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Dissertations / Theses on the topic 'Quantum chemistry method (COSMO)'

Author: Grafiati

Published: 17 May 2025

Last updated: 31 July 2025

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1

Paes, Francisco Carlos. "Combining a Continuum Solvation Model with an Equation of State to Calculate Solvation Effects in Detailed Kinetic Models." Electronic Thesis or Diss., Université de Lorraine, 2024. http://www.theses.fr/2024LORR0190.

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Les modèles cinétiques détaillés sont des atouts précieux pour décrire les systèmes réactifs complexes régis par des mécanismes de réactions radicalaires en chaîne. Ils fournissent une vue d'ensemble du chemin réactionnel, aidant à l'identification des étapes clés de la réaction, et peuvent être utilisés dans le dimensionnement des réacteurs. Les générateurs cinétiques automatiques sont des outils essentiels dans le développement de ces modèles. Ces générateurs s'appuient sur des approximations de type gaz parfait pour calculer les propriétés thermocinétiques requises, en utilisant des méthode

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2

Lopreore, Courtney Lynn. "Recent applications of the quantum trajectory method." Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3034933.

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3

Rudberg, Elias. "Quantum Chemistry for Large Systems." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4561.

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4

Puzder, Aaron. "A quantum Monte Carlo study of exchange and correlation in the silicon pseudo atom." Diss., Georgia Institute of Technology, 2000. http://hdl.handle.net/1853/30713.

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5

Crous, Werner. "The evaluation of the ONIOM-EE method for the QM/MM hybrid modeling of HF, CO and CO/HF Clusters." Thesis, Stellenbosch : Stellenbosch University, 2006. http://hdl.handle.net/10019.1/21774.

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Thesis (MSc)--University of Stellenbosch, 2006.<br>ENGLISH ABSTRACT: Quantum mechanics is the method of choice when it comes to the accurate modeling of single molecules and clusters. The correlation energy is the single most important aspect when studying clusters computationally, and reproducing the correlation energy accurately poses a bigger challenge to the computational chemist than in the modeling of single molecules. Very high levels of theory and large basis sets need to be used. Nevertheless, since the calculation of large systems, such as crystals and biological systems, is ge

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6

Cleland, Deidre Mary. "The initiator full configuration interaction quantum Monte Carlo method : development and applications to molecular systems." Thesis, University of Cambridge, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.610385.

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7

Chen, Feng. "Mixed quantum/classical dynamics of photodissociation of H₂O and Ar-H₂O." The Ohio State University, 2004. http://rave.ohiolink.edu/etdc/view?acc_num=osu1095782886.

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8

Dereviankin, Vitalii Alekseevich. "Development of a Liquid Contacting Method for Investigating Photovoltaic Properties of PbS Quantum Dot Solids." PDXScholar, 2018. https://pdxscholar.library.pdx.edu/open_access_etds/4240.

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Photovoltaic (PV) devices based on PbS quantum dot (QD) solids demonstrate high photon-to-electron conversion yields. However, record power conversion efficiencies remain limited mainly due to bulk and interfacial defects in the light absorbing material (QD solids). Interfacial defects can be formed when a semiconductor, such as QD solid, is contacted by another material and may predetermine the semiconductor/metal or semiconductor/metal-oxide junction properties. The objective of the work described in this dissertation was set to explore whether electrochemical contacting using liquid electro

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9

Andersson, Mauritz. "Quantum Dynamics of Molecular Systems and Guided Matter Waves." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2001. http://publications.uu.se/theses/91-554-5169-1/.

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10

Averkiev, Boris. "Geometry and Electronic Structure of Doped Clusters via the Coalescence Kick Method." DigitalCommons@USU, 2009. http://digitalcommons.usu.edu/etd/408.

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Developing chemical bonding models in clusters is one of the most challenging tasks of modern theoretical chemistry. There are two reasons for this. The first one is that clusters are relatively new objects in chemistry and have been extensively studied since the middle of the 20th century. The second reason is that clusters require high-level quantum-chemical calculations; while for many classical molecules their geometry and properties can be reasonably predicted by simpler methods. The aim of this dissertation was to study doped clusters and explain their chemical bonding. The research was

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11

Wåhlin, Pernilla. "Theoretical Actinide Chemistry – Methods and Models." Doctoral thesis, Stockholms universitet, Fysikum, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-54848.

