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Creator | Title | Description | Subject | Date |
201 |
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Voth, Gregory Alan | The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials | Many 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 |
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Minteer, Shelley D. | Bio-solar cells incorporating catalase for stabilization of thylakoid bioelectrodes during direct photoelectrocatalysis | Thylakoid 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 |
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Fleming Aaron M. | Computational studies of electronic circular dichroism spectra predict absolute configuration assignments for the guanine oxidation product 5-carboxamido-5-formamido-2-iminohydantoin | Oxidation 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 theory | 2014-12-15 |
204 |
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Miller, Joel Steven; Epstein, Arthur J. | Magnetic phase diagram of a molecule-based ferrimagnet: weak ferromagnetism and multiple dimensionality crossovers | A 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; Magnetization | 1997 |
205 |
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Morse, Michael David | The 3d?Ni(?F)3d10Cu???*? manifold of excited electronic states of NiCu | Diatomic 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 |
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Morse, Michael David | A pair potentials study of matrix-isolated atomic zinc. II. Intersystem crossing in rare-gas clusters and matrices | The 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 |
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Armentrout, Peter B. | Kinetic energy dependence of association reactions. A new thermokinetic method for large systems | The 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 ions | 2003 |
208 |
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Morse, Michael David | Ligand-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 NiCu | A 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 |
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Morse, Michael David | Ultraviolet photoelectron spectroscopy of molybdenum and molybdenum monoxide anions | The 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 |
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Miller, Joel Steven | Photoemission 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; TCNQ | 1977 |
211 |
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Armentrout, Peter B. | Thermochemistry of small cationic iron-sulfur clusters | The 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 energy | 2002 |
212 |
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Armentrout, Peter B. | Guided ion beam studies of the reactions of Crn + (n=2-18) with O2: chromium cluster oxide and dioxide bond energies | The 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 reactions | 1998 |
213 |
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Morse, Michael David | Spectroscopic 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 |
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Morse, Michael David | The 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 |
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Miller, Joel Steven | Isolation 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; Bond | 1998 |
216 |
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Voth, Gregory Alan; Sarofim, Adel F. | Identification of pathways for polyaromatic growth using molecular dynamics | Reaction 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 |
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Miller, Joel Steven | Structure 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; Spin | 1997 |
218 |
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Miller, Joel Steven; Epstein, Arthur J. | Decamethylchromocenium tetracyanoethenide, + [Cr(C5Me5)2]:.+[TCNE].-: a molecular ferromagnet with Tc=3.65 K | The 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; Coupling | 1993 |
219 |
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Miller, Joel Steven; Epstein, Arthur J. | Molecular magnets V(tetracyanoethylene)x.y(solvent): applications to magnetic shielding | The 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; Transition | 1994 |
220 |
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Poulter, Charles Dale | Lethal mutations in the isoprenoid pathway of salmonella enterica | Essential 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; Antimicrobials | 2006 |
221 |
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Miller, Joel Steven; Epstein, Arthur J. | Linear chain ferromagnetic charge transfer compounds | Charge 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; Molecular | 1986 |
222 |
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Morse, Michael David | Infrared 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 |
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Miller, Joel Steven | Using fission | Atoms 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-238 | 1966 |
224 |
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Morse, Michael David | Resonant two-photon ionization spectroscopy of jet-cooled OsC | The 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 |
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Armentrout, Peter B. | Guided ion beam and theoretical study of the reactions of Au+ with H2, D2, and HD | Reactions 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 |