Log in

Relevant bibliographies by topics / Theoretical study (DFT/B3LYP) / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Theoretical study (DFT/B3LYP).

Dissertations / Theses on the topic 'Theoretical study (DFT/B3LYP)'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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

Select a source type:

Consult the top 43 dissertations / theses for your research on the topic 'Theoretical study (DFT/B3LYP).'

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.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Alhabradi, Thuraya Faleh. "DFT Study of the Covalent Functionalization of Double Nitrogen Doped Graphene." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 2018. http://digitalcommons.auctr.edu/cauetds/120.

Full text

Abstract:

Covalent functionalization significantly enhances the utility of carbon nanomaterials for many applications. In this study, we investigated the functionalization of double nitrogen doped graphene by the addition of different alkyl and phenyl functional groups at N atoms in syn and anti-configurations. Density functional theory calculations at the B3LYP/def-SV(P) level were employed to understand the syn versus anti preference on functionalization. The bond lengths, bond angles, relative energies, deformation energies and HOMO-LUMO energy gaps, of the syn and anti-configurations of the function

APA, Harvard, Vancouver, ISO, and other styles

2

CIPRIANO, MARCOS LUIS ANTONIO. "Theoretical study of semiconductor heterojunctions for photo-and electro-catalysis." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2022. http://hdl.handle.net/10281/374415.

Full text

Abstract:

La presente tesi è centrata sul trattamento computazionale di ossidi di metalli di transizione e semiconduttori classici. L'interesse per questi materiali è dovuto alle loro proprietà elettroniche, ottiche e magnetiche e alla loro vasta gamma di applicazioni nella catalisi, nei dispositivi elettronici e nella foto ed elettrocatalisi. Una delle proprietà fondamentali di questi materiali è il gap di banda, che determina le proprietà ottiche, elettriche e chimiche. Da un punto di vista teorico, la metodologia più utilizzata per descrivere il gap di banda di questi materiali è la teoria funzionale

APA, Harvard, Vancouver, ISO, and other styles

3

Potente, Gabriele. "Theoretical study for CO2 methanation on nickel-based catalysts." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2021. http://amslaurea.unibo.it/24389/.

Full text

Abstract:

Among the catalytic reactions of CO2, the Sabatier reaction, or CO2 methanation reaction, is a suitable process for the conversion of carbon dioxide from point sources, like industrial flue gas, before it enters the atmosphere. Methane obtained through hydrogenation can be used both as a fuel or converted in high value-added chemicals. In this work, we carried out a theoretical study on CO2 interactions with nickel catalysts, using a density functional theory. Catalysts were treated with a “cluster” approach, in order to better understand the specific sites of adsorption. We modelled pure nick

APA, Harvard, Vancouver, ISO, and other styles

4

Fredriksson, Tore. "Carbon Nanotubes : A Theoretical study of Young's modulus." Thesis, Karlstads universitet, Fakulteten för hälsa, natur- och teknikvetenskap (from 2013), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-32351.

Full text

Abstract:

Carbon nanotubes have extraordinary mechanical, electrical, thermal andoptical properties. They are harder than diamond yet exible, have betterelectrical conductor than copper, but can also be a semiconductor or evenan insulator. These ranges of properties of course make carbon nanotubeshighly interesting for many applications. Carbon nanotubes are already usedin products as hockey sticks and tennis rackets for improving strength and exibility. Soon there are mobile phones with exible screens made fromcarbon nanotubes. Also, car- and airplane bodies will probably be mademuch lighter and strong

APA, Harvard, Vancouver, ISO, and other styles

5

Dumon, Alexandre. "Selective Alcohol Amination : theoretical Study for the Design of Innovative Heterogenerous Catalysts." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSEN020.

Full text

Abstract:

Les polyamines sont des intermédiaires industriels très importants, cependant leur production dépend du pétrole, d’un apport en hydrogène et de produits toxiques (HCN, HCl). Il est donc important de changer de matière première. Dans cette optique, nous visons ici à aminer des alcools biosourcés. Nous avons donc réalisé des calculs DFT afin de comprendre les étapes clés de l’amination d’alcools, pour en maitriser les principes et résultats.En particulier, nous avons montré que l’environnement chimique jouait un grand rôle pendant cette réaction : expérimentalement, le Nickel (Ni) est plus actif

APA, Harvard, Vancouver, ISO, and other styles

6

García, Melchor Maximiliano. "Theoretical Study on Pd-catalyzed Cross-Coupling Reactions." Doctoral thesis, Universitat Autònoma de Barcelona, 2012. http://hdl.handle.net/10803/96827.

