Log in

Relevant bibliographies by topics / Theoretical Study - Thermochemistry - Molecules / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Theoretical Study - Thermochemistry - Molecules.

Dissertations / Theses on the topic 'Theoretical Study - Thermochemistry - Molecules'

Author: Grafiati

Published: 7 September 2023

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

Select a source type:

Consult the top 50 dissertations / theses for your research on the topic 'Theoretical Study - Thermochemistry - Molecules.'

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

Rudbeck, Maria. "The Beauty of the Bitter Devils : A Theoretical Study on Phosphate Molecules." Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-65090.

Full text

Abstract:

Phosphate transfer reactions are catalyzed by a large number of enzymes comprising kinases, mutases and phosphatases. These enzymes play a fundamental role in controlling numerous life processes and it is therefore important to understand the origin of their potent catalytic power. An example is the Ca2+-ATPase. In the E2P-state, this enzyme hydrolyses the phosphorylated amino acid, Asp351, 106 to 107 fold faster than when the model compound, acetyl phosphate, is hydrolyzed in in water.This thesis explores the catalytic power of Ca2+-ATPase using theoretical method based on quantum mechanics.

APA, Harvard, Vancouver, ISO, and other styles

2

Lowis, D. R. "Application of theoretical methods to the study of small molecules in solution." Thesis, University of Oxford, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240696.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Hayashi, Shinsuke. "Theoretical study of electronic structure and spectroscopy of molecules containing metallic atoms." Phd thesis, Université Paris-Est, 2008. http://tel.archives-ouvertes.fr/tel-00462184.

Full text

Abstract:

In this work we have investigated the electronic properties of several types of molecular systems involving a metallic element. Our motivation for such applications on metallic compounds was to obtain an accurate description of close lying electronic states, in which the relativistic effects of heavy atoms are known to be important. Thus various approaches and methods have been employed to treat these effects, including the multi-configurational method, with atomic pseudopotentials and large basis sets. In the first study, we have determined the properties of the low lying electronic states of

APA, Harvard, Vancouver, ISO, and other styles

4

Hu, Wei. "Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-185947.

Full text

Abstract:

In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. The enhancement in SERS was also studied by employing the time-dependent density functional theory. Furthermore, we studied some properties of the interface, such as the stability of the adsorbates

APA, Harvard, Vancouver, ISO, and other styles

5

Omoto, Kiyoyuki. "Theoretical Study of Orbital Interactions in Organic Molecules and in Organic Reactions." Kyoto University, 1999. http://hdl.handle.net/2433/181792.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Climent, Biescas Claudia. "Theoretical study of excited states in molecules and molecular aggregates relevant for optoelectronic applications." Doctoral thesis, Universitat de Barcelona, 2017. http://hdl.handle.net/10803/462831.

Full text

Abstract:

In this thesis, different organic and organometallic molecules with interest for optoelectronic applications have been studied from a computational standpoint. The work presented in this thesis belongs to the molecular quantum chemistry field and in particular to the investigation of the low- lying electronic excited states involved in the target photophysical processes. Chapter 1 is devoted to the study of the absorption process of several organic dyes with potential application in dye-sensitized solar cells (DSSCs). In particular, the influence of the nature of the π- bridge in donor-acce

APA, Harvard, Vancouver, ISO, and other styles

7

Naka, Kazunari. "Theoretical Study of Solvent Fluctuation Effect on the Electronic Structure of Molecules in Solution." 京都大学 (Kyoto University), 1999. http://hdl.handle.net/2433/181978.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Sun, Tao. "A Combined Photoelectrochemical and Theoretical Study to Understand Adsorption Properties of Organic Molecules on TiO2 Surfaces." Thesis, Griffith University, 2015. http://hdl.handle.net/10072/366761.

Full text

Abstract:

Titanium dioxide (TiO2) has been widely used in industry as a photocatalyst due to its superior photoactivity, high photo- and chemical-stability, non-toxicity, abundance, and low cost. Many of its applications in clean energy generation and environmental remediation involve interactions between organic species and TiO2 materials. Such interactions not only depend on the intrinsic properties of TiO2, but also on its surfaces structure. Specifically, the capacity of the TiO2 surface to adsorb organic species is vital for TiO2 photocatalytical performance. Understanding the adsorption properties

APA, Harvard, Vancouver, ISO, and other styles

9

Liu, Hainan. "Theoretical study of electron collisions with NO2 and N2O molecules for control and reduction of atmospheric pollution." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPAST030.

