Sökning: "CASPT2"

Visar resultat 6 - 10 av 11 avhandlingar innehållade ordet CASPT2.

1. 6. Reaction mechanism of metalloenzymes studied by theoretical methods

   Författare :Geng Dong; Beräkningskemi; []
   Nyckelord :Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

   Sammanfattning : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. LÄS MER

3. 7. Theoretical Study of the Electronic Factor in Electron Transfer Reactions

   Författare :Manuel Braga; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The electronic factor D is calculated for a number of organic and biological electron transfer systems. Quantum chemical methods at different levels of accuracy are used: ab initio Hartree-Fock, broken-symmetry, and correlation-corrected methods such as multiconfigurational second-order perturbation theory, and also the semiempirical CNDO/S method for very large systems. LÄS MER

4. 8. Heavy-Core Staffanes : A Computational Study of Their Fundamental Properties of Interest for Molecular Electronics

   Författare :Niclas Sandström; Henrik Ottosson; Leif Hammarström; Bo Albinsson; Uppsala universitet; []
   Nyckelord :Organic chemistry; conjugation; polarizability; Group 14 elements; cage compounds; electronic excitations; quantum chemistry; molecular electronics; Organisk kemi;

   Sammanfattning : The basic building blocks in molecular electronics often correspond to conjugated molecules. A compound class consisting of rigid rod-like staffane molecules with the heavier Group 14 elements Si, Ge, Sn and Pb at their bridgehead positions has now been investigated. LÄS MER

5. 9. Experimental and Theoretical Studies of Cis-Trans Photoisomerizations and Conditions for Effective Catalysis

   Författare :Helene Möllerstedt; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; catalysis; triplet state; quantum chain process; cis-trans isomerization; adiabatic; potential energy surface; density functional theory; energy transfer;

   Sammanfattning : Triplet-sensitized cis-trans photoisomerizations have been investigated both experimentally and theoretically. Mapping of the reaction path for isomerization of 1,4-bis(1-propenyl)benzene (1) on the triplet state energy surface has been done by quantum yield measurements and laser flash photolysis. LÄS MER

7. 10. Theoretical Studies on Electronic Structure, Spectra and Conductivity of Pristine and Alkali Doped Polyacetylene

   Författare :Lucía Mercedes Rodrigues Monge; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; theoretical calculations; electron transfer; conductivity; polyacetylene; alkali metal; ab-initio methods; charge transport; semiempirical methods; doping;

   Sammanfattning : The present thesis is a theoretical investigation of the electronic properties of linear polyenes to get an insight into conductive phenomena in pristine and doped polyacetylene. Conductivity in polyacetylene is a complex phenomena and cannot be treated within simple band models. LÄS MER