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  1. No Access

    Article

    Chemically feasible hypothetical crystalline networks

    Our systematic enumeration1 of 4-connected crystalline networks (that is, networks in which each atom is connected to exactly four neighbours) used recent advances in tiling theory2 to evolve over 900 topologies....

    Martin D. Foster, Alexandra Simperler, Robert G. Bell… in Nature Materials (2004)

  2. No Access

    Article

    The Extremely High Specificity of N-Methyldicyclohexylamine for the Production of the Large-Pore Microporous AFI Material

    We describe a highly efficient synthesis of microporous aluminophosphate AlPO4-5 and its heteroatom-substituted variants, using N-methyldicyclohexylamine as a structure-directing agent that, in addition, does not...

    Manuel Sanchez-Sanchez, Gopinathan Sankar, Alexandra Simperler… in Catalysis Letters (2003)

  3. No Access

    Article

    Competitive Hydrogen Bonds and Conformational Equilibria in Polysubstituted 3-Formyl-2-hydroxy-benzoyl Compounds

     Stability sequences of rotational isomers were investigated for a series of polysubstituted 3-formyl-2-hydroxy-benzoyl compounds (acylresorcinols and acylphloroglucinols) at the B3LYP/6-31G(d,p) level of theo...

    Alexandra Simperler, Werner Mikenda in Monatshefte für Chemie / Chemical Monthly (2002)

  4. No Access

    Article

    Competitive Hydrogen Bonds and Conformational Equilibria in 2,6-Disubstituted Phenols Containing two Different Carbonyl Substituents

     Rotational isomers of ten 2,6-disubstituted phenols containing two different carbonyl substituents (COOH, COOCH3, CHO, COCH3, CONH2) have been investigated theoretically with the aid of DFT methods (B3LYP/6-31G(...

    Alexandra Simperler, Werner Mikenda in Monatshefte für Chemie / Chemical Monthly (1999)

  5. No Access

    Article

    Proton Motion and Proton Transfer in the Formic Acid Dimer and in 5,8-Dihydroxy-1,4-naphthoquinone: A PAW Molecular Dynamics Study

     A molecular dynamics study on proton motion and (double) proton transfer in the formic acid dimer (FAD) and in 5,8-dihydroxy-1,4-naphthoquinone (DHN) is reported that has been performed with the Projector Augmen...

    Katharina Wolf, Alexandra Simperler… in Monatshefte für Chemie / Chemical Monthly (1999)

  6. No Access

    Chapter

    Competitive Hydrogen Bonds and Conformational Equilibria in 2,6-Disubstituted Phenols Containing two Different Carbonyl Substituents

    Rotational isomers of ten 2,6-disubstituted phenols containing two different carbonyl substituents (COOH, COOCH3, CHO, COCH3, CONH2) have been investigated theoretically with the aid of DFT methods (B3LYP/6-31...

    Alexandra Simperler, Werner Mikenda in Hydrogen Bond Research (1999)

  7. No Access

    Chapter

    Proton Motion and Proton Transfer in the Formic Acid Dimer and in 5,8-Dihydroxy-1,4-naphthoquinone: A PAW Molecular Dynamics Study

    A molecular dynamics study on proton motion and (double) proton transfer in the formic acid dimer (FAD) and in 5,8-dihydroxy-1.4-naphthoquinone (DHN) is reported that has been performed with the Projector Augment...

    Katharina Wolf, Alexandra Simperler, Werner Mikenda in Hydrogen Bond Research (1999)