Full text

Abstract:

Cette thèse présente des recherches théoriques sur la diffusion électronique avec deux molécules polyatomiques d’intérêt pour la pollution atmosphérique, les molécules NO2 et N2O. En ce qui concerne la molécule NO2, nous étudions l’excitation vibrationnelle entre les niveaux les plus bas des états électroniques fondamentaux de cette molécule. Le calcul est effectué par une approche qui combine l’approximation des modes normaux pour les états vibrationnels du NO2, le code de la UK R-matrice pour obtenir la électron-molécule S-matrice pour les géométries fixes de la cible et la « vibrational fra

APA, Harvard, Vancouver, ISO, and other styles

10

Petit, Andrew S. "Monte Carlo Methods for the Study of the Ro-Vibrational States of Highly Fluxional Molecules." The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1366136698.

Full text

APA, Harvard, Vancouver, ISO, and other styles

11

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

12

Samanta, Susruta [Verfasser]. "Theoretical Study of the Interaction of Amphiphilic Block Co-Polymers with Biological Interfaces and Small Molecules / Susruta Samanta." Bremen : IRC-Library, Information Resource Center der Jacobs University Bremen, 2013. http://d-nb.info/1037011961/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Risoud, François. "Theoretical study of attosecond dynamics in atoms and molecules using high-order harmonic generation as a self-probe." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066234/document.

Full text

Abstract:

Dans cette thèse, j'ai étudié théoriquement l'interaction d'atomes et de molécules avec des impulsions laser brèves, intenses et basse-fréquences. En insistant sur la phase spectrale, nous utilisons la génération d'harmoniques d'ordres élevés comme processus auto-sonde pour étudier les dynamiques attoseconde. Nous résolvons l'équation de Schrödinger avec des modèles simples, numériquement ou en utilisant une théorie semi-analytique, nous permettant ainsi d'obtenir des informations approfondies sur les processus physiques mis en jeu, à travers des explications intuitives, tout en gardant une pr

APA, Harvard, Vancouver, ISO, and other styles

14

Singh, Namrata. "A Synthetic, Electronic and Theoretical study on the interaction of Quadruply bonded Molybdenum and Tungsten delta orbitals with organic pi systems in Monomeric, Dimeric and Trimeric units." The Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=osu1244582769.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Desruisseaux, Claude. "The electrophoretic properties of end-labeled DNA molecules in gels, polymer solutions and free-solutions, a theoretical and experimental study." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2000. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape2/PQDD_0017/NQ48096.pdf.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Abdalla, Sahar Verfasser], and Michael [Akademischer Betreuer] [Springborg. "Theoretical study of the effects of media of the properties of finite sytems : molecules and clusters / Sahar Abdalla. Betreuer: Michael Springborg." Saarbrücken : Saarländische Universitäts- und Landesbibliothek, 2012. http://d-nb.info/105255136X/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Abdalla, Sahar [Verfasser], and Michael [Akademischer Betreuer] Springborg. "Theoretical study of the effects of media of the properties of finite sytems : molecules and clusters / Sahar Abdalla. Betreuer: Michael Springborg." Saarbrücken : Saarländische Universitäts- und Landesbibliothek, 2012. http://d-nb.info/105255136X/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

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

19

Dulitz, Katrin. "Towards the study of cold chemical reactions using Zeeman decelerated supersonic beams." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:61e0aa71-b827-455e-a30e-812d1441e22b.

Full text

Abstract:

Zeeman deceleration is an experimental technique which allows for the manipulation of open-shell atoms and molecules in a supersonic beam thus producing mK-cold, velocity-tunable beams of particles in selected quantum states. The method relies on the Zeeman interaction between paramagnetic particles and time-varying, inhomogeneous magnetic fields generated by pulsing high currents through an array of solenoid coils. This thesis describes the construction and implementation of a supersonic beam setup including a 12-stage Zeeman decelerator. The Zeeman decelerator follows an original design that

APA, Harvard, Vancouver, ISO, and other styles

20

Cernuto, Andrea. "Dissociative charge transfer of organic molecules induced by collisions with the He+ cation. A joint experimental and theoretical study of relevance for the interstellar medium evolution." Doctoral thesis, Università degli studi di Trento, 2017. https://hdl.handle.net/11572/368436.