Full text

Abstract:

D’ençà el seu descobriment, fa ja prop de tres dècades, les reaccions d’acoblament creuat C-C catalitzades per Pd han esdevingut una de les transformacions més poderoses dins la química organometàl·lica. De fet, tres dels desenvolupadors de les reaccions d’acoblament més emprades (reaccions de Heck, Suzuki i Negishi) van ésser guardonats l'any 2010 amb el premi Nobel de Química. El mecanisme general de les reaccions d'acoblament creuat C-C consisteix en tres etapes: addició oxidant, transmetal·lació, i eliminació reductiva. La millora d’una reacció comporta el coneixement profund del seu mecan

APA, Harvard, Vancouver, ISO, and other styles

7

Novell, Leruth Gerard. "Catalytic Ammonia Oxidation on Noble Metal Surfaces: A Theoretical Study." Doctoral thesis, Universitat Rovira i Virgili, 2008. http://hdl.handle.net/10803/9098.

Full text

Abstract:

This thesis is based on the study of ammonia oxidation on platinum group metals. The objectives of this thesis are accept or discard the diverse mechanisms proposed. Even suggest the most appropriate according to the data obtained. To carry out this work is necessary to know the geometry of each species that may exist on the surface of the catalyst and the transition states of the reactions that lead from one species (or combination of species) to another. This is know the key points of a reaction (activation energy and reaction enthalpy). With all data obtained was proposed a microkinetic mod

APA, Harvard, Vancouver, ISO, and other styles

8

Payton, John L. PhD. "The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study." Cleveland, Ohio : Case Western Reserve University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297.

Full text

Abstract:

Thesis (Doctor of Philosophy)--Case Western Reserve University, 2010<br>Department of Chemistry Title from PDF (viewed on 2010-05-25) Includes abstract Includes bibliographical references and appendices Available online via the OhioLINK ETD Center

APA, Harvard, Vancouver, ISO, and other styles

9

Szemjonov, Alexandra. "Mixed experimental/theoretical study of quantum dot sensitized solar cells." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066301/document.

Full text

Abstract:

Une approche mixte théorique/expérimentale a été utilisé pour analyser les composants semi-conducteurs des cellules solaires à boites quantiques, ainsi que les interfaces qui se forment entre eux. En ce qui concerne la partie théorique de cette thèse, tout d'abord on a identifié un protocole computationnel pour décrire les propriétés géométriques et électroniques du bulk et les surfaces de CdSe. Après, les nanoplaquettes CdSe de plusieurs épaisseurs et passivé par plusieurs ligands distincts ont été simulés. Ensuite, une hétéro-structure nanocristal - semi-conducteurs à large bande interdite a

APA, Harvard, Vancouver, ISO, and other styles

10

Lima, Benedicto Augusto Vieira. "Estudo teórico das propriedades de complexos de rutênio contendo ligantes bifosfina, mercaptoligantes, picolilnato e benzonitrila." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/75/75134/tde-09112015-163018/.

Full text

Abstract:

Neste trabalho foi feito o estudo teórico de complexos de rutênio de fórmula: cis-[RuCl2(NN)(PP)], [Ru(NS)(bipy)(PP)]+, [Ru(pic)(bipy)(PP)]+ e [RuCl(bCN)(bipy)(PP)]+, onde NN = 2,2\'-bipiridina (bipy), 4,4\'-dimetil-2,2\'-bipiridina (Mebipy) e 1,10-fenantrolina (phen); PP = 1,1-Bis(difenilfosfino)metano (dppm), 1,2-Bis(difenilfosfino)etano (dppe), 1,3-Bis(difenilfosfino)propano (dppp), 1,4-Bis(difenilfosfino)butano (dppb) e 1,1\'-Bis(difenilfosfino)ferroceno (dppf), NS = 2-mercaptopiridina (pyS), 2-mercaptopirimidina (prm), 4,6-dimetil-2-mercaptopirimidina (dmpm); pic = 2-picolinato; bCN = ben

APA, Harvard, Vancouver, ISO, and other styles

11

Motiu, Stefan. "A Theoretical Study for the Reactivation of O₂ Inhibited [Fe-Fe]-hydrogenase." Cleveland State University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1234364653.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Pouladsaz, Davoud. "From Interstellar Medium to Nanosurfaces: A Theoretical Study of Electronic Structure and Spectroscopic Properties of Molecules and Clusters." Doctoral thesis, Universitätsbibliothek Chemnitz, 2012. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-96529.

