|
|
Creator | Title | Description | Subject | Date |
1 |
|
Miller, Joel Steven | Effect of thermal annealing on the ferrimagnetic behavior and ordering of the [MnTXPP]+[TCNE].-.solv (X=F, Cl, Br, I; solv = PhMe, CH2Cl2) family of magnets+ | 5,10,15,20-Tetrakis(4-fluorophenyl)porphyrinatomanganese(III) tetracyanoethenide, [MnTFPP][TCNE], 1F, 5,10,15,20-tetrakis(4-bromophenyl)porphyrinatomanganese(III) tetracyanoethenide, [MnTBrPP][TCNE], 1Br, and 5,10,15,20-tetrakis(4-iodophenyl)porphyrinatomanganese(III) tetracyanoethenide, [MnTIPP][T... | Magnetic; Coupling | 2000 |
2 |
|
Armentrout, Peter B. | Collision-induced dissociation dynamics of the [OCS • C2H2]+ complex. A combined experimental and theoretical study | Collision-induced dissociation (CID) of the [OCS • C2H2]+ complex ion with both Xe and Ar over an energy range of 0 to 10 eV in the center of mass frame is studied using a guided ion beam tandem mass spectrometer. The cross sections of the ionic products observed (C,H2S+, OCS+, C2HJ, and S+) are ... | Collision-induced dissociation; Competitive shift; Ethylene Sulfide cation; Kinetic shift; Thioketene cation; Potential energy surface | 2000 |
3 |
|
Miller, Joel Steven; Epstein, Arthur J. | Molecule-based magnets - an overview | Molecule-based* magnets are a broad, emerging class of magnetic materials that expand the materials properties typically associated with magnets to include low density, transparency, electrical insulation, and low-temperature fabrication, as well as combine magnetic ordering with other proper... | Spin; Magnetization; Magnetic ordering | 2000 |
4 |
|
Miller, Joel Steven | Structure and magnetic properties of meso-tetrakis(2,4,6-trimethylphenyl)porphyrinatomanganese(III) 7,7,8,8-tetracyano 2,5-dimethyl-p-quinodimethanide with a 2.3 K Tc. The first example of cis-coordination of a tetracyano-p-quinodimethanide | The crystal structure of meso-tetrakis(2,4,6-trimethylphenyl)porphyrinatomanganese(III) 7,7,8,8-tetracyano-2,5-dimethyl-p-quinodimethanide, [MnTMesP][DMTCNQ]-2p-C6H4Me2 provides the first example of a cis-1,2-u-coordination motif having an infinite zigzag chain structure. [MnTMesP][DMTCNQ]-2p-C6H4Me... | Magnets; Interactions; Coupling | 2000 |
5 |
|
Miller, Joel Steven | Noncollinear antiferromagnetic structure of the molecule-based magnet Mn[N(CN)2]2 | The crystallographic and magnetic properties of the Mn[N(CN)2]2 compound have been investigated by dc magnetization, ac susceptibility, specific heat, and zero-field neutron diffraction on polycrystalline samples. The magnetic structure consists of two sublattices which are antiferromagnetically cou... | Spin; Crystal; Magnetic | 2000 |
6 |
|
Miller, Joel Steven; Epstein, Arthur J. | Magnetic properties and critical behavior of Fe(tetracyanoethylene) 2.x(CH2Cl2): a high-Tc molecule-based magnet | We report magnetic studies of Fe(TCNE)2•x(CH2Cl2), a member of the family of high-Tc molecule-based magnets, M(TCNE)x•y (solvent) (M=V, Mn, TCNE=tetracyanoethelyne). Based on extensive static and dynamic magnetic measurements we show that this system has a complex magnetic behavior, with a mixtu... | Solvent; Anisotropy; Spin | 2000 |
7 |
|
Poulter, Charles Dale | CaaX proteases, Afc1p and Rce1p, have overlapping but distinct substrate specificities | Many proteins that contain a carboxyl-terminal CaaX sequence motif, including Ras and yeast a-factor, undergo a series of sequential posttranslational processing steps. Following the initial prenylation of the cysteine, the three C-terminal amino acids are proteolytically removed, and the newly fo... | Proteins; Enzymes; Hydrophobic | 2000 |
8 |
|