Full text

Abstract:

Collisions with He+ are an important pathway for the destruction of complex organic molecules in the interstellar medium (ISM). We have carried out dissociative charge transfer reactions of He+ with two oxygen containing organic molecules, ubiquitous in ISM: dimethyl ether (DME, CH3OCH3 ) and methyl formate (MF, HCOOCH3). Since they have a prebiotic relevance, several models were developed to explain how these molecules are formed and destroyed in the ISM. The reactions have been investigated by using the home-built Guided-Ion Beam Mass Spectrometer (GIB-MS) apparatus. Absolute cross sections

APA, Harvard, Vancouver, ISO, and other styles

21

Cernuto, Andrea. "Dissociative charge transfer of organic molecules induced by collisions with the He+ cation. A joint experimental and theoretical study of relevance for the interstellar medium evolution." Doctoral thesis, University of Trento, 2017. http://eprints-phd.biblio.unitn.it/2658/1/TESIdef_CERNUTO.pdf.

Full text

Abstract:

Collisions with He+ are an important pathway for the destruction of complex organic molecules in the interstellar medium (ISM). We have carried out dissociative charge transfer reactions of He+ with two oxygen containing organic molecules, ubiquitous in ISM: dimethyl ether (DME, CH3OCH3 ) and methyl formate (MF, HCOOCH3). Since they have a prebiotic relevance, several models were developed to explain how these molecules are formed and destroyed in the ISM. The reactions have been investigated by using the home-built Guided-Ion Beam Mass Spectrometer (GIB-MS) apparatus. Absolute cross sections

APA, Harvard, Vancouver, ISO, and other styles

22

Bauzá, Riera Antonio. "On the Importance of σ-/π-Hole Interactions in Chemistry and Biochemistry". Doctoral thesis, Universitat de les Illes Balears, 2017. http://hdl.handle.net/10803/402213.

Full text

Abstract:

Esta tesis doctoral se enmarca dentro del estudio de las interacciones no covalentes denominadas "no convencionales", también conocidas como interacciones σ-/π-hole. Su estructura está compuesta por un primer capítulo dedicado al análisis del Estado del arte (Capítulo 1) el cual proporciona una visión general de la química supramolecular “no convencional”, seguido de tres capítulos principales (Capítulos 2 a 4), cada uno dedicado al análisis de una interacción en concreto. Estos capítulos son: Interacciones Tetrel bond (2), Interacciones Pnicogen bond (3) y finalmente Interacciones Aerogen bon

APA, Harvard, Vancouver, ISO, and other styles

23

Pouladsaz, Davoud [Verfasser], Michael [Akademischer Betreuer] Schreiber, Michael [Gutachter] Schreiber, and Gotthard [Gutachter] Seifert. "From Interstellar Medium to Nanosurfaces: A Theoretical Study of Electronic Structure and Spectroscopic Properties of Molecules and Clusters / Davoud Pouladsaz ; Gutachter: Michael Schreiber, Gotthard Seifert ; Betreuer: Michael Schreiber." Chemnitz : Universitätsbibliothek Chemnitz, 2012. http://d-nb.info/121262713X/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Rérat, Michel. "Methode invariante de jauge pour le calcul de proprietes magnetiques : applications a de petites molecules." Paris 6, 1987. http://www.theses.fr/1987PA066024.

Full text

Abstract:

Developpement d'une technique de calcul des proprietes magnetiques qui combine les avantages des methodes classiques tenant compte de la correlation electronique et qui conserve l'invariance de jauge de la methode des polynomes par un systeme de compensation interne. Calcul des corrections rovibroniques, decrites analytiquement par la methode des perturbation, pour des molecules diatomiques (h::(2), co) pour une comparaison des resultats theoriques et experimentaux

APA, Harvard, Vancouver, ISO, and other styles

25

Mouawad, Lena. "Monte Carlo simulations and a theoretical study of the damage induced by ionizing particles at the macroscopic scale as well as the molecular scale." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAE009/document.

Full text

Abstract:

Le travail présenté dans cette thèse se place dans le contexte de la simulation de dommages biologiques. D'abord une étude macroscopique met en question la pertinence des plans de traitement basés sur la dose absorbée et le passage à une étude de micro-dosimétrie permet l'utilisation de paramètres biologiques plus pertinents, tels que les cassures de brins d'ADN. La validité des sections efficaces d'interaction sur lesquelles se basent ces simulations est discutée en plus de détails. Suite à la complexité du milieu biologique, les sections efficaces d'interaction avec l'eau sont souvent utilis

APA, Harvard, Vancouver, ISO, and other styles

26

Falk, Saïd. "Diffusion elastique d'electrons (lev-200ev) par des molecules d'interet radiobiologique : contribution a la modelisation de la structure des traces de particules chargees." Université Louis Pasteur (Strasbourg) (1971-2008), 1988. http://www.theses.fr/1988STR13018.

Full text

Abstract:

Developpement d'une approche generale basee sur la formule differentielle de rutherford, avec parametre d'ecran, completee par une formule angulaire parametrique; obtention d'une section efficace differentielle bien adaptee a de nombreuses donnees experimentales et d'une section efficace integree satisfaisante sauf aux tres basses energies de la particule incidente, pour lesquelles on introduit un facteur correctif dependant de deux parametres. Bonne adaptation de ces sections efficaces au code de simulation edifiee au laboratoire pour la modelisation de la structure des traces de particules c

APA, Harvard, Vancouver, ISO, and other styles

27

Idrissi-Adib, Abdelrhani. "Etude théorique et expérimentale de la diffusion intégrée de la lumière par des molécules anisotropes : importance des corrélations d'orientation suivant le type de potentiel choisi." Angers, 1987. http://www.theses.fr/1987ANGE0014.

Full text

Abstract:

Calcul de la polarisabilité collisionnelle dans la théorie D. I. D à l'ordre 1 des fluctuations du champ pour n::(2), Co::(2), n::(2)o, cl::(2), h::(2) et Co en tenant compte de l'anisotropie propre de la molécule pour obtenir les intensités intégrées Rayleigh dépolarisées, sans négliger les corrélations d'orientation radiales et angulaires : la contribution propre croit avec la longueur de la molécule, mais reste faible par rapport à celle des termes croisé et collisionnel ; la contribution collisionnelle n'est pas toujours prépondérante. Comparaison des mesures aux calculs en tenant compte d

APA, Harvard, Vancouver, ISO, and other styles

28

Illien, Bertrand. "Etude theorique de molecules organiques en series benzopyranique et dithiolique pour l'optique non-lineaire quadratique. Mise en uvre et corrections apportees aux calculs des proprietes monoelectroniques dans le programme semi-empirique vamp." Rennes 1, 1996. http://www.theses.fr/1996REN10063.

Full text

Abstract:

Ce travail comporte deux parties. La premiere est consacree a l'etude theorique semi-empirique des proprietes electroniques liees aux caracteristiques non-lineaires du second ordre de molecules comportant les cinq types de groupements electroattracteurs suivants: 4h-1-benzopyrane-4-one, 4h-1-benzopyrane-4-thione, (4h-1-benzopyrane-4-ylidene)-malononitrile, 3h-1,2-dithiole-3-one, 3h-1,2-dithiole-3-thione. Apres un rappel des principales techniques de mesures mises en uvre pour caracteriser la non-linearite des molecules etudiees, nous decrivons dans le chapitre suivant les differentes formulati

APA, Harvard, Vancouver, ISO, and other styles

29

Brodbeck, Claude. "Transitions doubles induites par collisions dans des melanges gazeux comprimes." Paris 6, 1987. http://www.theses.fr/1987PA066285.