Full text

Abstract:

This work tries to show the significant competence and functionality of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) as theoretical approaches, supporting experimental measurements in various fields of physics from astrophysics to surface science, to study the electronic structure and spectroscopic properties of molecules and clusters: Silicon nanocrystals: Due to their optical properties, silicon nanocrystals have attracted considerable attention in astrophysics. In this work, the optical properties of H-passivated silicon nanocrystals are determined

APA, Harvard, Vancouver, ISO, and other styles

13

Alshahrani, Sahar. "A Theoretical Study of the Electronic Structures of Tetrahedral Boron-Halogen Complexes." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 2019. http://digitalcommons.auctr.edu/cauetds/180.

Full text

Abstract:

This study addresses the structure and the bonding in the family of tetrahedral boranes. The specific molecules studied are the series B4X4 (X=H, F, Br, Cl, I), the series B4BrCl3, B4Br2Cl2, and B4Br3Cl and tetra-tert-butyl-tetraborane, t-Bu4B4. The research presented herein employs the Hartree-Fock Self Consistent Field (HFSCF), the Moller-Plesset second-order perturbation theory (MP2), and the Density Function Theory (DFT). A variety of basis sets was employed. Our calculations are the first theoretical studies of B4Br4, B4I4, B4BrCl3, B4Br2Cl2, and B4Br3Cl, and are also the first calculatio

APA, Harvard, Vancouver, ISO, and other styles

14

Bozkaya, Ugur. "Theoretical Study Of Thermal Rearrangements Of 2-alkylidenecyclopenta-1,3-diyl Biradicals." Phd thesis, METU, 2011. http://etd.lib.metu.edu.tr/upload/12613301/index.pdf.

Full text

Abstract:

Thermal rearrangements of Berson TMMs have been investigated. For this purpose, the potential energy surface of the singlet S state has been explored to test Benson&rsquo<br>s Schemes 1-2 (Figure 1.10 and 1.11). It is verified that the enyne 9c plays a central role in connecting the two portions of the reaction path (Berson Schemes 1 and 2). Connectivity of successive minima on a given surface has been verified by intrinsic reaction coordinate (IRC) computations. Density functional theory (DFT) and multiconfiguration self consistent field (MCSCF) methods have been employed for these purposes.

APA, Harvard, Vancouver, ISO, and other styles

15

Das, Tilak. "Theoretical study of the electronic and optical properties of photocatalytic inorganic materials." Nantes, 2012. https://archive.bu.univ-nantes.fr/pollux/show/show?id=36d13bbd-da38-4786-b15f-2ca9980ba8f4.

Full text

Abstract:

L’irradiance solaire journalière reçue à la surface de la terre, en l’absence de nuages, est d’environ 250 W/m2. La conversion d’une partie de cette source d’énergie inépuisable est d’un intérêt immédiat pour notre vie de tous les jours. Au cours des quatre dernières décennies, un nombre important de travaux, consacrés à la photocatalyse, a été réalisé dans un contexte lié aux problèmes énergétiques et environnementaux mondiaux. Cette thèse est dédiée à l’étude théorique de matériaux semi-conducteurs, prometteurs pour des applications dans le domaine de la photocatalyse. Plus précisément, ce m

APA, Harvard, Vancouver, ISO, and other styles

16

Ricca, Chiara. "Combined theoretical and experimental study of the ionic conduction in oxide-carbonate composite materials as electrolytes for solid oxide fuel cells (SOFC)." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066623/document.