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The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. In the thesis a prototype reaction of the water exchange reaction for uranyl(VI), for both ground and luminescent states, described with a six-water model, was used to study the applicability of density functional methods on actinides and different solvation models. An excellent agreement between the wave function methods CCSD(T) and MP2 was obtained in the ground

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12

Yeom, Sin Hea. "TEMPERATURE-DEPENDENT TUNABLE PHOTOLUMINESCENCE PROPERTIES OF CARBON NANODOTS DERIVED FROM POLYETHYLENE GLYCOL." UKnowledge, 2014. http://uknowledge.uky.edu/chemistry_etds/46.

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Fluorescent carbon dots (C-dots) are well known for their low cell-cytotoxicity, biocompatibility, low preparation cost, excitation dependent photoluminescence, and excellent photostability. Typically, raw C-dots have low quantum efficiency and thus researchers have been utilizing biocompatible polymers such as polyethylene glycol (PEG) as a passivation agent in order to increase fluorescence signal. In this work, we report fluorescent self-passivated carbon nanodots (CNDs) synthesized from PEG by using it as a carbon source as well as a passivating agent. Importantly, the addition of graphene

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13

Cho, Hyung Min. "A full-dimensional quantum Monte Carlo study of H5O2+." Connect to this title online, 2004. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1085048780.

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Thesis (Ph. D.)--Ohio State University, 2004.<br>Title from first page of PDF file. Document formatted into pages; contains xii, 88 p.; also includes graphics (some col.). Includes bibliographical references (p. 83-88). Available online via OhioLINK's ETD Center

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14

Torres, Erik [Verfasser], and Stefanos [Akademischer Betreuer] Fasoulas. "Ab initio quantum-chemistry database for N2 (v, J) + N in a state-to-state implementation of the DSMC method / Erik Torres ; Betreuer: Stefanos Fasoulas." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2017. http://d-nb.info/1143597060/34.

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15

Marcati, Carlo. "Discontinuous hp finite element methods for elliptic eigenvalue problems with singular potentials : with applications to quantum chemistry." Thesis, Sorbonne université, 2018. http://www.theses.fr/2018SORUS349.

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Dans cette thèse, on étudie des problèmes aux valeurs propres elliptiques avec des potentiels singuliers, motivés par plusieurs modèles en physique et en chimie quantique, et on propose une méthode des éléments finis de type hp discontinus (dG) adaptée pour l’approximation des modes propres. Dans ces modèles, arrivent naturellement des potentiels singuliers (associés à l’interaction entre noyaux et électrons). Notre analyse commence par une étude de la régularité elliptique dans des espaces de Sobolev à poids. On montre comment un opérateur elliptique avec potentiel singulier est un isomorphis

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16

Morrison, Adrian Franklin. "An Efficient Method for Computing Excited State Properties of Extended Molecular Aggregates Based on an Ab-Initio Exciton Model." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1509730158943602.

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17

Müller, Carsten. "Physisorption of CO and N2O on ceria surfaces." Doctoral thesis, Uppsala universitet, Strukturkemi, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-101271.

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Physisorption of CO and N2O on surfaces of ceria (CeO2) was investigated by means of high-level quantum-mechanical embedded cluster calculations. Both systems have high relevance in the field of environmental chemistry and heterogeneous catalysis. The CO/CeO2 system, has been investigated in a couple of both experimental and theoretical studies, but for the N2O/CeO2 system, this is the first study in the literature, experimental or theoretical. In physisorption, the interaction relies entirely on classical electrostatic interactions and electron dispersion forces. No covalent bond is formed be

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18

Golub, Pavlo. "Chemical bonding analysis of complex solids in real space from the projector augmented-wave method." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-227653.

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Quantum mechanics became a foundation for incessant development of versatile computational methods for analysis of chemical and physical properties of molecules and crystals. A huge progress has been made in the fifield of density functional theory, since nowadays this theory offers the best compromise between precision of results and efficiency fiof computation. The chemical bonding analysis can be easily performed with real space methods based on chemical concepts introduced via partitioning of real space into chemically meaningful domains, since the orbital based approach is not well applic

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19

Coons, Marc P. L. "Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161.