Full text

Abstract:

Etude des transitions doubles (simultanees) correspondant a l'absorption d'un seul photon par deux molecules en interaction pour les systemes gazeux comprimes : h::(2) + cf::(4) ou sf::(6), o::(2) ou n::(2) + sf::(6), n::(2) + co::(2). Determination de coefficients d'absorption binaire integres et des profils normalises que l'on compare aux valeurs theoriques calculees en utilisant le moment dipolaire induit et l'intensite de la transition induite en fonction des regles de selection sur les nombres quantiques. Choix des differents parametres caracterisant les deux molecules et leur potentiel d

APA, Harvard, Vancouver, ISO, and other styles

30

Rossi, François-Noël. "Etude théorique des collisions non réactives entre atomes alcalins et molécules d'hydrogène ou de deuterium : Calcul et analyse des surfaces de potentiel, application aux transitions de structure fine du rubidium." Paris 13, 1986. http://www.theses.fr/1986PA132015.

Full text

Abstract:

Calcul des courbes de potentiel adiabatiques pour les géométries colinéaires et perpendiculaires, à l'aide d'un pseudopotentiel dépendant du moment orbital électronique et d'une approche à deux centres; bon accord avec les calculs ab initio existants. Examen des différentes symétries de ces systèmes dans le formalisme de la théorie des groupes, afin d'étudier les valeurs propres et facteurs propres de l'hamiltonien électronique. Calcul quantique des sections efficaces relatives des transitions de structure fine de Rb induites par collision avec H(2) ou D(2). En tenant compte des niveaux rotati

APA, Harvard, Vancouver, ISO, and other styles

31

Evangelisti, Stefano. "Developpement de methodes d'interaction de configurations et d'hamiltoniens effectifs dans le cadre du probleme a n-corps." Toulouse 3, 1988. http://www.theses.fr/1988TOU30034.

Full text

Abstract:

I. Proposition d'une amelioration de la methode cipsi, qui combine l'approche variationnelle (pour les termes qui contribuent fortement a la solution exacte) et l'approximation perturbative (pour les termes de moindre importance), en introduisant une classe intermediaire. Reexamen de la solution du probleme variationnel pour les matrices de grande dimension; amelioration de la methode classique de davidson. Ii. Comparaison de l'efficacite de differentes variantes d'hamiltoniens effectifs; generalisation du concept sous forme d'hamiltonien effectif intermediaire, examen de sa pertinence et de s

APA, Harvard, Vancouver, ISO, and other styles

32

Gadea, Florent Xavier. "Theorie des hamiltoniens effectifs : applications aux problemes de diabatisation et de collision reactive." Toulouse 3, 1987. http://www.theses.fr/1987TOU30276.

Full text

Abstract:

Etude approfondie sur la theorie des hamiltoniens effectifs et analyse de leurs applications aux methodes de diabatisation et au traitement des collisions reactives. Propositions pour le calcul des valeurs propres de l'hamiltonien par des methodes de perturbation ou iteratives, pour l'emploi d'hamiltoniens effectifs dans le calcul des surfaces quasi diabatiques et le traitement general des collisions reactives. Application a la reaction cs+h::(2) etudiee par les methodes ab initio pour la geometrie colineaire : surfaces de potentiel, sections efficaces et mecanismes predominants

APA, Harvard, Vancouver, ISO, and other styles

33

Brunet, Laurence. "Repartition spatiale de la densite electronique moleculaire en composantes atomiques in situ." Paris 6, 1987. http://www.theses.fr/1987PA066042.

Full text

Abstract:

Modelisation originale de la densite electronique moleculaire par la superposition de densites atomiques spheriques, centrees sur les noyaux a partir de calculs d'orbitales moleculaires, avec trois invariants : la charge totale, le potentiel electrons-noyaux, le moment dipolaire. Description de la methode numerique pour determiner les densites associes aux atomes dans une base d'orbitales gaussiennes. Renseignements obtenus sur les modifications spatiales de la charge electronique par formation de liaisons, sur les facteurs de structure atomiques effectifs, apres transformation de fourier, en

APA, Harvard, Vancouver, ISO, and other styles

34

Barreau, Alain. "Contribution à l'étude de la diffusion collisionnelle de la lumière : modélisations et simulations par la méthode de Monte-Carlo des milieux denses, comparaisons aux résultats expérimentaux et de dynamique moléculaire." Angers, 1987. http://www.theses.fr/1987ANGE0012.

