Relevant bibliographies by topics / Ab initio prediction

Contents

  1. Dissertations / Theses

Academic literature on the topic 'Ab initio prediction'

Author: Grafiati
Published: 11 March 2023

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Ab initio prediction.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Dissertations / Theses on the topic "Ab initio prediction"

1

Thomas, Geraint Llewllyn. "Ab initio protein fold prediction." Thesis, University of Leeds, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.436019.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Meyer, Irmtraud Margret. "Mathematical methods for comparative Ab initio gene prediction." Thesis, University of Cambridge, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.619669.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Djurdjević, Dušan. "Ab initio protein fold prediction using evolutionary algorithms." Thesis, University of Edinburgh, 2006. http://hdl.handle.net/1842/13660.

Full text
Abstract:
A comprehensive study was undertaken for <i>ab initio </i>protein fold prediction using a fully atomistic protein model and a physicochemical potential. Twenty four EA designs where initially assessed on polyalanine, a prototypical α-helical polypeptide.  Design aspects varied include the encoding alphabet, crossover operator, replacement strategy and selection strategy. By undertaking a comprehensive parameter study, the best performing designs and associated control parameter values were identified for polyalanine. The scaling between the performance and polyalinine size was also identified
APA, Harvard, Vancouver, ISO, and other styles
4

Wang, Guisheng. "Ab initio prediction of the mechanical properties of alloys." Doctoral thesis, KTH, Tillämpad materialfysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-169511.

Full text
Abstract:
At the time of the 50th anniversary of the Kohn-Sham method, ab initio calculations based on density functional theory have formed an accurate, efficient, and reliable method to work on the properties of engineering materials. In this thesis, we use the exact muffin-tin orbitals method combined with the coherent-potential approximation to study the mechanical properties of high-technology materials. The thesis includes two parts: a study of long-range chemical order effects and a study of alloying effects on the mechanical properties of alloys. In the first part, we concentrate on the impact o
APA, Harvard, Vancouver, ISO, and other styles
5

Kang, ShinYoung. "Ab initio prediction of thermodynamics in alkali metal-air batteries." Thesis, Massachusetts Institute of Technology, 2014. http://hdl.handle.net/1721.1/89952.

Full text
Abstract:
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2014.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 93-100).<br>Electric vehicles ("EVs") require high-energy-density batteries with reliable cyclability and rate capability. However, the current state-of-the-art Li-ion batteries only exhibit energy densities near ~150 Wh/kg, limiting the long-range driving of EVs with one charge and hindering their wide-scale commercial adoption.1-3 Recently, non-aqueous metal-O₂ batteries have drawn attention due to
APA, Harvard, Vancouver, ISO, and other styles
6

Mijajlovic, Milan. "Ab initio prediction of the conformation of solvated and adsorbed proteins." Thesis, University of Edinburgh, 2008. http://hdl.handle.net/1842/3173.

Full text
Abstract:
Proteins are among the most important groups of biomolecules, with their biological functions ranging from structural elements to signal transducers between cells. Apart from their biological role, phenomena related to protein behaviour in solutions and at solid interfaces can find a broad range of engineering applications such as in biomedical implants, scaffolds for artificial tissues, bioseparations, biomineralization and biosensors. For both biological and engineering applications, the functionality of a protein is directly related to its three-dimensional structure (i.e. conformation). Me
APA, Harvard, Vancouver, ISO, and other styles
7

DePristo, Mark Andrew. "Ab initio conformational sampling for protein structure determination, analysis, and prediction." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615942.

Full text
APA, Harvard, Vancouver, ISO, and other styles
8

Simons, Kim T. "Deciphering the protein folding code : ab initio prediction of protein structure /." Thesis, Connect to this title online; UW restricted, 1998. http://hdl.handle.net/1773/9234.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

Shi, Jingming. "Ab initio prediction of crystalline phases and their electronic properties : from ambient to extreme pressures." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSE1110/document.

Full text
Abstract:
Dans cette thèse nous utilisons des méthodes globaux de prédiction des structures cristallographiques combinés à des techniques de grande capacité de traitement de données afin de prédire la structure cristalline de différents systèmes et dans des conditions thermodynamiques variées. Nous avons réalisé des prédictions structurales utilisant l'analyse cristalline par optimisation par essaims particuliers (CALYPSO) combinés avec la Théorie Fonctionnel de la Densité (DFT) ce qui a permis de mettre en évidence la stabilité de plusieurs composés jusqu'à la inconnus dans le digramme de phases du sys
APA, Harvard, Vancouver, ISO, and other styles
10

McLean, Malcolm Arthur. "Potential energy functions and search routines for ab initio protein structure prediction." Thesis, University of Leeds, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.522963.

Full text
APA, Harvard, Vancouver, ISO, and other styles
More sources
You might also be interested in the extended bibliographies on the topic 'Ab initio prediction' for particular source types:
Dissertations / Theses
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography