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La ricerca find articoli where soggetti phrase all words 'COMBINED QM/MM' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 13 riferimenti
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    1. Jacobsen, H; Cavallo, L
      A possible mechanism for enantioselectivity in the chiral epoxidation of olefins with [Mn(salen)] catalysts

      CHEMISTRY-A EUROPEAN JOURNAL
    2. Bouchy, A; Martins-Costa, MTC; Millot, C; Ruiz-Lopez, MF
      Molecular dynamics simulation of carbonyl oxide in acetonitrile using combined DFT/MM potentials

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    3. Poulsen, TD; Kongsted, J; Osted, A; Ogilby, PR; Mikkelsen, KV
      The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

      JOURNAL OF CHEMICAL PHYSICS
    4. Mo, YR; Alhambra, G; Gao, JL
      Recent development and applications of combined QM/MM methods

      ACTA CHIMICA SINICA
    5. Mo, YR; Gao, JL
      Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: Application to an S(N)2 reaction in water

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    6. Alhambra, C; Gao, JL
      Hydrogen-bonding interactions in the active site of a low molecular weightprotein-tyrosine phosphatase

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    7. Longo, P; Grisi, F; Guerra, G; Cavallo, L
      Reactivity of Z and E isomers, growing chain isomerization, and chain transfer reactions in ethene/2-butene copolymerization by metallocene-based catalysts

      MACROMOLECULES
    8. KAMINSKI GA; JORGENSEN WL
      A QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL METHOD BASED ON CM1A CHARGES - APPLICATIONS TO SOLVENT EFFECTS ON ORGANIC EQUILIBRIA AND REACTIONS

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. BECK B; CLARK T
      SOME BIOLOGICAL APPLICATIONS OF SEMIEMPIRICAL MO THEORY

      Perspectives in drug discovery and design
    10. Cavallo, L; Woo, TK; Ziegler, T
      A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)(3), RuCpL2Cl, and RuCp*L2Cl systems

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    11. GAO JL
      A THEORETICAL INVESTIGATION OF THE ENOL CONTENT OF ACETIC-ACID AND THE ACETATE ION IN AQUEOUS-SOLUTION

      Journal of molecular structure. Theochem
    12. CARLSON HA; JORGENSEN WL
      MONTE-CARLO INVESTIGATIONS OF SOLVENT EFFECTS ON THE CHORISMATE TO PREPHENATE REARRANGEMENT

      Journal of the American Chemical Society
    13. GAO JL
      ORIGIN OF THE SOLVENT EFFECTS ON THE BARRIER TO AMIDE ISOMERIZATION FROM THE COMBINED QM MM MONTE-CARLO SIMULATIONS/

      Proceedings of the Indian Academy of Sciences. Chemical sciences


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/05/20 alle ore 07:23:05