Essays about: "molecular modeling"

Showing result 11 - 15 of 29 essays containing the words molecular modeling.

  1. 11. Theory and Modeling of Electrical Control of Chiral Qubit in Spin-Frustrated Molecular Triangle

    University essay from Linnéuniversitetet/Institutionen för fysik och elektroteknik (IFE)

    Author : Shirin Hakimi; [2019]
    Keywords : quantum computers; spinfrustration;

    Abstract : Spin-frustrated molecular triangles have four low-lying energy states, so called chiral states, which can be employed as the unit of information, qubit, in a quantum computer. The fact that the chiral states are characterized by two quantum numbers chirality and spin allows the control of the magnetization of the molecule by an electric field due to the spin-electric interaction. READ MORE

  3. 12. Melting points of binary and ternary eutectic chloride salts : MD simulations on LiCl-NaCl-KCl and its binary constituents

    University essay from

    Author : André Larsson Sihm; [2019]
    Keywords : Liquid metal battery; molecular dynamics; simulation; eutectic; salt;

    Abstract : This thesis investigates how well the Alexandria (WBK) force-field can predict themelting point for multi-cation chloride salts with molecular dynamic (MD) simulationsin Gromacs 4.6.7. Researched is the eutectic ternary salt LiCl-NaCl-KCl(53. READ MORE

  4. 13. Atomistic Modeling of Amorphous Energetic Materials

    University essay from Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Author : Pontus Melin; [2018]
    Keywords : amorphous; energetic; materials; molecular dynamics; MD; CL-20; HMX; PVAc; gaff;

    Abstract : A majority of research within the field of energetic materials have been centered around the stable crystalline phase, whilst there has been less about the amorphous phase and the implications of these types of material. In this study, Molecular Dynamics simulations with the General Amber Force Field (GAFF) is used to predict fundamental properties of the nitramine explosives HMX and CL-20 in the amorphous phase. READ MORE

  5. 14. Modeling the cavity dispersion in cavity-enhanced optical frequency comb Fourier transform spectroscopy

    University essay from Umeå universitet/Institutionen för fysik

    Author : Adrian Hjältén; [2018]
    Keywords : ;

    Abstract : Cavity enhanced optical frequency comb spectroscopy is a technique that allows for quick and sensitive measurements of molecular absorption spectra. Locking the comb lines of an optical frequency comb to the cavity modes of an enhancement cavity and then extracting the spectral information with a Fourier transform spectrometer grants easy access to wide segments of absorption spectra. READ MORE

  6. 15. Probing the G protein selectivity of FR900359 by means of molecular modeling and site directed mutagenesis

    University essay from Umeå universitet/Farmakologi

    Author : Michelle Malmberg; [2017]
    Keywords : GPCRs; G protein; FR900359; YM-254890; Molecular modeling;

    Abstract : .... READ MORE