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26 Armentrout, Peter B.Cobalt carbene ion: reactions of Co+ with C2H4, cyclo-C3H6 and cyclo-C2H4OAn ion beam apparatus is employed to study the formation of the cobalt carbene ion, CoCH2+. This ion is produced in the endothermic reaction of cobalt ions with ethene and cyclopropane and in an exothermic reaction with ethylene oxide. A model is proposed to account for the dependence of experimenta...Cobalt carbine; Ion beam; Bond dissociation energy; Reaction cross section; Endothermic reactions1981
27 Miller, Joel StevenCollinear ferromagnetism and spin orientation in the molecule-based magnets M[N(CN)2]2 (M=Co,Ni)Zero-field unpolarized neutron powder diffraction has been used to study the low-T magnetic structure and T-dependent crystal structure of M[N(CN)2]2 (M=Co,Ni). Both compounds show collinear ferromagnetism with spin orientation along the c axis. The results provide the determination of a complete ma...Magnetic; Diffraction; Structure1999
28 Armentrout, Peter B.Collision-induced dissociation dynamics of the [OCS • C2H2]+ complex. A combined experimental and theoretical studyCollision-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 surface2000
29 Armentrout, Peter B.Collision-induced dissociation of Fen+ (n=2-10) with Xe: ionic and neutral iron binding energiesCross sections for collision-induced dissociation (CID) of Fen+ with Xe, 2≤n≤10, are presented. Experiments were performed on a newly constructed guided ion beam mass spectrometer, the design and capabilities of which are described in detail. The single mechanism for dissociation of iron cluster...1989
30 Armentrout, Peter B.Collision-induced dissociation processes of Nb4+ and Fe4+: fission vs. evaporationDespite the extensive effort devoted to research on gasphase metal clusters, quantitative thermodynamic data on such species are scarce. Such information is key to understanding and predicting the physical and chemical properties of clusters. Presently, bond energies are available primarily for tr...Metal clusters; Nobium ions; Iron ions; Fission; Evaporation1988
31 Truong, ThanhCombined reaction class approach with integrated molecular orbital + molecular orbital (IMOMO) methodology: a practical tool for kinetic modelingWe 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 constants2000
32 Armentrout, Peter B.Communication: Theoretical exploration of Au++ H2, D2, and HD reactive collisionsA quasi-classical study of the endoergic Au+(¹S) + H₂(X¹Σ+g) → AuH+ (²Σ+) + H(²S) reaction, and isotopic variants, is performed to compare with recent experimental results [F. Li, C. S. Hinton, M. Citir, F. Liu, and P. B. Armentrout, J. Chem. Phys. 134, 024310 (2011)]. For this purpose, a ...2011
33 Miller, Joel Steven; Epstein, Arthur J.Complex ac susceptibility studies of the disordered molecular based magnets V(TCNE)x: role of spinless solventThe effect of different spinless solvents on the magnetism of V(TCNE)x . y(solvent) (TCNE= tetracyanoethylene) is studied by temperature (T) dependent ac susceptibility above 2.3 K. Though V(TCNE)x.y(CH2Cl2) has a critical temperature Tc -400 K, for V(TCNEx.y(C4H8O), Tc -205 K and the coercive field...Magnetization; Spin; Temperature1993
34 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
35 Blumenthal, Donald K.; Trewhella, JillConformationally dynamic C helix of the RIalpha subunit of protein kinase A mediates isoform-specific domain reorganization upon C subunit binding.Different isoforms of the full-length protein kinase A (PKA) regulatory subunit homodimer (R2) and the catalytic (C) subunit-bound holoenzyme (R2C2) have very different global structures despite similar molecular weights and domain organization within their primary sequences. To date, it has been th...Protein Isoforms; Global Structures; cAMP2005-10-21
36 Yang, Seung OokConstruction of a protein-based nanoreactor using charge complementarity2012
37 Minteer, Shelley D.Controlled placement of enzymes on carbon nanotubes using comb-branched DNAImmobilization is not only useful for preserving enzyme activity, but also to adhere an enzyme to a surface, such as an electrode, so that the enzyme does not leach into solution during testing. Current immobilization approaches do not readily allow for adjustments to the distance between the enzyme...2014-01-01
38 Miller, Joel StevenConvenient synthesis of C5(CD3)5H. synthesis and characterisation of Fe{n5-C5(CD3)5}2The large scale synthesis of deuterio(pentamethylcyclopentadiene), C5(CD3)5H ([2H30]Cp*H), and subsequent synthesis of [2H30][Fe(n|-Cp*)2] is described, together with i.r., Raman, and solid state 2H n.m.r. spectroscopic characterisation.Organometallic; Catalytic1988