Wight, Charles Albert | Thermal analysis of high explosives: liquid state decomposition of RDX | Nonisothermal thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) have been applied to the thermal decomposition of RDX. Model-free isoconversional analysis of TGA and DSC traces show that RDX primarily evaporates in an open pan with an activation energy of Eα -100 kJ ... | RDX; Plastic explosives; Decomposition; Thermogravimetric analysis; Differential scanning calorimetry | 2000 |
9 |
|
Miller, Joel Steven | Cluster glass state and photoinduced effects on the freezing dynamics in KxCo[Fe(CN)6]y.ZH2O (x-0.16,y-0.72, z-4.4) | The magnetic properties and photoinduced magnetization of a Prussian blue analog, KxCo[Fe(Cn)6]y•ZH2O (x-0.16, y-0.72, z-4.4) were systematically studied. The frequency dependence of the linear ac susceptibility, the irreversibility in the field-cooled/ zero-field-cooled magnetization (MFC /MZFC)... | Hexacyanide; Illumination; Temperatures | 2000 |
10 |
|
Truong, Thanh | Combined reaction class approach with integrated molecular orbital + molecular orbital (IMOMO) methodology: a practical tool for kinetic modeling | We present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital1molecular orbital (IMOMO) approach with our rece... | IMOMO; Kinetic modeling; Thermal rate constants | 2000 |
11 |
|
Miller, Joel Steven | Three-dimensional network-structured cyanide-based magnets | Introduction Magnets based on metal oxides have been important for hundreds of years. Magnetite, Fe3O4, Co-doped (y)-Fe2O3, and CrO2 are important examples. The oxide (O2-) bridge between the magnetic metal ions has filled p orbitals (Figure 1a) that provide the pathway for strong spin coup... | Magnetic; Ferrimagnetic; Magnetization | 2000 |
12 |
|
Voth, Gregory Alan | Ab initio calculations of reactive pathways for ?-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (?-HMX) | Using the BLYP and B3LYP level of density functional theory, four possible decomposition reaction pathways of HMX in the gas phase were investigated: N?NO2 bond dissociation, HONO elimination, C?N bond scission of the ring, and the concerted ring fission. The energetics of each of these four mechan... | Ab initio calculations; Reactive pathways; HMX | 2000 |
13 |
|
Wight, Charles Albert | Estimating realistic confidence intervals for the activation energy determined from thermoanalytical measurements | A statistical procedure is proposed for estimating realistic confidence intervals for the activation energy determined by using an advanced isoconversional method. Nine sets of five thermogravimetric measurements have been produced for the process of gassification of ammonium nitrate at five differe... | Thermoanalysis; Activation energy; Isoconversional method | 2000 |
14 |
|
Orendt, Anita; Pugmire, Ronald J. | Carbon-13 chemical shift tensors in polycyclic aromiatic compounds. 9. Biphenylene | The principal values of the 13C chemical-shift tensors of natural abundance biphenylene were measured at room temperature with the FIREMAT experiment. Of 18 crystallographically distinct positions (three sets of six congruent carbons each), the three primary bands have been resolved into seven singl... | Carbon-13; Chemical-shift tensors; Biphenylene; Polycyclic aromiatic compounds; FIREMAT | 2000 |
15 |
|
Wight, Charles Albert | Competitive vaporization and decomposition of liquid RDX | The thermal decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has been studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Activation energies as a function of the extent of conversion, ?, have been determined by model-free isoconversional analysis o... | Liquid RDX; Competitive vaporization; Thermal decomposition; Differential scanning calorimetry | 2000 |
16 |
|
