Essays about: "theoretical chemistry"

Showing result 11 - 15 of 41 essays containing the words theoretical chemistry.

  1. 11. Analysis of stellar spectra with machine learning

    University essay from Lunds universitet/Astronomi - Genomgår omorganisation; Lunds universitet/Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation

    Author : Alvaro Segovia Otero; [2020]
    Keywords : Galactic Archaeology; machine learning; chemical abundances; FGK stars; Physics and Astronomy;

    Abstract : Researchers in the field of Galactic Archaeology have entered the era of industrial revolution. Upcoming surveys are planning on observing tens of millions of stars and high precision and accuracy must be ensured when deriving their stellar parameters and elemental abundances. READ MORE

  3. 12. An investigation of the interactions between clay nanoplatelets in the presence of monovalent and divalent salts, as well as cationic peptides utilising atomistic molecular dynamics

    University essay from Lunds universitet/Kemiska institutionen

    Author : Mona Koder Hamid; [2020]
    Keywords : clay; molecular dynamics simulations; physical chemistry; fysikalisk kemi; theoretical chemistry; teoretisk kemi; Chemistry;

    Abstract : Clays are negatively charged nanoplatelets with a layered silicate structure. It has been observed from small angle X-ray scattering measurements, and coarse-grained molecular dynamics simulations (CG-MD) that clay nanoplatelets are able to form stacks, known as tactoids, in the presence of divalent or multivalent counterions [8, 5]. READ MORE

  4. 13. Theoretical study of anisotropic effects in crystal growth on the example of concrete and calcium oxalate monohydrate

    University essay from Lunds universitet/Kemiska institutionen

    Author : Vilhelm Ekberg; [2019]
    Keywords : anisotropic crystal growth; COM; C-S-H; PM6; ReaxFF$_{ textrm{SiO}}$; organizing molecular matter; nanochemistry; nanokemi; Chemistry;

    Abstract : While many crystals, both natural and artificial, grow isotropically, there are examples of crystals growing anisotropically. The aim of this theoretical study was to confirm the growth modes displayed by three different crystals, representing 3D, 2D and 1D structures. READ MORE

  5. 14. Automated Orienting of Water Molecules in Neutron Crystal Structures

    University essay from Lunds universitet/Kemiska institutionen

    Author : Axl Eriksson; [2019]
    Keywords : Teoretisk kemi; Theoretical chemistry; Crystallography; Neutron crystallography; X-ray crystallography; Phenix.refine; Method development; Model improvement; Chemistry;

    Abstract : A protein’s function is directly related to its structure, which is in a water medium where it is affected by hydrogen bonds and the hydrophobic effect. These interactions are in turn dependent on the water molecules’ orientations around the protein. Therefore, it is vital to have correct orientations for the water molecules. READ MORE

  6. 15. Chemistry bachelor thesis : Theoretical description of photo-excited states of 2(5H)-furanone and γ-Valerolactone

    University essay from Uppsala universitet/Institutionen för kemi - BMC

    Author : Tobias Larsson; [2018]
    Keywords : ;

    Abstract : .... READ MORE