Sökning: "Quantum mechanical effects"
Visar resultat 21 - 25 av 58 avhandlingar innehållade orden Quantum mechanical effects.
Sammanfattning : In this work, I will present an effective way to study the dynamics in phase space and obtain the rate constants. Our method is based on the Classical Wigner (CW) model, which is an approximate method for including quantum mechanical effects into molecular simulations. LÄS MER
Sammanfattning : Biocatalytic methods of synthesis are becoming increasingly important in industry. Using enzymes as catalysts allows highly selective reactions to be performed under milder physical conditions and in a more environmentally benign fashion than most corresponding chemical catalysts. LÄS MER
Sammanfattning : This thesis investigates thermoelectric effects, predominantly in low-dimensional semiconductors. Various novel phenomena are predicted, investigated and discussed. LÄS MER
Sammanfattning : In this thesis we focus on improvements of the description of the electron-electron correlation effects in nonequilibrium nanosystems. We mainly focus on developments of two nonequilibrium methods, namely the formalism of Nonequilibrium Green’s Function and Time Dependent Density Functional Theory and we explore the possibility to improve existing approximations in these theories. LÄS MER
Sammanfattning : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. LÄS MER