Full text

Abstract:

Les composites oxyde-carbonate pourraient constituer des électrolytes pour les SOFC fonctionnant entre 400-600°C car ils attendent une conductivité de 0,1 S/cm à 600°C. Une meilleure compréhension de l'origine de leurs performances est à ce jour nécessaire. Pour y parvenir, une approche combinée théorique et expérimentale a été développée. La conductivité, mesurée à travers la SIE, a été étudiée en fonction de la phase oxyde ou carbonate et de l'atmosphère de travail. Les résultats sur les composite de CeO2 ou YSZ ont montré que seule l'interface peut expliquer des observations surprenantes. D

APA, Harvard, Vancouver, ISO, and other styles

17

Sabater, Carlos. "Theoretical and experimental study of electronic transport and structure in atomic-sized contacts." Doctoral thesis, Universidad de Alicante, 2013. http://hdl.handle.net/10045/31544.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

López, Fernández Xavier. "Theoretical Study of the Basicity and the Redox Properties of Heteropolyanions." Doctoral thesis, Universitat Rovira i Virgili, 2003. http://hdl.handle.net/10803/9069.

Full text

Abstract:

La tesi que porta per títol "Theoretical Study of the Basicity and the Redox Properties of Heteropolyanions" ofereix informació complementària a la comunitat científica relacionada amb la química de coordinació amb metalls de transició en general, i particularment a experts en òxids metàl·lics d'elevada nuclearitat, o polioxometal·lats (POMs). Els POMs poden encapsular selectivament espècies iòniques i catalitzar força reaccions orgàniques, també són agents blanquejadors de la polpa de fusta respectuosos amb el medi ambient, funcionen com a membranes, sensors, etc. En el futur, podrien ser apl

APA, Harvard, Vancouver, ISO, and other styles

19

Mohsen, Oftadeh, and Barati Bahman. "Theoretical study of 1 and 4 benzoquinone and difluoro derivatives of benzoquinone on zinc oxide nano particles by dft method." Thesis, Видавництво СумДУ, 2011. http://essuir.sumdu.edu.ua/handle/123456789/20545.

Full text

Abstract:

This study investigates some aspects of interaction between 1 and 4 benzoquinone (BQ) and fluoro derivatives of 1, 4-BQ on surface of zinc oxide nanopatricles theoretically with using density functional method (B3LYP) and 6-31G as basis set. The significant quantities include HOMO, LUMO, chemistry potential, hardness and dipole moment have been computed and compared. The highest gap energy and the most hardness can be referred to the 1, 4- difluoro benzoquinone compared with two another derivatives, 2,5- and 2,6- difluoro benzoquinone. This interaction showed that these groups stabilize the r

APA, Harvard, Vancouver, ISO, and other styles

20

Lacerda, Luis Henrique da Silveira. "INVESTIGAÇÃO TEÓRICA DOS MATERIAIS ZnO:Ba E (Ba, Zn)TiO3." UNIVERSIDADE ESTADUAL DE PONTA GROSSA, 2015. http://tede2.uepg.br/jspui/handle/prefix/2037.

Full text

Abstract:

Made available in DSpace on 2017-07-24T19:37:53Z (GMT). No. of bitstreams: 1 Luis Lacerda.pdf: 6157407 bytes, checksum: 67f47ee9ce5d908521ba3d0455add580 (MD5) Previous issue date: 2015-03-09<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior<br>Semiconductors materials are largely employed on development of innumerous optical and electronic due to their electronic, optical, ferroelectric and structural properties. Among the semiconductors materials stand out the zinc oxide (ZnO) and the barium titanate (BaTiO3) once shows excellent properties allied to low cost to obtaining. The

APA, Harvard, Vancouver, ISO, and other styles

21

Hörmann, Nicolas Georg [Verfasser]. "Properties of Li2FeSiO4 and other electrode materials of batteries: A theoretical study based on atomistic modelling using DFT / Nicolas Georg Hörmann." Ulm : Universität Ulm. Fakultät für Naturwissenschaften, 2016. http://d-nb.info/1093557974/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

GALLINO, FEDERICO. "A combined computational and experimental study of spectroscopic evidences by dopants and defects in semiconducting and insulating oxides." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2012. http://hdl.handle.net/10281/28403.

Full text

Abstract:

The main objective and the major value of this work is to provide a combined setup of theoretical and experimental techniques to simulate and measure a number of properties altered and/or induced by defects in three representative and technologically relevant oxides: zinc oxide (ZnO), zirconium dioxide (ZrO2) and magnesium oxide (MgO). Zinc oxide and zirconium dioxide are wide-gap semiconductors with a vast set of technological applications generally related to the inclusion of defects and impurities and spanning from optoelectronics to spintronics devices and photocatalysis. They are the su

APA, Harvard, Vancouver, ISO, and other styles

23

Wischert, Raphael. "Theoretical and experimental study of defect sites on partially hydrated γ-alumina : stability, reactivity towards small molecules and implications for single-site catalysts". Lyon, Ecole normale supérieure, 2010. http://www.theses.fr/2010ENSL0590.

