Sökning: "reaction dynamics"

Visar resultat 16 - 20 av 257 avhandlingar innehållade orden reaction dynamics.

1. 16. Structure and dynamics in solution – the core electron perspective

   Författare :Ida Josefsson; Michael Odelius; Håkan Rensmo; Valérie Vallet; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; RASSCF; molecular dynamics; x-ray spectroscopy; electrolyte solutions; fysik; Physics;

   Sammanfattning : This thesis is based on theoretical studies of the molecular and electronic structure of solvated ions and molecules. Very detailed information of the system can be obtained from theoretical calculations, but a realistic model is dependent on an accurate computational method. LÄS MER

3. 17. Responsive Molecular Systems through Dynamic Covalent Chemistry

   Författare :Antanas Karalius; Zoltan Szabo; Stefan Matile; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; stimuli-responsiveness; dynamic covalent reactions; systems chemistry; constitutional dynamics; non-equilibrium systems; nitroaldol reaction; dynamers; reversible polymerization; boronate ester; imine ligand; metal coordination; self–assembly; emergent properties; network topology.; stimuli-responsivitet; dynamiska kovalenta reaktioner; systemkemi; konstitutionell dynamik; icke-jämviktssystem; nitroaldolreaktion; dynamerer; reversibel polymerisation; boronester; iminligand; metallkoordination; själv-organisation; emergenta egenskaper; nätverkstopologi.; Kemi; Chemistry;

   Sammanfattning : Nature tends to inspire research in chemistry. Systems that emerge from molecules interacting via reaction networks is something that life has mastered over the course of evolution in order to produce complexity. Dynamic reactions are key in systems chemistry, where reaction networks give rise to complex, emergent behavior. LÄS MER

4. 18. Direct H2O2 synthesis over dilute PdAu alloys

   Författare :Rasmus Svensson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; kinetic Monte Carlo; H2O2 synthesis; metal-water interface; dynamics; kinetic modeling; dilute alloys; catalysis; density functional theory;

   Sammanfattning : Heterogeneous catalysis is crucial in a range of technological and industrial processes. Depending on the composition of the catalyst and the reaction conditions, it is possible to steer the activity and the selectivity towards the desired products. LÄS MER

5. 19. Characterization of ATP-dependent protein dynamics under native-like conditions

   Författare :Harsha Ravishankar; Magnus Andersson; Hans Wolf-Watz; Lise Arleth; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; proteins; membrane proteins; structural dynamics; ATPases; MD simulations; X-ray scattering; FTIR spectroscopy; ATP; TR-XSS; structural biology.; Biochemistry; biokemi;

   Sammanfattning : Proteins are biological macromolecules capable of accelerating biochemical reactions. To accomplish this, proteins undergo changes in their molecular structure. Advances in structural biology have resulted in ever-increasing numbers of high-resolution protein structures. LÄS MER

7. 20. Theoretical Studies of Ground and Excited State Reactivity

   Författare :Pooria Farahani; Marcus Lundberg; Hans Karlsson; Isabelle Navizet; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Chemical Reactivity; Computational Chemistry; Dynamics; Ground and Excited States; Chemiluminescence; Atmospheric Chemistry;

   Sammanfattning : To exemplify how theoretical chemistry can be applied to understand ground and excited state reactivity, four different chemical reactions have been modeled. The ground state chemical reactions are the simplest models in chemistry. To begin, a route to break down halomethanes through reactions with ground state cyano radical has been selected. LÄS MER