39 Miller, Joel StevenCrystal engineering or crystal mysticism? A case studyThe de novo design and synthesis of a crystalline motif of a substance is a holy grail for a growing number of organic and inorganic synthetic chemists. Achievement of targeted architectural arrangements is less reliable as the complexity increases. Simple substitution of, for example, alkyl penda...Synthesis, Structure, Chemistry2005
40 Miller, Joel StevenCrystal structure and magnetic properties of [Fe{N(CN)2}2(MeOH)2] a 2-D layered network consisting of hydrogen-bonded 1-D chainsA novel 2-D layered network structure [Fe{N(CN)2}2(MeOH)2] was synthesized and characterized by X-ray crystallography, vibrational, and magnetic susceptibility. The neutral 2-D stair-like framework consists of hydrogen-bonded infinite 1-D {Fe[N(CN)2]2} ribbons that pack in a staggered arrangement wh...Solids; Dicyanamide; Ordering1999
41 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
42 Miller, Joel StevenDecamethylnickelocenium hydrogen-7,7,8,8-tetracyanoperfluoro-p-quinodimethandiide: isolation of the protonated weak base [HTCNQF4]-Unprecedently stable hydrogen-7,7,8,8- tetracyanoperfluoro-p-quinodimethandiide, [HTCNQF4]-, is isolated and crystallographically characterized.Structure; Electron; Transfer1996
43 Morse, Michael DavidDetection of nonpolar lons in 2?3/2 States by Radioastronomy via Magnetic Dipole TransitionsThe possibility of magnetic dipole-induced pure rotational transitions in the interstellar medium is investigated for symmetric Hund?s case (a) linear molecules, such as H-C?C-H+(X~2?3/2u), CO2+ (X~2?3/2g), H-C?C-?C-H+ (X~2?3/2g), and N3 (X~2?3/2g). These species lackan electric dipole moment and th...2011
44 Miller, Joel StevenDimetallic complexes derived from a novel dinucleating chelating symmetric triazole ligand; crystal strcutrue,magnetic properties and ESR study of Bis[μ-3,5-diacetlyamino-1,2,4-triazolato-O',N1,N2,O"]bis[nitrato)(aqua)-copper(II)]Reaction of 3,5-diacetylamino-1,2,4-triazole (Hdaat) with copper(II), nickel(II) and cobalt(II) salts yields dinuclear co-ordination compounds, which were spectroscopically characterized. The crystal and molecular structure of one of the compounds, bis[u-3,5-diacetylamino-1,2,4-triazolato-0'_x0001_,...Susceptibility; Orbitals; Compounds1999
45 Miller, Joel StevenDinuclear iron(II) complex, [(TPyA)FeII(THBQ 2-)FeII(TPyA)](BF4)2 [TPyA = tris(2-pyridylmethyl)amine; THBQ2- = 2,3,5,6-tetrahydroxy-1,4- benzoquinonate] exhibiting both spin crossover with hysteresis and ferromagnetic exchangeDinuclear [(TPyA)FeII(THBQ22)FeII(TPyA)](BF4)2 (1) possesses hydrogen bonding interactions that form a 1-D chain, and p-p interactions between the 1-D chains that give rise to a 2-D supramolecular-layered structure, inducing hysteresis in the spin crossover behavior; 1 has shown spin crossover behav...Dinuclear complexes2008
46 Truong, ThanhDirect ab initio dynamics studies of N + H2<-->NH + H reactionKinetics 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 constants2000
47 Miller, Joel Steven; Epstein, Arthur J.Direct evidence of electron spin polarization from an organic-based magnet: [FeII(TCNE)(NCMe)2][FeIII Cl4]Direct evidence of an organic-based magnet with a finite electron spin polarization at the Fermi edge is shown from spin-resolved photoemission of the [FeII(TCNE)(NCMe)2][FeIIICl4] organic-based magnet. The 23% majority-based spin polarization at the Fermi edge is observed at 80 K in zero applied fi...Organic-based magnets; Electron spin polarization2009-05
48 Morse, Michael DavidDispersed fluorsecence spectroscopy of AINi, NiAu, and PtCuDispersed fluorescence studies of AlNi, NiAu, and PtCu have been performed, providing spectroscopic information about the ground and low-lying excited electronic states. Vibrational frequencies are reported for the ground X 2?5/2 state of all three molecules. In the case of AlNi, fluorescence to all...2003
49 Morse, Michael DavidDispersed fluorsecence spectroscopy of jet-cooled AgAu and Pt?Dispersed fluorescence spectroscopy has been used to study jet-cooled AgAu and Pt2 . Fluorescence resulting from the excitation of five bands of the A?X 1?+ system of AgAu was dispersed, and 51 measured ground state vibrational levels were fit to provide ground state vibrational constants of ?"e=198...2001
50 Armentrout, Peter B.Dissociative charge transfer reactions of Ar+, Ne+, and He+ with CF4 from thermal to 50 eVGuided ion-beam techniques are used to measure the cross sections for reaction of CF4 with Ar+, Ne+, and H e + from thermal to 50 eV. Dissociative charge transfer followed by successive loss of F atoms are the major processes observed. Only CFx+ (x = 1,2,3) products are observed in the reactions of ...Ion-molecule reactions; Transfer reactions; Carbon tetrafluoride; Rare gas ions; Exothermic reactions; Endothermic reactions; Plasma systems1990
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