Full text

Abstract:

Quand des alumines de transition (gamme et delta) sont prétraitées à hautes températures (au dessus de 400°C) des « défauts » de surface avec une très forte acidité de Lewis sont formés. Leur densité atteint un maximum pour une température de prétraitement de 700°C, puis elle décroit à plus haute température. En combinant des calculs DFT (réactivité et spectroscopie) et des expériences (IR, RMN, DRX et études de réactivité) la structure, la stabilité et la réactivité de ces site envers des petites molécules sondes (N2, H2 et CH4) ont été étudiés en tenant compte de l’hydratation de la surface

APA, Harvard, Vancouver, ISO, and other styles

24

Fernández, Villanueva Estefanía. "Theoretical Study of the Geometrical, Electronic and Catalytic properties of Metal Clusters and Nanoparticles." Doctoral thesis, Universitat Politècnica de València, 2020. http://hdl.handle.net/10251/135277.

Full text

Abstract:

[ES] Dado su tamaño subnanométrico, los clusters metálicos están regidos por el confinamiento cuántico, lo que les hace más "moleculares" y menos "metálicos". En consecuencia, manifiestan propiedades que difieren con respecto a las de partículas más grandes del mismo elemento, y que a menudo son ventajosas para la catálisis de reacciones específicas. Además, su menor tamaño los hace más económicos, con una mayor superficie expuesta. Todo ello hace que los clusters sean opciones muy interesantes en catálisis, y su estudio, síntesis y aplicación ha crecido continuamente desde su descubrimiento e

APA, Harvard, Vancouver, ISO, and other styles

25

Sanz, Garcia Juan. "Theoretical study of new nitrosyl ruthenium complexes : mechanisms of photoisomerization and photorelease of NO." Thesis, Toulouse 3, 2016. http://www.theses.fr/2016TOU30160/document.

Full text

Abstract:

Au cours des dernières années, l'intérêt pour les complexes métalliques à ligand nitrosyle n'a pas cessé de croître dans les communautés pharmaceutique, chimique et en science des matériaux. Cet intérêt s'explique par leurs uniques propriétés physico-chimiques, plus concrètement par leur réponse aux perturbations lumineuses. Sous irradiation, ces composés sont capables de libérer NO, molécule qui a un rôle important dans le système vasculaire, ainsi que dans d'autres systèmes physiologiques importants. Ce n'est donc pas surprenant que de telles molécules aient attiré l'attention de la communau

APA, Harvard, Vancouver, ISO, and other styles

26

Jiménez, Halla José Óscar Carlos. "Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction." Doctoral thesis, Universitat de Girona, 2009. http://hdl.handle.net/10803/7942.

Full text

Abstract:

En aquesta tesi s'han estudiat mecanismes de reaccions de cicloanulació en carbens de Fischer a través de mètodes teòrics, concretament fent servir el nivell de teoria B3LYP/(Wachters' basis / 6-31G**). Els alcoxi- i amino carbens de pentacarbonil crom, ja siguin vinílics o aromàtics, reaccionen amb acetilè per produir fenols, naftols o derivats ciclopentadiè o indè substituïts amb el Cr(CO)3 coordinat, d'una manera regioselectiva. L'objectiu d'aquest treball és discutir ambudes reaccions competitives particularment a la reacció de Dötz, la qual durant els darrers anys ha estat explorada exper

APA, Harvard, Vancouver, ISO, and other styles

27

Acuña-Parés, Ferran. "Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts." Doctoral thesis, Universitat de Girona, 2016. http://hdl.handle.net/10803/398411.

Full text

Abstract:

One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen from water is considered the most promising energy carrier. In the natural photosynthesis the solar energy is stored into the carbohydrate chemical bonds derived from water and CO2. The key step of this process is the photo-oxidation of H2O molecules into O2, which provides the protons and electrons needed to produce H2. A detailed knowledge of the reaction mechanisms res

APA, Harvard, Vancouver, ISO, and other styles

28

Lugo, Preciado Jesus Gustavo. "Dynamics of ligands on gold surfaces to obtain Janus nanoclusters : a theoretical and experimental investigation." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066570/document.