Full text

Abstract:

Calculs numériques, à l'approximation D. I. D, de la diffusion collisionnelle de la lumière par des milieux denses composes de molécules isotropes ou faiblement anisotropes, à l'aide de deux simulations ou l'algorithme de résolution est la méthode de Monte-Carlo. Cas de la première simulation pour les molécules isotropes, avec un modèle réticulaire avec prise en compte des seules interactions entre molécules voisines : intensités collisionnelles des doublets, triplets et quadruplets à différentes températures et densités, facteurs d'interférences Rayleigh et Raman ; bon accord à toutes densité

APA, Harvard, Vancouver, ISO, and other styles

35

Varner, Mychel Elizabeth. "Theoretical thermochemistry and spectroscopy of weakly bound molecules." Thesis, 2010. http://hdl.handle.net/2152/ETD-UT-2010-08-2056.

Full text

Abstract:

The weakly bound association products of atmospherically relevant radical species (O₂, OH, NO₂, HO₂ and NO) have been studied theoretically using quantum-chemical methods. The thermodynamic stabilities, which are crucial to determining the probability of formation in Earth's atmosphere, were calculated for the hydrotrioxy radical (HOOO) and peroxynitrous acid (HOONO, an isomer of nitric acid) relative to the radical dissociation products. In the case of HOONO, the experimentally determined values were confirmed. For HOOO, the predicted stability was significantly lower than the experimentally

APA, Harvard, Vancouver, ISO, and other styles

36

Liu, Ya-Lin, and 劉雅玲. "Theoretical study on Noble-Gas containing Anionand Aromatic Molecules." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/96385259235270465605.

Full text

Abstract:

碩士<br>國立中正大學<br>化學所<br>95<br>In the first chapter, we have calculated the molecular geometries, association energies and charge distribution of the noble-gas containing anions F−(NgO)n (Ng = He, Ar, Kr; n = 1−6) using the MP2 theory with the Dunning basis set. The geometries of these anions were found to be highly symmetric. The predicted ranges of association energies were 19−39, 37−134, 58−231 kcal/mol for Ng = He, Ar, and Kr, respectively. The stability of these anions was due to the charge-induced formation of the Ng−O bonds. As the size of the system increases, the charge separation along

APA, Harvard, Vancouver, ISO, and other styles

37

Chen, Hung-Chieh, and 陳宏傑. "Theoretical Study on the Acidity of Gas-Phase Molecules." Thesis, 2001. http://ndltd.ncl.edu.tw/handle/29537800977524008291.

Full text

Abstract:

碩士<br>國防大學中正理工學院<br>應用化學研究所<br>89<br>The acidity of gas-phase molecules, without being affected by solvent, can be regard as absolute acidity. After compared the theoretically calculated and experimental measured values, the relative standard deviations as found herein, which are gained through the application of B3LYP/6-311++G(3df,2pd)、B3LYP/6-311+ G(2d,p) and CBS-QB3 provided by the Gaussian 98 package software , are less than 2%. Obviously, the accuracy of the three methods of calculation is more reliable. Carboxylic acids exist in two forms, syn and anti co

APA, Harvard, Vancouver, ISO, and other styles

38

楊仲瑜. "theoretical study of reaction mechanisms of some simple organic molecules." Thesis, 2004. http://ndltd.ncl.edu.tw/handle/01740225680548232350.

Full text

Abstract:

碩士<br>國立臺灣師範大學<br>化學研究所<br>92<br>We carried out theoretical studies for two important reactions involving HNCO peptide bond: 1. the methylation of Hydroxamic Acid (RC(=X)NHOH, X=O、R=H) and its derivatives (X=S、R=CH3,Cl,CHCH2) with diazomethane , and 2. the thermal deamination and denitrosation of N-Nitrosoamides . The descriptions are following: Part 1： There are seven possible pathways of methylation of (Z)HAs to generate O-alkylation and N-alkylation products. Path Z7 generating (Z)O,O-dimethylhydroxamates 9 has the lowest energy barrier 17.24 kcal/mol. The reaction between HA

APA, Harvard, Vancouver, ISO, and other styles

39

Al-Khodaier, Mohannad. "Energetic Molecules as Future Octane Boosters: Theoretical and Experimental Study." Diss., 2018. http://hdl.handle.net/10754/630113.

