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Abstracts: The equation of state of an energy landscape. Inherent-structure view of self-diffusion in liquids. Model energy landscape
Abstracts: The fat torus scenario. Nonlinear dynamics of the peroxidase-oxidase reaction: I. Bistability and bursting oscillations at low enzyme concentrations
Abstracts: The first events in photosynthesis: electronic coupling and energy transfer dynamics in the photosynthetic reaction center from Rhodobacter sphaeroides
Abstracts: The flexibility of carboxylate ligands in methane monooxygenase and ribonucleotide reductase: A density functional study
Abstracts: The flexibility of carboxylate ligands in methane monooxygenase and ribonucleotide reductase: A density functional study. part 2
Abstracts: The fluorine boom continues. WuXi PharmaTech on NYSE. Asymmetric synthesis of beta-hydroxy-alpha-amine acid via dynamic kinetic resolution using biocatalysts
Abstracts: The formation of fluorinated tetraphenylporphyrin nanoparticles via rapid expansion processes: RESS vs RESOLV
Abstracts: The general equation of supercritical gas adsorption isotherm . Single-walled nanostructures carbon for methane storage
Abstracts: The glass transition temperature of polymer melts. Dual luminescence and excited-state dynamics in Ti(super 2+) doped NaCl
Abstracts: The glycerol challenge. Immobilisation technology for green chemistry applications. Clear brines as environmentally friendly reaction media in electrophilic aromatic substitution
Abstracts: The growth mechanism, thermal stability, and reactivity of palladium mono- and multilayers on Cu(110). Characterization and catalytic activity of core-shell structured gold/palladium bimetallic nanoparticles sysnthesized by the sonochemical method
Abstracts: The growth morphology of the {100} surface of KDP (archerite) on the molecular scale. Development of porosity in a char during reaction with steam or supercritical water
Abstracts: The importance of nanoscopic ordering on the kinetics of photoinduced charge transfer in aggregated pi-conjugated hydrogen-bonded donor: Acceptor systems
Abstracts: The influence of catalyst chemical state and morphology on carbon nanotube growth. Direct synthesis of high purity single-walled carbon nanotube fibres by arc discharge
Abstracts: The influence of different treatments of electrostatic interactions on the thermodynamics of folding of peptides
Abstracts: The influence of N7 guanine modification on the strength of Watson-Crick base pairing and guanine N1 acidity: comparison of gas-phase and condensed-phase trends
Abstracts: The influence of solution anion on the mechanism of transpassive dissolution of ferrous- and nickel-based alloys
Abstracts: The initial stage of uranium oxidation: Mechanism of U[O.sub.2] scale formation in the presence of a native lateral stress field
Abstracts: The initial stages of radiation damage in ionic liquids and ionic liquid-based extraction systems. Spectrum and reactivity of the solvated electron in the ionic liquid methyltributylammonium bis(trifluoromethylsulfonyl)imide
Abstracts: The interaction between PEO-PPO-PEO triblock copolymers and ionic surfactants in aqueous solution studied using light scattering and calorimetry
Abstracts: The interaction between SDS and lysozyme at the hydrophilic solid-water interface. Experimental and MD Simulations study of CaO-Zr02-Si02 glasses
Abstracts: The interaction between SDS and lysozyme at the hydrophilic solid-water interface. part 2 The displacement of preadsorbed protein with a cationic surfactant at the hydrophilic SiO2-water interface
Abstracts: The iron-sulfur bond in cytochrome c. g tensor and spin density of the modified tyrosyl radical in galactose oxidase: a density functional study
Abstracts: The issue of morphology and molecular accessibility of swollen gel-type resins: an integrated inverse steric exclusion chromatography-electron spin resonance-NMR approach
Abstracts: The Kauzmann paradox at constant volume. An efficient, path-independent method for free-energy calculations. Adsorption of phenylactylene on Si(100)-2 x 1: Kinetics and structure of the adlayer
