Sökning: "NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry"

Visar resultat 16 - 20 av 189 avhandlingar innehållade orden NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry.

1. 16. Quantum Chemical Interpretation of Protein Crystal Structure

   Författare :Kristina Nilsson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

   Sammanfattning : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. LÄS MER

3. 17. Green Propellants

   Författare :Martin Rahm; Tore Brinck; Eva Malmström Johnsson; Thomas Klapötke; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; reaction kinetics; ammonium dinitramide; high energy density materials; rocket propellants; chemical spectroscopy; polymer synthesis; Quantum chemistry; Kvantkemi; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : To enable future environmentally friendly access to space by means of solid rocket propulsion a viable replacement to the hazardous ammonium perchlorate oxidizer is needed. Ammonium dinitramide (ADN) is one of few such compounds currently known. LÄS MER

4. 18. Quantum Dynamics of Molecular Systems and Guided Matter Waves

   Författare :Mauritz Andersson; Tamar Seideman; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum dynamics; femtosecond spectroscopy; photoelectron spectroscopy; resonances; nonadiabatic interaction; coherent state representation; adaptive numerical method; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

   Sammanfattning : Quantum dynamics is the study of time-dependent phenomena in fundamental processes of atomic and molecular systems. This thesis focuses on systems where nature reveals its quantum aspect; e.g. in vibrational resonance structures, in wave packet revivals and in matter wave interferometry. LÄS MER

5. 19. Theoretical simulations of dynamical systems for advanced reservoir computing applications

   Författare :Vasileios Athanasiou; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : There are computational problems that are simply too complex and cannot be handled by traditional CMOS technologies due to practical engineering limitations related to either fundamental physical behavior of devices at small scales, or various energy consumption issues. The field of unconventional computation has emerged as a response to these challenges. LÄS MER

7. 20. Theoretical aspects of tetrapyrrole biochemistry

   Författare :Kasper Jensen; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Proteiner; enzymologi; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; enzymology; Proteins; protein; enzyme; density functional; Heme; B12;

   Sammanfattning : Modern theoretical simulations are able to provide significant insight into biochemical problems on a scale which continues to expand. With the aid of computer power and the sophisticated programs of researchers in the field, we have addressed a series of problems related to the so-called tetrapyrrole cofactors found in all living organisms. LÄS MER