Truong, Thanh | Thermal rate constants of the NO2 fission reaction of gas phase ?-HMX: a direct ab initio dynamics study | The NO2 fission reaction of gas phase ?-HMX has been studied using a direct ab initio method within the framework of microcanonical variational transition state theory (?VT). The potential energy calculations were calculated using the hybrid nonlocal B3LYP density functional theory with the cc-pVDZ ... | HMX; Fission reaction; Thermal rate constants; Microcanonical variational transition state theory | 2000 |
17 |
|
Voth, Gregory Alan | Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX | The molecular structures and energetic stabilities of the three pure polymorphic forms of crystalline HMX were calculated using a first-principles electronic-structure method. The computations were performed using the local density approximation in conjunction with localized "fireball" orbitals and ... | HMX; Crystalline HMX; Molecular geometry | 2000 |
18 |
|
Truong, Thanh | Direct ab initio dynamics studies of N + H2<-->NH + H reaction | Kinetics of the N+H2<-->NH+H reaction have been studied using a direct ab initio dynamics method. Potential energy surface for low electronic states have been explored at the QCISD/ cc-pVDZ level of theory. We found the ground-state reaction is N(4S)+H2-->NH(3Σ-)+H. Thermal rate constants for this ... | Ab initio dynamics; Potential energy surfaces; Minimum energy path; Ground-state reaction; Rate constants | 2000 |
19 |
|
Truong, Thanh | Reaction class transition state theory: hydrogen abstraction reactions by hydrogen atoms as test cases | We present a new method called Reaction Class Transition State Theory (RC-TST) for estimating thermal rate constants of a large number of reactions in a class. This method is based on the transition state theory framework within the reaction class approach. Thermal rate constants of a given reacti... | Transition state theory; Hydrogen | 2000 |
20 |
|
Miller, Joel Steven | Ferrimagnetic ordering of a methylthio-substituted planar porphyrin based electron transfer salt, octakis(2,3,7,8,12,13,17,18-methylthio)porphyrinatomanganese(III) tetracyanoethanide | The direct redox reaction between tetracyanoethylene (TCNE) and a planar porphyrinatomanganese(II), octakis(2,3,7,8,12,13,17,18-methylthio)porphyrinatomanganese(II), MnIIOMTP, produced a polymeric electron transfer salt (ETS), that has been structurally and magnetically characterized. The ETS belon... | Magnetic; Temperature; Coupling | 2000 |
21 |
|
Miller, Joel Steven | Manganese(II)octabutoxynaphthalocyanine and its ferrimagnetic electron-transfer salt with TCNE | The magnetic susceptibility (x) of 1,6,10,15,19,25,28,32- octa-n-butoxynaphthalocyaninatomanganese(III) tetracyanoethanide can be fit to a Curie-Weiss expression with O=54 K for T>150 K, and the xT(T) data are consistent with linear chains and can be fit to a Seiden expression for alternating S=2 a... | Magnetic; Ordering; Magnetization | 2000 |
22 |
|
Miller, Joel Steven; Epstein, Arthur J. | Photoinduced magnetism, dynamics, and cluster glass behavior of a molecule-based magnet | The dynamic susceptibility study of photoinduced magnetism in a molecule-based magnet, (K1-2xCo1+x [Fe(CN)6]. yH2O (0.2<_x<_0.4,y-5), is reported. Upon excitation with visible light the material has substantial changes in linear and nonlinear ac susceptibility and dc magnetization. The results d... | Magnetization; Light; Magnetometer | 2000 |
23 |
|
Miller, Joel Steven; Liao, Yi | Synthesis and structure of an asymmetric copper(I) dimer with two-coordinate and four-coordinate copper(I) sites | Copper(I) coordination compounds have been studied intensively due to their biological relevance, catalytic properties, and theoretical interests. Numerous mononuclear and polynuclear copper(I) complexes with different coordination numbers have been prepared and characterized. Recently the possible ... | Polynuclear; Nitrogens; Electrons | 2000 |