Abstracts: The kinetic deuterium isotope effect as a probe of a proton coupled electron transfer mechanism in the oxidation of guanine by 2-aminopurine radicals
Abstracts: The layered lanthanum carbide halide superconductors La2C2(X,X')2 (X,X'= Cl, Br, I): neutron powder diffraction characterization and electronic properties
Abstracts: The limiting role of iodide oxidation in cis-Os(dcb)2(CN)2/TiO2 photoelectrochemical cells. Simultaneous oscillations of surface stress and potential in the course of galvanostatic oxidation of formic acid
Abstracts: The link between sequence and conformation in protein structures appears to be stereochemically established. Stereochemical order around sodium in amorphous silica
Abstracts: The local structure of triphenyl phosphite studied using spallation neutron and high-energy X-ray diffraction
Abstracts: The local structures of silver (I) ion catalysts anchored within zeolite cavities and their photocatalytic reactivities for the elimination of N2O into N2 and O2
Abstracts: The low-temperature dynamic crossover phenomenon in protein hydration water: simulations vs experiments. Optical properties of polymer-based photonic nanocomposite materials
Abstracts: The main phase transition of mica-supported phosphatidylcholine membranes. Shape evolution of lipid bilayer patches adsorbed on mica: An atomic force microscopy study
Abstracts: The making of AstraZeneca. Tips from the top. New EPA approvals
Abstracts: The medium effect on the thermodynamics of complexation of 5,11,17,23-tetrakis-(1,1-dimethylethyl)-25,27-bis(methylthioethoxy)-26,28- bis[(diethylamine)ethoxy]calix(4)arene and the silver cation
Abstracts: The microstructure of di-alkyl chain cationic/nonionic surfactant mixtures: Observation of coexisting lamellar and micellar phases and depletion induced phase separation
Abstracts: The mode of action of phospholipase A2: semiempirical MO calculations including the protein environment. Conformations and tautomers of tetracycline
Abstracts: The MS-Q force field for clay minerals: application to oil production. Molecular dynamics study of a surfactant-mediated decane-water interface: effect of molecular architecture of alkyl benzene sulfonate
Abstracts: The nature and absolute hydration free energy of the solvated electron in water. Chromogenic and neurotoxic effects of an aliphatic gamma-diketone: computational insights into the molecular structures and mechanism
Abstracts: The nature of the chromium species formed during the thermal activation of chromium-promoted tin(IV) oxide catalysts: an EPR and XPS study
Abstracts: The nature of the chromium species formed during the thermal activation of chromium-promoted tin(IV) oxide catalysts: an EPR and XPS study. part 2
Abstracts: The new wave in shock waves. Ultrafast dynamics of self-assembled monolayers under shock compression: Effects of molecular and substrate structure
Abstracts: The n-GaAs/Fe3+ system as an experimental example. Bulk heterojunction photoelectrochemical cells consisting of oxotitanyl phthalocyanine nanoporous films and [[I.sub.3].sup -]/[I.sup. -] redox couple
Abstracts: The nonlinear optical properties of the crystal (S)-3-methyl-5-nitro-N-(1-phenylethyl)-2-pyridinamine. Thermoresponsive photonic crystals
Abstracts: The nonlinear optical properties of the crystal (S)-3-methyl-5-nitro-N-(1-phenylethyl)-2-pyridinamine. part 2 Morphology of crystals of alpha-lactose hydrate grown from aqueous solution
Abstracts: The optimal structure-conductivity relation in epoxy-phthalocyanine nanocomposites. Direct preparation of carbon nanofiber electrodes via pyrolysis of iron(II) phthalocyanine: Electrocatalytic aspects for oxygen reduction
Abstracts: Theoretical analysis of mesogenic properties of benzalazine and benzopyran derivatives. Structure and properties of an exceptional low molecular weight hydrogelator
Abstracts: Theoretical analysis of structural, energetic, electronic, and defect properties of L[i.sub.2]O. Structural and electronic properties of Li2B4O7
Abstracts: Theoretical approach. Visible light absorption by various titanium dioxide specimens. Is the band gap of pristine Ti[O.sub.2] narrowed by anion-and cation-doping of titanium dioxide in second-generation photocatalysts?