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20

Costa, Gustavo Juliani. "Estudo numérico do espectro Raman ressonante anarmônico de moléculas diatômicas." Universidade Tecnológica Federal do Paraná, 2017. http://repositorio.utfpr.edu.br/jspui/handle/1/2535.

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CAPES<br>Neste estudo, os espectros Raman ressonante das moléculas de H2 e O2 foram computados através da resolução numérica da equação de Schrödinger vibracional utilizando potenciais completamente anarmônicos, obtidos através de métodos ab initio multiconfiguracionais. O problema vibracional foi resolvido através da simulação de Monte Carlo Quântico Variacional Modificado (MCQVM) e do método de Interação de Configurações Vibracional (VCI). As intensidades RR foram calculadas através da teoria independente do tempo do efeito RR. Exceto pela PES do estado eletrônico excitado B3Σ− u da molécula

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21

Salvador, Sedano Pedro. "Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions." Doctoral thesis, Universitat de Girona, 2001. http://hdl.handle.net/10803/7935.

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This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ahead in the correct characterization of weakly bound complexes and, (b) to shed light the understanding of the actual implications of the basis set extension effects in the ab intio calculations and contribute to the BSSE debate. The existing BSSE-correction procedures are deeply analyzed, compared, validated and, if necessary, improved. <br/>A new interpretation of the counterpoise (CP) method

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22

Visciarelli, Michele. "Modeling transport properties of molecular devices by a novel computational approach." Doctoral thesis, Scuola Normale Superiore, 2014. http://hdl.handle.net/11384/85807.

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23

Costa, Marcello Ferreira da. "Dinâmica molecular de sistemas iônicos poliatômicos: modelos polarizável e não-polarizável." Universidade de São Paulo, 2005. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-30062016-150459/.

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Simulações de sais de carbonato fundidos pelo método de Dinâmica Molecular (MD) foram efetuadas com o modelo polarizável de cargas flutuantes (FC). O modelo de cargas flutuantes implementa os efeitos de polarização pelo método de Lagrangiano estendido, onde as variáveis extras são as próprias cargas parciais do íon poliatômico. O modelo FC foi parametrizado por meio de cálculos ab inito, aplicado ao ânion carbonato. Cálculos de Química Quântica ab initio foram utilizados para corroborar o modelo proposto para o ânion carbonato. Os sistemas investigados consistem em misturas de carbonatos alcal

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24

Awali, Slim. "Dynamique de relaxation électronique d’un atome métallique déposé sur agrégat d’argon." Thesis, Paris 11, 2014. http://www.theses.fr/2014PA112013/document.

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Ce travail de thèse est une recherche sur l'interaction entre des états atomiques excités électroniquement et un environnement non réactif. Nous avons étudié théoriquement et expérimentalement des situations où un atome métallique (K et Ba) est placé dans un environnement de taille finie (agrégat d’argon). La présence de l'environnement affecte les niveaux électroniques de l'atome. En retour, l'excitation de l'atome induit une dynamique de relaxation de l'énergie électronique via les déformations du système atome-agrégat. La partie expérimentale du travail porte sur les deux aspects : spectros

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25

Laurent, Philippe. "Méthodes d'accéleration pour la résolution numérique en électrolocation et en chimie quantique." Thesis, Nantes, Ecole des Mines, 2015. http://www.theses.fr/2015EMNA0122/document.

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Cette thèse aborde deux thématiques différentes. On s’intéresse d’abord au développement et à l’analyse de méthodes pour le sens électrique appliqué à la robotique. On considère en particulier la méthode des réflexions permettant, à l’image de la méthode de Schwarz, de résoudre des problèmes linéaires à partir de sous-problèmes plus simples. Ces deniers sont obtenus par décomposition des frontières du problème de départ. Nous en présentons des preuves de convergence et des applications. Dans le but d’implémenter un simulateur du problème direct d’électrolocation dans un robot autonome, on s’in

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26

Zgid, Dominika. "Advances in the density matrix renormalization group method for use in quantum chemistry." Thesis, 2008. http://hdl.handle.net/10012/3629.