Full text

Abstract:

The utilization of energetic strained molecules may be one way to mitigate carbon emissions or better and more economical fuel blends. To investigate candidate molecules, limonene and dicyclopentadiene, both theoretical and experimental procedures were implemented here. Computational quantum chemistry methods were employed to determine the thermodynamic properties and kinetic parameters for the hydrogen-abstraction reactions of limonene by a hydrogen atom. Geometry optimization and energy calculation was conducted for all stable species and transition states using Gaussian 09. The rate cons

APA, Harvard, Vancouver, ISO, and other styles

40

Lee, Yen-Wei, and 李彥葳. "Theoretical Study of Bowl-Shaped Molecules and Phosphorescent Host Materials." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/87311258863258533641.

Full text

Abstract:

碩士<br>國立暨南國際大學<br>應用化學系<br>101<br>In this investigation, we will introduce and analysis compounds which have been synthesized or non-synthesized by theoretical study. The research have two parts, the first part used theoretical calculation to select the blue phosphorescent host materials of organic light-emitting diodes (OLED). After choosing (4-tolyl)tetraphenylphthalimide (TPPI), tris(4-carbazoyl-9-ylphenyl)amine (TCTA), and 1,2,3,4,5-pentaphenylpyrrole (PPP) as cores, we obtained the influences of HOMO, LUMO, and triplet excited energy by changing positions and numbers of the functional gro

APA, Harvard, Vancouver, ISO, and other styles

41

Tsai, Zhi-Yao, and 蔡誌曜. "Theoretical Study on Noble Gas Molecules Containing 3d Transition Metal Atoms." Thesis, 2019. http://ndltd.ncl.edu.tw/handle/dv8299.

Full text

Abstract:

碩士<br>國立中正大學<br>化學暨生物化學研究所<br>107<br>In the first chapter, we tried to find the stable noble-gas compounds FNgBNM ( M = 3d transition metal elements ) with high spin states. We started with the stable FNgBNR ( Ng = Xe, Kr, Ar ; R = H, F, CCH, OH, CHCH2,CH3 ) noble gas compounds which we had studied and replace the R groups with 3d and 4d transition metal atoms to design the new types of noble-gas compounds FNgBNM ( Ng = Xe, Kr ). In the first chapter, we used the 3d transition metal atoms ( Sc ~ Zn ). Our results showed that the linear dissociation energies and bending dissociation barriers of

APA, Harvard, Vancouver, ISO, and other styles

42

Jneng-Wun, Ciou, and 邱政文. "Theoretical study on molecules and anions containing Xe-N triple bonds and on polymeric Xe-containing molecules." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/14003849878902220542.

Full text

Abstract:

碩士<br>國立中正大學<br>化學暨生物化學研究所<br>101<br>This thesis consists of three chapters. In the first chapter, we studied the stable noble-gas molecules or anions containing one nitrogenxenon triple bond. Starting from the two stable anions of NXeO2- and NXeO3-, we replaced some of the O atoms with F atoms. The general formula of these series neutral molecules and anions was NXeOnFm. We used the MP2 and B3LYP theory to predict the structures of NXeOnFm. The results of the calculation illustrated that the N-Xe bond lengths of the NXeOF3, NXeF3, NXeF5, NXeOF4-, NXeOF2-, and NXeF4- were short, and the avera

APA, Harvard, Vancouver, ISO, and other styles

43

FU, JUN-YI, and 傅均溢. "Theoretical Study on the New Ringed Molecules Containing Noble Gas, Polymeric Xe-Containing Molecules,and Polyacrylonitrile Thermo-Chemical Reactions." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/49518102112832106369.

