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1 Armentrout, Peter B.Activation of methane by gold cations: guided ion beam and theoretical studiesThe potential energy surface for activation of methane by the third-row transition metal cation, Au+, is studied experimentally by examining the kinetic energy dependence of this reaction using guided ion beam tandem mass spectrometry. A flow tube ion source produces Au+ primarily in its 1S0 (5d10) ...2006
2 Armentrout, Peter B.Activation of methane by size-elected iron cluster cations, Fen+ (n=2-15): cluster-CHx (x=0-3) bond energies and reaction mechanismsThe kinetic energy dependences of the reactions of Fen + (n=2 - 15) with CD4 are studied in a guided ion beam tandem mass spectrometer over the energy range of 0-10 eV. All reactions exhibit thresholds and two main products, FenD+ and FenCD2+, are formed.Metal clusters; Iron ions; Bond energies; Dehydrogenation; Endothermic reactions; Transition metal ions2001
3 Scarpulla, MichaelAir shear driven flow of thin perfluoropolyether polymer filmsWe have studied the wind driven movement of thin perfluoropolyether (PFPE) polymer films on silicon wafers and CNx overcoats using the blow-off technique. The ease with which a liquid polymer film moves across a surface when sheared is described by a shear mobility xS , which can be interpreted both...Perfluoropolyether; Polymer films; Air shear; Shear mobility2003
4 Armentrout, Peter B.C+(2P) + H2(D2,HD)→CH+(CD+) + H(D). I. Reaction cross sections and kinetic isotope effects from threshold to 15 eV c.m.Total cross sections for the reactions of carbon (1 + ) ions with isotopic molecular hydrogen (H2, D2 , and HD) to form methyliumylidene (CH+ and C D + ) have been measured using guided ion beam techniques. Cross sections are reported as a function of the translational energy of the reactants fro...Ion-molecule reactions; Isotope effects; Translational energy; Threshold behavior; Endothermic reactions1986
5 Armentrout, Peter B.C+(2P)+H2(D2,HD)→CH+(CD+)+H(D). I. Reaction cross sections and kinetic isotope effects from threshold to 15eV c.m.Total cross sections for the reactions of carbon (1 + ) ions with isotopic molecular hydrogen (H2, D2, and HD) to form methyliumylidene (CH+ and CD+) have been measured using guided ion beam techniques. Cross sections are reported as a function of the translational energy of the reactants from th...Methyliumylidene; Endothermic reactions; Isotope effect; Threshold energy1986
6 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
7 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
8 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
9 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
10 Bedrov, Dmitro; Smith, Grant D.Comparison of self-assembly in lattice and off-lattice model amphiphile solutionsLattice Monte Carlo and off-lattice molecular dynamics simulations of h1t4 and h4t1 (head/tail) amphiphile solutions have been performed as a function of surfactant concentration and temperature. The lattice and off-lattice systems exhibit quite different self-assembly behavior at equivalent ther...Amphiphile solutions; Micellization; Surfactants2002
11 Liu, FengDetermining the adsorptive and catalytic properties of strained metal surfaces using adsorption-induced stressWe demonstrate a model for determining the adsorptive and catalytic properties of strained metal surfaces based on linear elastic theory, using first-principles calculations of CO adsorption on Au and K surfaces and CO dissociation on Ru surface. The model involves a single calculation of the adsorp...Strained metal surfaces; Adsorption-induced stress; Adsorptive properties; Catalytic properties2004
12 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
13 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
14 Armentrout, Peter B.Effect of kinetic and electronic energy on the reactions of Cr+ with H2, HD, and D2The reactions of atomic chromium ions with H2 , HD, and D2 are examined using guided ion beam tandem mass spectrometry. The ground electronic state (6S) is found to react inefficiently. The thresholds of these data are analyzed to yield a 0 K bond dissociation energy for CrH+ of 1.37 ± 0.09 eV (31...Chromium ions; Hydrogen; Deuteride; Bond energy1987
15 Armentrout, Peter B.Effect of kinetic and electronic energy on the reactions of Mn+ with H2, HD and D2Reactions of several electronic states of Mn+ with H2, HD, and D2 have been examined using guided ion beam mass spectroscopy. The excitation function for the ground state of Mn+ ( 75) has two regions: one of very low reactivity at threshold and another more efficient pathway at higher energies. In ...Ion-molecule reactions; Translational energy; Bond energy; Threshold behavior; Endothermic reactions; Metal ions; Manganese; Hydrogen1986