Full text

Abstract:

Une étude théorique couplée à une partie expérimentale a été entreprise sur la dynamique de l'échange de ligand sur des surfaces de nanoclusters (GNC) dans le but de montrer qu'il était possible de contrôler les propriétés structurales et optiques de GNC à travers la composition de la couronne de ligand. Nos études de calcul ont été effectuées par la théorie fonctionnelle de la densité en chimie quantique (approche Kohn - Sham). Nous avons analysé les principales caractéristiques UV - Visible des spectres calculés par TD - DFT / niveau de CAMB3LYP pour les clusters métalliques Au13, Au25 et Au

APA, Harvard, Vancouver, ISO, and other styles

29

Rönnby, Karl. "Quantum Chemical Feasibility Study of Methylamines as Nitrogen Precursors in Chemical Vapor Deposition." Thesis, Linköpings universitet, Kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-132812.

Full text

Abstract:

The possibility of using methylamines instead of ammonia as a nitrogen precursor for the CVD of nitrides is studied using quantum chemical computations of reaction energies: reaction electronic energy (Δ𝑟𝐸𝑒𝑙𝑒𝑐) reaction enthalpy (Δ𝑟𝐻) and reaction free energy (Δ𝑟𝐺). The reaction energies were calculated for three types of reactions: Uni- and bimolecular decomposition to more reactive nitrogen species, adduct forming with trimethylgallium (TMG) and trimethylaluminum (TMA) followed by a release of methane or ethane and surface adsorption to gallium nitride for both the unreacted ammonia or methy

APA, Harvard, Vancouver, ISO, and other styles

30

Mishra, Rohan. "First Principles Study of Double Perovskites and Group III-V Compounds." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1345489862.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Lugo, Preciado Jesus Gustavo. "Dynamics of ligands on gold surfaces to obtain Janus nanoclusters : a theoretical and experimental investigation." Electronic Thesis or Diss., Paris 6, 2016. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2016PA066570.pdf.

Full text

Abstract:

Une étude théorique couplée à une partie expérimentale a été entreprise sur la dynamique de l'échange de ligand sur des surfaces de nanoclusters (GNC) dans le but de montrer qu'il était possible de contrôler les propriétés structurales et optiques de GNC à travers la composition de la couronne de ligand. Nos études de calcul ont été effectuées par la théorie fonctionnelle de la densité en chimie quantique (approche Kohn - Sham). Nous avons analysé les principales caractéristiques UV - Visible des spectres calculés par TD - DFT / niveau de CAMB3LYP pour les clusters métalliques Au13, Au25 et Au

APA, Harvard, Vancouver, ISO, and other styles

32

Labarrière, Luc. "Spectroscopic properties of environmental relevant systems : 2’,3-dihydroxyflavone-ion complexes and polycyclic aromatic hydrocarbons : a joint experimental and theoretical study." Electronic Thesis or Diss., Université de Lille (2022-....), 2022. http://www.theses.fr/2022ULILR069.

Full text

Abstract:

Ce manuscrit présente les résultats d'une étude expérimentale et théorique de deux systèmes moléculaires d'intérêt environnemental : la 2',3-dihydroxyflavone (2'3HF) et les hydrocarbures aromatiques polycycliques (HAP). Ces systèmes ont été étudiés par une combinaison de techniques de spectroscopies électroniques (absorption et fluorescence) et de calculs de chimie quantique (DFT et TD-DFT). Dans une première partie de cette thèse, il est montré que la 2'3HF présente des propriétés acido-basiques singulières par rapport aux autres flavonols. La diminution de plusieurs unités de la valeur du pK

APA, Harvard, Vancouver, ISO, and other styles

33

Oltean, Mircea. "Etude théorique de la réactivité chimique : des nano-objets au suivi de l'entropie par métadynamique." Phd thesis, Grenoble, 2010. http://www.theses.fr/2010GRENV077.