Full text

Abstract:

碩士<br>國立中正大學<br>化學暨生物化學研究所<br>104<br>This thesis consists of four chapters. In the first chapter, we tried to find new stable ringed molecules containing noble gas atoms . In previous studies, we had shown that general formula OnXeO2CR1R2 (n = 2, 3; R1,R2 = H, CH3, F, Cl) four-member ringed molecules were not stable because of the ring strain. In the current study, we replaced the O atoms with N atoms, and extended the study to six-member rings. The general formula of these neutral molecules and anions was NgO2N2B2OR2、NgON3B2OR2 ( Ng = Xe、Kr )、( R=H、F ). We used MP2、CCSD(T) and B3LYP theory t

APA, Harvard, Vancouver, ISO, and other styles

44

Skomorowski, Wojciech. "Production of ultracold molecules by photoassociation spectroscopy and sympathetic cooling: a theoretical study." Doctoral thesis, 2013. http://depotuw.ceon.pl/handle/item/218.

Full text

Abstract:

Molecules cooled down to temperatures close to the absolute zero are the subject of the rapidly growing interdisciplinary research field at the border of physics and chemistry. These studies are motivated by possible applications of cold molecules in high-resolution spectroscopy, precision measurements, testing fundamental laws of nature, or in quantum state-controlled chemical reactions. Cold molecules can also be applied for the quantum information processing and quantum simulations of many-body phenomena. The field of cold and ultracold physics was triggered by the first experimental realiz

APA, Harvard, Vancouver, ISO, and other styles

45

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

46

Cheng-Cheng, Tsai, and 蔡承成. "Theoretical Study on the Stability of Neutral and Anionic Noble-Gas Molecules and the Prediction of NEXAFS Spectrum of Small Organic Molecules." Thesis, 2019. http://ndltd.ncl.edu.tw/handle/6fet99.

Full text

Abstract:

博士<br>國立中正大學<br>化學暨生物化學研究所<br>108<br>This thesis consists of four chapters. In chapter one, we discover the new type stable noble gas containing anions without halogens. In chapter two, we design the stable triplet neutral noble gas containing molecule FNgBCO. In chapter three, we calculate carbon K-edge NEXAFS specta of small organic moleules which contain double bond and aromatic rings and understand the infuence on spectrum by structure. In chapter four, we calculated the carbon and nitrogen K-edge NEXAFS spectra for amide seires molecules with TDDFT method and analyze the corresponding bet

APA, Harvard, Vancouver, ISO, and other styles

47

Tsai, Shengying, and 蔡昇穎. "Theoretical Study of Electron-electron Interactions in Atoms and Molecules with Intracule Densities and Extracule Densities." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/29755915036998672359.

Full text

Abstract:

碩士<br>東海大學<br>化學系<br>99<br>In this thesis Hartree-Fock (HF) approximation and MP2 method are used to calculate and analyze the electron intracule densities, extracule densities and normal densities of atoms. Some simple molecular topologies of the electron intracule densities and extracule densities, I(R) and E(R), are also calculated by HF method and analyzed. These topologies are found to be inherently more complex than those of the one-electron density. The main topological features of I(R) and E(R) are already present in the densities calculated within the Hartree-Fock (HF) approximation c

APA, Harvard, Vancouver, ISO, and other styles

48

Huang, Wei Bo, and 黃偉博. "A theoretical study of the effect of cohesive energies between adsorbed molecules on surfactant exchange process." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/19221386301944676408.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Lühr, Armin [Verfasser]. "Collisions of low-energy antiprotons and protons with atoms and molecules : a theoretical study / von Armin Lühr." 2010. http://d-nb.info/1004371144/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

50

Lin, Ching-Chan, and 林經展. "Theoretical Study on new Noble Gas Anions, Prebiotic Synthesis of Ribose, and the OSO and SOO molecules." Thesis, 2015. http://ndltd.ncl.edu.tw/handle/zs56ym.

Full text

Abstract:

碩士<br>國立中正大學<br>化學暨生物化學研究所<br>103<br>This thesis consists of five chapters. In chapters 1 and 2, we studied the stability of some metal-containing noble-gas anions. In chapter 3, we studied the stability of transition metal-containing noble-gas anions. In chapter 4, we studied the prebiotic synthesis of glyceraldehyde and dihydroacetone by formose reaction in neutral environment. In addition to the gas-phase study, we also model the solvation effects with two different approaches, micro-solvation and polarizable continuum model (PCM). In chapter 5, we studied the stability of various OSO isome

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!