16 Armentrout, Peter B.Electron impact ionization cross section of metastable N2(A Σu+)Extensive studies of electron impact cross sections have been carried out both experimentally and theoretically for a number of ground state atoms and molecules.1 In general, as the electron energy is increased, such cross sections rise from a threshold at the ionization potential to a peak at an e...Ion beam; Nitrogen1981
17 Armentrout, Peter B.Endothermic reactions of uranium ions with N2, D2, and CD4The assessment of new technology for isotope separation has revived an interest in the spectroscopy, properties, and reactions of uranium and its compounds. Newer methods which have been demonstrated include the use of lasers to selectively excite a particular uranium isotope with subsequent chemic...Uranium ions; Nitrogen1977
18 Armentrout, Peter B.Energetics and dynamics in the reaction of Si+ with SiF4. Thermochemistry of SiFx and SiFx+ (x=1,2,3)The title reaction is studied using guided ion beam mass spectrometry. Absolute reaction cross sections are measured as a function of kinetic energy from thermal to 40 eV, and three endothermic product channels are observed. The dominant SiF+ + SiF3 channel is only slightly endothermic, while the ...Silicon fluoride; Ion-molecule reactions; Kinetic energy; Threshold behavior; Endothermic reactions1988
19 Armentrout, Peter B.Energy dependence, kinetic isotope effects, and thermochemistry of the nearly thermoneutral reactions of N+(3P) + H2(HD, D2) → NH+(ND+) + H(D)The reactions of N + (3P) ions with H2 , HD, D2 are examined using guided ion beam tandem mass spectroscopy. Absolute reaction cross sections are measured from near thermal energies to 30 eV relative energy. The low energy cross section behavior is analyzed using empirical threshold models and ph...Thermoneutral reactions; Ion-molecule reactions; Translational energy; Bond energy; Threshold behavior; Phase space theory1987
20 Bedrov, Dmitro; Smith, Grant D.Equilibrium sampling of self-associating polymer solutions: a parallel selective tempering approachWe present a novel simulation algorithm based on tempering a fraction of relaxation-limiting interactions to accelerate the process of obtaining uncorrelated equilibrium configurations of self-associating polymer solutions. This approach consists of tempering (turning off) the attractive interactio...Equilibrium sampling; Self-associating systems; Parallel selective tempering2005
21 Lupton, John MarkExciton confinement in organic dendrimer quantum wells for opto-electronic applicationsOrganic dendrimers are a fascinating new class of materials for opto-electronic applications. We present coupled electronic oscillator calculations on novel nanoscale conjugated dendrimers for use in organic light-emitting diodes. Strong confinement of excitations at the center of the dendrimers is ...Exciton confinement; Opto-electronic applications; Coupled electronic oscillator2002
22 Vardeny, Zeev ValentineExcitons, polarons, and laser action in poly(p-phenylene vinylene) filmsWe have used a multitude of linear and nonlinear cw optical spectroscopies to study the optical properties of water precursor poly(p-phenylene vinylene) (PPV) thin films. These spectroscopies include absorption, photoluminescence, photoinduced absorption and their respective optically detected magne...PPV films; Excitons; Laser action; Poly(p-phenylene vinylene)2003
23 Bedrov, Dmitro; Smith, Grant D.Exploration of conformational phase space in polymer melts: a comparison of parallel tempering and conventional molecular dynamics simulationsParallel tempering molecular dynamics simulations have been performed for 1,4-polybutadiene polymer melts in the 323 K-473 K temperature domain at atmospheric pressure. The parallel tempering approach provides a vast improvement in the equilibration and sampling of conformational phase space for ...Polymer melts; 1,4-polybutadiene; Conformational phase space; Parallel tempering2001
24 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
25 Armentrout, Peter B.Guided ion beam studies of the reaction of Nin+ (n=2-16) with D2: nickel cluster-deuteride bond energiesThe kinetic-energy dependences of the reactions of Nin+ (n=2-16) with D2 are studied in a guided ion beam tandem mass spectrometer. The products observed are NinD+ for all clusters and NinD2 + for n=5-16. Reactions for formation of NinD+ are observed to exhibit thresholds, whereas cross sections for...Metal clusters; Nickel ions; Bond energies; Deuterides; Collision-induced dissociation; Endothermic reactions2002
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