Abstracts: Theoretical assessment of naphazoline redochemistry and photochemistry. Theoretical study of ibuprofen phototoxicity
Abstracts: Theoretical calculation of activation energies for Pt + H(Super +)(aq) + e(Super -)(U) left and right arrow Pt-H: Activation energy-based symmetry factors in the marcus normal and inverted regions
Abstracts: Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu2(OH)3NO3
Abstracts: Theoretical examination of two opposite mechanisms proposed for hepatitis delta virus ribozyme. Development of an ONIOM-G3B3 method to accurately predict C-H and N-H bond dissociation enthalpies of ribonucleosides and deoxyribonucleosides
Abstracts: Theoretical insights on [O.sub.2] and CO adsorption on neutral and positively charged gold clusters. (super 129)Xe and (super 131)Xe NMR gas adsorption on single- and multi-walled carbon nanotubes
Abstracts: Theoretical interpretation of the interprotein electron transfer between cytochrome c2 and the photosynthetic reaction center
Abstracts: Theoretical investigation of adenine radicals generated in irradiated DNA components. Pyruvate formate lyase: A new perspective
Abstracts: Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study
Abstracts: Theoretical investigation of small Alkali cation-molecule clusters: A model potential approach. An ab initio study of the structures and relative stabilities of doubly charged [(NaCl)(sub m)(Na)2](super 2+) cluster ions
Abstracts: Theoretical investigation of the charge injection effects on the electronic properties of substituted oligodiacetylenes
Abstracts: Theoretical investigation of the nature of aluminum-containing species present in alkaline solution. Atomistic modeling of gibbsite: cation incorporation
Abstracts: Theoretical investigation of the temperature dependence of the fifth-order Raman response function of fluid and liquid xenon
Abstracts: Theoretical investigation of the tunable behavior of p-n copolymers based on oligothiophenes and 1,4-bis(oxadiazolyl)-benzene
Abstracts: Theoretical investigations of structural properties and isomerization mechanism of weakly bound silicon monocation binary carbonyl and isocarbonyl complexes
Abstracts: Theoretical modeling of copper site in a Cu (II)-Y zeolite. Theoretical study of the dissociation of N2O in a transition metal ion-catalyzed reaction
Abstracts: Theoretical model of the n-propylbenzene formation in the benzene isopropylation over zeolites. An anti-Markovnikov-type proton addition promoted by the steric effect of MFI and MEL zeolite channels
Abstracts: Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Effects of donors and acceptors on the energetics and mechanism of proton, hydrogen, and hydride release from imidazole
Abstracts: Theoretical solar-to-electrical energy-conversion efficiencies of perylene-porphyrin light-harvesting arrays. Insights into dye-sensitization of planar TiO2: evidence for involvement of a protonated surface state
Abstracts: Theoretical studies of energy transfer rates of secondary explosives. Crystal structure of the high-pressure phase of hexahydro-1,3,5-trinitro-1,3,5-triazine ([gamma]-RDX)
Abstracts: Theoretical studies of manganese and iron superoxide dismutases: Superoxide binding and superoxide oxidation. The Ti(sub 8)C(sub 12) metcar: A new model catalyst for hydrodesulfurization
Abstracts: Theoretical studies of manganese and iron superoxide dismutases: Superoxide binding and superoxide oxidation. part 2
Abstracts: Theoretical studies of solvent effect on the basicity of substituted pyridines. Proteins as solvents: blue copper proteins as a molecular ruler for solvent effects on resonance Raman intensities
Abstracts: Theoretical studies of stability and reactivity of C2 hydrocarbon species on Pt clusters, Pt(111), and Pt(211)
Abstracts: Theoretical studies of the coordination and stability of divalent cations in ZSM-5. Theoretical studies of metal ion selectivity. 3. A theoretical design of the most specific combinations of functional groups representing amino acid side chains for the selected metal ions [Co(super 2+), Ni(super 2+), Cu(super 2+), Zn(super 2+), Cd(super 2+), and Hg(super 2+)]
Abstracts: Theoretical studies of the hydrostatic compression of RDX, HMX, HNIW, and PETN crystals. Theoretical studies of solid nitromethane
Abstracts: Theoretical studies of the origin on beta-sheet twisting. Molecular dynamics assignment of NMR correlation times to specific motions in a "basket-handle porphyrin" heme
Abstracts: Theoretical studies of the tautomeric equilibria for five-member N-heterocycles in the gas phase and in solution