Full text

Abstract:

The most theoretical method used to study the chemical reactivity is the search for stationary points of potential energy surface. But the increasing size of systems studied increases system flexibility and simulation's including the dynamic aspect becomes necessary. In this manuscript, we study various chemical problems. We have modeled the molecular switches and rotors. We tested for these systems as well as the interaction cryptophane-small molecules, where weak interactions play an important role, the validity of the DFT-D. From a viewpoint of chemical reactivity, we studied a cycloadditio

APA, Harvard, Vancouver, ISO, and other styles

34

Salvà, Salvà Antoni. "Estudio teórico de la reaccionabilidad de compuestos modelo de la vitamina B6 con aminas." Doctoral thesis, Universitat de les Illes Balears, 2006. http://hdl.handle.net/10803/9450.

Full text

Abstract:

S'han realitzat càlculs PM3 i DFT (B3LYP/6-31+G*) per tal de descriure els perfils de reacció de la formació de la base de Schiff entre un compost anàlog del 5'-fosfat de piridoxal i una amina, i de la transiminació. Es descriu també un estudi de la topologia de la funció densitat de càrrega de les estructures DFT segons la teoria de Bader AIM.<br/> Els detalls dels mecanismes destaquen el paper fonamental de la molècula d'aigua i dels grups polars per a la formació d'estructures de transició concertades associades a transferències d'hidrogen i per proporcionar l'estabilització als intermedis

APA, Harvard, Vancouver, ISO, and other styles

35

Houwaart, Torsten. "Cobalt porphyrins on coinage metal surfaces - adsorption and template properties." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0927.

Full text

Abstract:

Cette thèse est une étude théorique sur la interface de porphyrine de cobalt avec des surfaces métalliques avec le code VASP DFT. Le cadre DFT nécessaire a été introduit dans le chapitre 1. La structure de la jBardeen, une programme ecrit en Java, pour la simulation de la STM est expliqué dans le chapitre 2 et le code source est jointe en annexe. Une étude de l'adsorption de CoTPP sur les surfaces métalliques a été entrepris dans le chapitre 3. Différents paramètres de calcul ont été évalués: Le site d'adsorption et de la géométrie à la fois la molécule et la surface ont été étudiés par rappor

APA, Harvard, Vancouver, ISO, and other styles

36

Hung, Chih-ting, and 洪芷庭. "Development of Multi-Coefficient DFT, Theoretical Study of Molecules Containing Xe-N multiple bonds, and Theoretical Prediction of the ClOOCl Spectra." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/45554388010180902492.

Full text

Abstract:

碩士<br>國立中正大學<br>化學所<br>97<br>In chapter one, We have tested several recently developed density functional methods, including M05, M05-2X, M06, M06-2X and double-hybrid density functionals, using the multi-coefficient density functional theory (MC-DFT) approach for the performance on thermochemical kinetics. The results indicated that in most cases, the accuracy can be significantly improved by using more than one basis set, and the same level of accuracy can be reached using less expensive basis set combinations. The three combinations pdz/MG3S, pdz/ptz/apdz, and pc1/pc2/apc1 are especially at

APA, Harvard, Vancouver, ISO, and other styles

37

Pouladsaz, Davoud. "From Interstellar Medium to Nanosurfaces: A Theoretical Study of Electronic Structure and Spectroscopic Properties of Molecules and Clusters." Doctoral thesis, 2011. https://monarch.qucosa.de/id/qucosa%3A18726.

Full text

Abstract:

This work tries to show the significant competence and functionality of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) as theoretical approaches, supporting experimental measurements in various fields of physics from astrophysics to surface science, to study the electronic structure and spectroscopic properties of molecules and clusters: Silicon nanocrystals: Due to their optical properties, silicon nanocrystals have attracted considerable attention in astrophysics. In this work, the optical properties of H-passivated silicon nanocrystals are determined

APA, Harvard, Vancouver, ISO, and other styles

38

Prata, Amílcar Duque. "Fotoquímica de Tetrazolonas: Um Estudo Teórico." Master's thesis, 2020. http://hdl.handle.net/10316/92491.

Full text

Abstract:

Dissertação de Mestrado em Química apresentada à Faculdade de Ciências e Tecnologia<br>Os compostos tetrazólicos apresentam aplicações em áreas que se estendem da Química Medicinal até à indústria de materiais energéticos. As tetrazolonas incluem-se na família de compostos tetrazólicos, e distinguem-se por formarem um grupo carbonilo com o carbono do anel tetrazólico.A fotoquímica destes compostos foca-se na clivagem do anel, apresentando, na maioria dos casos, azidas, isocianatos e aziridinas como produtos finais, estando descritas, no entanto, várias vias reacionais alternativas. Estas vias

APA, Harvard, Vancouver, ISO, and other styles

39

Wu, Jyun-Yi, and 吳軍毅. "Theoretical Investigation of Ammonia Thermal Desorption and Oxidation on RuO2(110): A Combined DFT and Microkinetic Study." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/56552240794286027746.

