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Relevant bibliographies by topics / Theoretical Study - Thermochemistry - Molecules

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Academic literature on the topic 'Theoretical Study - Thermochemistry - Molecules'

Author: Grafiati

Published: 7 September 2023

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

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.

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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.

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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.

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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.

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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

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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.

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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

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5

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

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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.

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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

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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.

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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.

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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

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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.

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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

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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.

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