Sökning: "Gregori Ujaque"

Hittade 2 avhandlingar innehållade orden Gregori Ujaque.

1. 1. Quantum Chemical Modeling of Phosphoesterase Mimics and Chemistry in Confined Spaces

   Författare :Henrik Daver; Fahmi Himo; Gregori Ujaque; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; catalysis; phosphoester hydrolysis; transesterification; supramolecular chemistry; inclusion complex; host-guest chemistry; cycloaddition; organisk kemi; Organic Chemistry;

   Sammanfattning : In this thesis, density functional theory is employed in the study of two kinds of systems that can be considered to be biomimetic in their own ways. First, three binuclear metal complexes, synthesized by the group of Prof. Ebbe Nordlander, have been investigated. LÄS MER

3. 2. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions

   Författare :Peter Hammar; Hans Ågren; Fahmi Himo; Gregori Ujaque; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Organic chemistry; Organisk kemi;

   Sammanfattning : As the field of organocatalysis is growing, it is becoming more important to understand the specific modes of action of these new organic catalysts. Quantum chemistry, in particular density functional theory, has proven very powerful in exploring reaction mechanisms as well as selectivities in organocatalytic reactions, and is the tool used in this thesis. LÄS MER