Abstracts: Theoretical studies on electrocompression of electrodeposited halide monolayer on Au(111) surface. Interfacial molecular recognition. Binding of ferrocenecarboxylate to beta-aminocyclodextrin hosts electrostatically immobilized on a thioctic acid monolayer
Abstracts: Theoretical studies on nanocrystalline diamond: nucleation by dicarbon and electronic structure of planar defects
Abstracts: Theoretical studies on nanocrystalline diamond: nucleation by dicarbon and electronic structure of planar defects. part 2
Abstracts: Theoretical study of adsorption of O ((super 3) P) and H2O on the rutile TiO2 (110) surface. DFT investigation of product distribution following reaction of 1,3-cyclohexadiene on the Si(100)-2x1 surface
Abstracts: Theoretical study of binding of hydrated Zn(II) and Mg(II) cations to 5'-guanosine monophosphate. Toward polarizable molecular mechanics for DNA and RNA
Abstracts: Theoretical study of bonding of carbon trioxide and carbonate on Pt(111): relevance to the interpretation of 'in situ' vibrational spectroscopy
Abstracts: Theoretical study of [Cu.sup.I]Y zeolite: Structure and electronic properties. Crystal structure of zeolite MCM-68: A new three-dimensional framework with large pores
Abstracts: Theoretical study of internal field effects on peptide amide I modes. Local amide I mode frequencies and coupling constants in polypeptides
Abstracts: Theoretical study of long oligothiophene dications: Bipolaron vs polaron pair vs triplet state. Polaron formation and hopping conduction in hyperbranched polymers: a theoretical approach
Abstracts: Theoretical study of microscopic molecular structure of helicenebisquinone aggregates. Hydration of the CH groups in dimethyl sulfoxide probed by NMR and IR
Abstracts: Theoretical study of modes of adsorption of water dimer in H-ZSM-5 and H-Faujasite zeolites. Ab initio study of water adsorption on alpha-AI2O3 (0001) crystal surface
Abstracts: Theoretical study of neutral and ionic states of small clusters of Ga(sub m)O(sub n) (m, n - 1,2). Structural characteristics of the tubular conical-helix of graphitic boron nitride
Abstracts: Theoretical study of NH3 adsorption on Fe(110) and Fe(111) surfaces. Does the ring compound [(CH3)2GaNH2]3 form during MOVPE of gallium nitride? Investigations via density functional and reaction rate theories
Abstracts: Theoretical study of structural and electronic properties of H-silsesquioxanes. Calculations of linear and nonlinear optical properties of H-Silsesquioxanes
Abstracts: Theoretical study of structural and electronic properties of naked stoichiometric and nonstoichiometric indium phosphide cluster
Abstracts: Theoretical study of temperature and solvent dependence of the free-energy surface of the intramolecular electron-transfer based on the RISM-SCF theory: application to the 1,3-dinitrobenzene radical anion in acetonitrile and methanol
Abstracts: Theoretical study of the adsorption and decomposition of Sarin on magnesium oxide. Theoretical study of the adsorption of formaldehyde on magnesium oxide nanosurfaces: Size effects and the role of low-coordinated and defect sites
Abstracts: Theoretical study of the adsorption of acetylene on the (111) surfaces of Pd, Pt, Ni, and Rh. Low-temperature synthesis of amorphous carbon nanocoils via acetylene coupling on copper nanocrystal surfaces at 468K: A reaction mechanism analysis
Abstracts: Theoretical study of the adsorption of water on a model soot surface: II. Molecular dynamics simulations. Theoretical study of the adsorption of water on a model soot surface: I. Quantum chemical calculations
Abstracts: Theoretical study of the adsorption of water on a model soot surface: II. Molecular dynamics simulations. part 2
Abstracts: Theoretical study of the CH(sub 2) + O photodissociation of formaldehyde adsorbed on the Ag(111) surface. Methyl chloride adsorption on Si(001)-electronic structure
Abstracts: Theoretical study of the cosolvent effect on the partial molar volume change of staphylococcal nuclease associated with pressure denaturation
Abstracts: Theoretical study of the effect of water in the process of proton transfer of glycinamide. The effect of pressure on the excited-state intramolecular proton transfer of polyhydroxyflavone
Abstracts: Theoretical study of the energetics of proton pumping and oxygen reduction in cytochrome oxidase. A theoretical study of the mechanism for the reductive half-reaction of pea seedling amine oxidase (PSAO)
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