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Despite the success of modern quantum chemistry in predicting properties of organic molecules, the treatment of inorganic systems, which have many close lying states, remains out of quantitative reach for current methods. To treat non-dynamic correlation, we take advantage of the density matrix renormalization group (DMRG) method that has become very successful in the field of solid state physics. We present a detailed study of the DMRG method, and we pay special attention to the evolution of the understanding behind the mathematical structure of the DMRG wave function. Our primary goal is to

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27

Chung, Yi-Hsing, and 蔣宜興. "Quantum Chemistry Method to Calculate Intermolecular Interactions and Molecular Dynamics Simulations of Trifluoromethane." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/72597241527009427072.

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碩士<br>臺灣大學<br>應用力學研究所<br>98<br>The global warming due to the greenhouse effect is one of the most important issues in earth. Not only carbon dioxide affects global warming, but also hydrofluorocarbons affect global warming. The research discovered hydrofluorocarbons affect global warning more than carbon dioxide. Therefore we have interest in hydrofluorocarbons. Trifluoromethane is a tetrahedron structure of hydrofluorocarbons, and its Global Warming Potential is 12,000 times more than carbon dioxide. So we start to study trifluoromethane. Quantum chemistry calculations use three methods, HF a

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Tu, Kuang-Wei, and 杜光惟. "Based on Quantum Chemistry Method to Calculate Intermolecular Interactions and Molecular Dynamics Simulations of Methane Fluids." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/48099862687473246885.

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碩士<br>臺灣大學<br>應用力學研究所<br>98<br>We have calculated the interaction potentials of the “ Inert gas-Inert gas ” and 3 “ Inert gas-Methane ” using the Hartree-Fock (HF) self-consistent theory, the correlation-corrected second-order Møller-Plesset (MP2) perturbation theory, and the density functional theory (DFT). The HF calculations yield repulsive potentials, and the DFT calculations can compare with the accurate MP2 results to find out the suitable functions for “ Inert gas-Methane ”.Then we use Mixing rule to calculation the “Inert gas-Methane” interaction from the “Methane-Methane”and “Inert

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29

"Quantum Monte Carlo study of magnetic impurities in graphene based systems." 2012. http://library.cuhk.edu.hk/record=b5549590.

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本論文主要研究了磁性雜質在三種不同的石墨烯體系中的性質。這三個體系分別是：伯爾納堆垛（Bernal stacked）結構的雙層石墨烯(bilayer graphene)，包含空位的雙層石墨烯和zigzag 型石墨烯納米帶(graphene nanoribbon)。本文中主要運用的數值方法為Hirsch-Fye 量子蒙特卡羅方法（quantum Monte Carlo method）和貝葉斯最大熵方法（Bayesian Maximum Entropy method）。<br>在論文的第二章會詳細介紹這兩種方法。我們用量子蒙特卡羅方法得到的結果是準確的，因為原則上我們可以計算無窮大的體系，並且不需要采用任何近似去處理多體問題。<br>第三章，我們討論磁性雜質在伯爾納堆垛結構的雙層石墨烯中的性質。我們主要考慮兩種情況：磁性雜質分別位於A 亞晶格和B 亞晶格上。我們發現類似于單層石墨烯中的情況，隨著化學勢的變化，雜質原子的磁矩在一定的能量範圍內可調。但是由於雙層石墨烯中的兩套亞晶格不等價，雜質的性質很大程度上取決於雜質的位置，並且其區別隨著s-d 混合強度的增加和d 電子的關聯能的減少而變得更加明顯。我們也討論了雜質原子的譜密度和s-d 電子之間的關聯函數。我們的所有結果都體現雜質性質對空間位置的相同依賴關係。<br>在第四章，我們研究在伯爾納堆垛結構的雙層石墨烯中磁性原子在空位附近

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30

Huang, Shou-Cheng, and 黃守正. "Based on Quantum Chemistry Method to Calculate Intermolecular Interactions and Molecular Dynamics Simulations of Carbon Tetrachloride Fluids." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/34124430046738780672.

