31 items found

Tags: Computational Biology Environmental Sciences not elsewhere classified keywords.Physical and Theoretical Chemistry

Filter Results
  • publication

    On the Stereospecific Conversion of Proximally-Oxygenated Trisubstituted Viny...

    Allylically oxygenated vinyl α-triphenylstannanes such as 22 can be readily converted into vinyl iodides and thereafter stereodefined trisubstituted alkenes with retention of...
  • publication

    Pore Shape Affects Spontaneous Charge Redistribution in Small Pores

    A complete understanding of charge redistribution (spontaneous movement of charge once the system has been placed on open-circuit) in porous materials is desirable because...
  • publication

    The reduction of oxygen in various room temperature ionic liquids in the temp...

    The voltammetry for the reduction of oxygen at a microdisk electrode is reported in six commonly used RTILs: [C4mim][NTf2], [C4mpyrr][NTf2], [C4dmim][NTf2], [C4mim][BF4],...
  • publication

    Stereoselective Rhodium-Catalyzed Imination of Sulfides.

    International audience; The preparation of optically active sulfilimines via the catalytic diastereoselective imination of sulfides using a chiral nitrene is described....
  • publication

    Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in...

    The oxidation of methanol to formaldehyde on supported vanadium oxides is investigated with chemical reactivity indices. Starting from a simple model for isolated vanadium...
  • publication

    Thermal Conductivity of Single-Wall Carbon Nanotube Dispersions:  Role of Int...

    We report measurements of the effective thermal conductivity of dispersions of single-wall carbon nanotubes in technologically important fluids:  (poly)-alpha olefins and...
  • publication

    A Highly Selective Cascade Approach to Diverse Aromatic Ring Systems from Sim...

    A new triethylamine-catalyzed cascade reaction of aromatic aldehydes with propiolates has been developed. This serial multi-bond-forming process furnishes diverse polycyclic...
  • publication

    Bifunctional Organocatalyst for Activation of Carbon Dioxide and Epoxide To P...

    Bifunctional organocatalysts bearing an ammonium betaine framework have been developed as a new catalytic motif for the activation of carbon dioxide and epoxides to produce...
  • publication

    Supramolecular Device for Artificial Photosynthetic Mimics As Helix-Mediated ...

    We have developed a novel integrated supramolecular device for a photosynthetic antenna/reaction center (RC) model based on a helical amylose, which plays an important role as...
  • publication

    Highly Efficient Catalytic Asymmetric Epoxidation of Allylic Alcohols by an O...

    The oxovanadium(IV) sandwich-type POM catalyzes the chemo-, regio-, and stereoselective epoxidation of allylic alcohols by chiral hydroperoxides with very high catalytic...
  • publication

    Two 3D Porous Lanthanide−Fumarate−Oxalate Frameworks Exhibiting Framework Dyn...

    We present two porous luminescent compounds, [Ln2(fumarate)2(oxalate)(H2O)4]·4H2O (Ln = Eu, Tb), prepared by the hydrothermal method. The materials have 3D framework structure...
  • publication

    Synthesis and Structure of Pillared Molybdates and Tungstates with Framework ...

    Six new layered lanthanide molybdate and tungstate phases pillared by either naphthalenedisulfonate (NDS) or fumarate anions have been synthesized hydrothermally and...
  • publication

    Ring-Opening Vibrations of Spherosiloxanes

    The ring-opening vibrations of the spherosilasesquioxanes of the general formula (HSiO3/2)2n, n = 2, 3, 4, etc., are normal modes in which all Si−O stretching and/or O−Si−O...
  • publication

    Addition of Nucleophiles to Silenes. A Theoretical Study of the Effect of Sub...

    The addition of water to nine silenes (H2SiCH2 (1), Me2SiC(SiH3)2 (2), Cl2SiCH2 (3), Me2SiCMe2 (4), (H3Si)2SiCMe2 (5), (H3Si)2SiC(Me)OSiH3 (6), Me2SiC(SiMe3)H (7),...
  • publication

    Intramolecular Thiopalladation of Thioanisole-Substituted Propargyl Imines: S...

    A highly selective intramolecular thiopalladation has been achieved by the treatment of o-SMeC6H4CCC(CF3)(N-4-OCH3C6H4), 1, with PdCl2(PhCN)2 in THF at 0 °C to afford...
  • publication

    Carbon Deposition and Hydrocarbon Formation on Group VIII Metal Catalysts

    Carbon formed from CO in CO2 at around 500 °C deposited as nanotubes and encapsulating carbons on a supported Ni catalyst without H2 or as filaments if H2 was present. A...
  • publication

    Photoenhanced Oxidative DNA Cleavage with Non-Heme Iron(II) Complexes

    The DNA cleavage activity of iron(II) complexes of a series of monotopic pentadentate N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine (N4Py)-derived ligands (1−5) was...
  • publication

    Atomic Oxygen Absorption into Pt-Based Alloy Subsurfaces

    Density functional theory is used to study atomic oxygen absorption into subsurfaces of various platinum-based alloys to investigate the effects of alloyed metals on the...
  • publication

    Computational Exploration of the Mechanism of Alcohol Oxidation by Dioxygen A...

    The mechanism of benzyl alcohol oxidation with dioxygen activated by Cu complexes with biquinolyl (biQ)-containing ligands was investigated using theoretical DFT calculations to...
  • publication

    Alternate Deposition of Oriented Calcite and Amino Acid Layer On Calcite Subs...

    : Material synthesis inspired by novel nacre architecture and mechanism is popular and has attracted more and more attention. In this paper, iso-oriented calcite tablets/layers...