Full text

Abstract:

碩士<br>國立臺灣科技大學<br>化學工程系<br>99<br>We combined the DFT calculations and microkinetic modeling to simulate the TDS spectra of NH3, O2, and H2O and predict the formation rates of ammonia oxidation products including N2, NO, and N2O with various conditions on the RuO2(110) surface. In the TDS simulation, we considered several coverages of all the three adsorbents to calculate the desorption rate which is function of temperature. Especially, we examined the role of pre-exponential factors which were determined with statistic thermodynamic treatment or were set as convention assumption of 1013 s-

APA, Harvard, Vancouver, ISO, and other styles

40

Zhang, Liang 1986. "Theoretical study of correlation between structure and function for nanoparticle catalysts." Thesis, 2014. http://hdl.handle.net/2152/28338.

Full text

Abstract:

The science and technology of catalysis is more important today than at any other time in our history due to the grand energy and environment challenges we are facing. With the explosively growth of computation power nowadays, computer simulation can play an increasingly important role in the design of new catalysts, avoiding the costly trail-and-error attempts and facilitating the development cycle. The goal to inverse design of new materials with desired catalytic property was once far off, but now achievable. The major focus of this dissertation is to find the general rules that govern the

APA, Harvard, Vancouver, ISO, and other styles

41

Chao, Wei-Cheng, and 趙偉成. "DFT Theoretical Study of Substituent Effect on Carbazole-Derived Organics as Electron-Hole Transport Layer Materials in OLED." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/99868947240090309294.

Full text

Abstract:

碩士<br>國立成功大學<br>化學系碩博士班<br>96<br>In this study, we chose the 1,4-bis(carbazolyl)benzene as the core moiety of the molecule,which with high thermal stability,and conjugated with different substituent groups , including diphenylamine , phenyl , diphenyl , methyl , -F and -NO2 . To use the DFT B3LYP/6-31G* basic set in Gaussian98 program, to investigate the influences of the hole-transporting property of the molecules when conjugated with different substituent groups. When molecules conjugated with the diphenylamine , phenyl , biphenyl and methyl , the HOMO level will rise , and the order was :

APA, Harvard, Vancouver, ISO, and other styles

42

"Theoretical study of three-centered hydrogen bonds (TCHBs) in DNA dimers and trimers ion radicals: DFT and NBO studies." 2005. http://library.cuhk.edu.hk/record=b5892565.

Full text

Abstract:

Ma Nap Tak.<br>Thesis submitted in: December 2004.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2005.<br>Includes bibliographical references (leaves 109-114).<br>Abstracts in English and Chinese.<br>ABSTRACT (ENGLISH) --- p.iii<br>ABSTRACT (CHINESE) --- p.iv<br>ACKNOWLEDGMENTS --- p.v<br>ABBREVIATION --- p.vi<br>TABLE OF CONTENTS --- p.vii<br>LIST OF FIGURES --- p.x<br>LIST OF TABLES AND GRAPHS --- p.xii<br>Chapter CHAPTER 1 --- Introduction and Background --- p.1<br>Chapter 1.1 --- Introduction --- p.1<br>Chapter 1.2 --- Hydrogen bonds (H-bonds) in DNA --- p.2<br>Chapter 1.

APA, Harvard, Vancouver, ISO, and other styles

43

Singh, Vijay Ramdin. "First Principles Study of Electronic Structure and Magnetism in Functional Materials." Thesis, 2019. http://hdl.handle.net/10821/8310.

Full text

Abstract:

In the present thesis work, we have employed rst principles calculations based on density functional theory (DFT) to understand the electronic structure and magnetism of several functional materials. We have studied the magnetic property of the rare-earth based intermetallic compound Gd2In which is a rather unique system where both localized 4f electrons as well as itinerant 5d electrons all originating from Gd are responsible for its novel magnetic property with hardly any role of In s, p electrons. In particular, analysing the response of Gd 4f and 5d moments in a magnetic eld using xed s

APA, Harvard, Vancouver, ISO, and other styles

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!