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碩士<br>國立臺灣大學<br>應用力學研究所<br>97<br>We have calculated the interaction potentials of Carbon Tetrachloride dimers using the Hatree-Fock (HF) Self-Consistent theory, the correlation-corrected second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT). The main of HF calculations yield repulsive potentials, the MP2 calculations yield totally van der Waals interactions. The basis set number will occur to large influence to the HF calculations but the opposite results to MP2 calculations. Also compare the basis set superposition error (BSSE) corrected and uncorrected

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31

"Theoretical investigation of cisplatin-deoxyribonucleic acid crosslink products using hybrid molecular dynamics + quantum mechanics method." 2009. http://library.cuhk.edu.hk/record=b5893997.

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Yan, Changqing.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2009.<br>Includes bibliographical references (leaves 92-97).<br>Abstracts in English and Chinese.<br>ABSTRACT (ENGLISH) --- p.iii<br>ABSTRACT (CHINESE) --- p.iv<br>ACKNOWLEDGMENTS --- p.v<br>LIST OF ABBREVIATIONS --- p.vi<br>TABLE OF CONTENTS --- p.vii<br>LIST OF FIGURES --- p.ix<br>LIST OF TABLES --- p.x<br>Chapter CHAPTER ONE: --- BACKGROUND INFORMATION --- p.1<br>Chapter 1.1 --- Introduction --- p.1<br>Chapter 1.2 --- Deoxyribonucleic Acid --- p.2<br>Chapter 1.3 --- DNA Studies --- p.9<br>Chapter 1.4 --- Cispla

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32

Radoń, Mariusz. "Modeling of transition metal sites in enzymes and catalytically relevant complexes by correlated methods of quantum chemistry." Praca doktorska, 2011. https://ruj.uj.edu.pl/xmlui/handle/item/53525.

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33

Weisman, Andrew Lee. "Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function." Thesis, 2017. https://doi.org/10.7916/D8N58S40.

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Electronic structure calculation is an essential approach for determining the structure and function of molecules and is therefore of critical interest to physics, chemistry, and materials science. Of the various algorithms for calculating electronic structure, the pseudospectral method is among the fastest. However, the trade-off for its speed is more up-front programming and testing, and as a result, applications using the pseudospectral method currently lag behind those using other methods. In Part I of this dissertation, we first advance the pseudospectral method by optimizing it for

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34

Michoski, Craig E. "Evolution equations in physical chemistry." Thesis, 2009. http://hdl.handle.net/2152/ETD-UT-2009-05-54.

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We analyze a number of systems of evolution equations that arise in the study of physical chemistry. First we discuss the well-posedness of a system of mixing compressible barotropic multicomponent flows. We discuss the regularity of these variational solutions, their existence and uniqueness, and we analyze the emergence of a novel type of entropy that is derived for the system of equations. Next we present a numerical scheme, in the form of a discontinuous Galerkin (DG) finite element method, to model this compressible barotropic multifluid. We find that the DG method provides stable and

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35

Brittain, David Raymond Bogumil. "Density functional theory, forces and path integrals." Phd thesis, 2011. http://hdl.handle.net/1885/155967.

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The work in this thesis is aimed, broadly speaking, at developing methods of applying quantum mechanics to molecular systems; methods which are accurate, but which have a modest computational cost. The focus is on two subjects in particular: density functional theory (DFT) and path integral Monte Carlo methods. Firstly, two new density functionals for exchange are developed using reference electron densities for which the spherical average of the exchange hole is known analytically. The Taylor series of the spherical average of the exchange hole is correct to second order for both of these fun

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36

Pramanik, Chirantan. "Ab initio Quantum Chemical Studies on Kinetic Fractionation during the analysis of Carbonates for the Clumped Isotope Thermometry." Thesis, 2021. https://etd.iisc.ac.in/handle/2005/5214.

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Stable and clumped isotopic compositions of molecules and minerals carry the signatures of temperatures and other physical and chemical conditions of the time of their formation. Isotopic compositions of such precipitate are preserved in carbonate that provides information about the climate through geological time. The carbonates formed in the aquatic environment serve as an archive for past climate and temperature reconstruction. In nature, sedimentary carbonate rocks are primarily composed of minerals calcite (CaCO3) and dolomite (CaMg(CO3)2). They comprise ~20% of the surface sedimentary ro

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