)2]+ salt is crystallographically, spectroscopically, and magnetically characterized.Absorption; Magnetic; Spin1997
218 Miller, Joel Steven; Epstein, Arthur J.Decamethylchromocenium tetracyanoethenide, + [Cr(C5Me5)2]:.+[TCNE].-: a molecular ferromagnet with Tc=3.65 KThe electron-transfer salt 4[Cr(C5Me5)2] + [TCNE].-(TCNE = tetracyanoethylene) has been prepared and structurally characterized by single-crystal X-ray diffraction. It possesses a solid-state motif of parallel 1D chains of alternating radical cations and anions similar to, but not isostructural to, ...Magnetic; Electron transfer; Coupling1993
219 Miller, Joel Steven; Epstein, Arthur J.Molecular magnets V(tetracyanoethylene)x.y(solvent): applications to magnetic shieldingThe specific advantages and limitations of a new class of polymer based magnets [exemplified by V(TCNE)x. y (solvent) (TCNE= tetracyanoethylene)] for static and low frequency magnetic shielding and inductive applications are evaluated using results of dc superconducting quantum interference device ...Frequency; Permeability; Transition1994
220 Poulter, Charles DaleLethal mutations in the isoprenoid pathway of salmonella entericaEssential isoprenoid compounds are synthesized using the 2-C-methyl-D-erythritol 4-phosphate (MEP) pathway in many gram-negative bacteria, some gram-positive bacteria, some apicomplexan parasites, and plant chloroplasts. The alternative mevalonate pathway is found in archaea and eukaryotes, includin...Isoprenoids; Mutation; Bacteria; Antimicrobials2006
221 Miller, Joel Steven; Epstein, Arthur J.Linear chain ferromagnetic charge transfer compoundsCharge transfer complexes possessing a ... DADA ... structure with both the donor, D, and acceptor, A, being S = 1/2 radicals may exhibit cooperative magnetic phenomena. The complex [Fe(C5Me5)2]+ [TCNQ]-. exhibits metamagnetic behavior. The similarly structured [TCNE]-. and [C4(CN)6]-. complexes ar...Spin; Exchange; Molecular1986
222 Morse, Michael DavidInfrared diode laser spectroscopy of jet-cooled NiCO, Ni(CO)?(??CO), and NI(CO)?(c??O)Gas phase infrared spectroscopic investigations of the CO vibration of jet-cooled NiCO, Ni(CO)3(13CO), and Ni(CO)3(C18O) are reported. The spectra were obtained using a recently assembled pulsed-discharge slit-jet IR diode laser spectrometer. The rotationally resolved spectrum of NiCO was collected ...2006
223 Miller, Joel StevenUsing fissionAtoms are just like people, both are lazy. Energy is a measure of work, i.e., more work implies more energy. Atoms do not like to work, hence they try to reduce the energy in their atomic system. For different elements the energy reduction occurs by reaction, e.g., an energetic sodium atom reacts w...Uranium-235; Uranium-2381966
224 Morse, Michael DavidResonant two-photon ionization spectroscopy of jet-cooled OsCThe optical spectrum of diatomic OsC has been investigated for the first time, with transitions recorded in the range from 17 390 to 22 990 cm?1. Six bands were rotationally resolved and analyzed to obtain ground and excited state rotational constants and bond lengths. Spectra for six OsC isotopomer...2008
225 Armentrout, Peter B.Guided ion beam and theoretical study of the reactions of Au+ with H2, D2, and HDReactions of the late third-row transition metal cation Au+ with H2, D2, and HD are examined using guided ion beam tandem mass spectrometry. A flow tube ion source produces Au+ in its 1S (5d10) electronic ground state level. Corresponding state-specific reaction cross sections for forming AuH+ an...2011
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