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Dissertations / Theses on the topic 'Quantum chemistry for excited states'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Almeida, Nuno Miguel da Silva. "Challenging systems for quantum chemistry : inorganic excited states and intermolecular aggregates." Thesis, Heriot-Watt University, 2016. http://hdl.handle.net/10399/3211.

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This thesis focuses on challenging systems for computational chemistry: inorganic excited states and intermolecular aggregates. Excited states of inorganic systems can be extremely challenging for conventional methods of quantum chemistry, mostly due to strong correlation, degeneracy and near-degeneracy problems, in addition to a large density of states. A calibration study of the electronic excited states of a range of complexes has been carried out in a number of chapters using a wide range of methods. A range of all-electron and ECP basis sets were used. These calculations reveal the effect

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2

Suess, C. J. "Quantum chemical calculations of the excited states of porphyrins." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/48422/.

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The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Ultrafast two-dimensional ultraviolet spectroscopy experiments have determined the rates of tryptophan → heme electron transfer and excitation energy transfer for the two tryptophan residues in myoglobin. Here we show that accurate prediction of these rates can be achieved using Marcus theory in conjunction with time dependent density functional theory (TDDFT). Key intermediate residues between the donor and acceptor are identified, and in particular the r

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3

Brinne, Roos Johanna. "Reaction dynamics on highly excited states." Doctoral thesis, Stockholms universitet, Fysikum, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122.

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In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentia

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4

Mrozik, Michael Kiyoshi. "Electronic Structure Across the Periodic Table: Chemistry of the Large in Mass and the Small in Size." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1299078304.

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5

Richings, Gareth William. "New methods in quantum chemistry : single determinant approximations to post-Hartree-Fock and excited state wavefunctions." Thesis, University of York, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.440869.

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6

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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7

Carter-Fenk, Kevin D. "Design and Implementation of Quantum Chemistry Methods for the Condensed Phase: Noncovalent Interactions at the Nanoscale and Excited States in Bulk Solution." The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu161617640330551.

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8

Stedl, Todd Robert. "Computational investigations of the dynamics of chlorine dioxide /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/8497.

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9

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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10

Engberg, André. "Exploiting excited-state aromaticity for the design of efficient molecular motors : A quantum chemical study." Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-162675.

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In this work, a study of a recent approach in the design of light-driven molecular motors is presented. The approach involves enabling part of the motor to obtain aromatic-like properties through photoexcitation, and is found to significantly facilitate the rotary motion by reducing the barriers normally present in the excited-state potential energy surfaces of rotary motors.

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11

Oksuz, Nevin. "Quantum-chemical Study Of Geometrical And Electronic Structures Of Aromatic Five-membered Heterocyclic Oligomers In The Ground And Lowest Singlet Excited States." Master's thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605397/index.pdf.

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The nature of the ground state and the first (lowest) singlet excited state geometrical conformations and electronic transitions in the aromatic five-membered heterocyclic oligomers &ndash<br>oligothiophenes (nT), oligofurans (nF), and oligopyrroles (nP)- containing up to six monomer units (total of 18 molecules) were explored using several computational methodologies. Geometry optimizations were carried out at Austin Model 1 (AM1), Restricted Hartree-Fock (RHF/6-31G*), and Density Functional Theory (DFT, B3LYP/6-31G*) levels for the ground-state conformations of these structurally well-define

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12

Durbeej, Bo. "Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation." Doctoral thesis, Uppsala University, Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4531.

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<p>Quantum chemical methods have been used to provide a better understanding of the photochemistry of astaxanthin and phytochromobilin; the photoenzymic repair of UV-light induced DNA damages; and the formation of lignin. </p><p>The carotenoid astaxanthin (AXT) is responsible for the colouration of lobster shell. In solution, the electronic absorption spectra of AXT peak in the 470-490 nm region, corresponding to an orange-red colouration. Upon binding to the lobster-shell protein-complex α-crustacyanin, the absorption maximum is shifted to 632 nm, yielding a slate-blue colouration. Herein, th

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13

Ho, Emmeline. "Vers un modèle vibronique innovant pour les hydrocarbures conjugués." Thesis, Montpellier, 2018. http://www.theses.fr/2018MONTS087/document.

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Cette thèse s'intéresse à la rationalisation du mécanisme de transfert d'excitation dans des polyphénylènes éthynylènes (PPE). Une étude statique approfondie a été réalisée en utilisant la TDDFT, permettant de confirmer la localisation des états excités de méta-PPE sur des fragments para, ainsi que la hiérarchie des interactions régissant les propriétés photochimiques des PPE. Des intersections coniques ont été identifiées, de même que les principales composantes de l'espace de branchement. Leur étude a soutenu l'hypothèse d'un transfert d'énergie par conversion interne entre états excités loc

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14

Salman, Seyhan. "Theoretical characterization of the charge-transport and electroluminescence properties of pi-conjugated organic materials." Diss., Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/34789.

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The structural, electronic, and optical properties of a series of organic pi-conjugated polymer, oligomer, or molecular materials of interest for applications in organic electronics are described. For this purpose, quantum-chemical techniques ranging from Density Functional Theory to Hartree-Fock ab initio and semiempirical methods are used to evaluate the charge-transport, charge-transfer, and electroluminescence properties of pi-conjugated organic materials. First, the effect of electronic polarization on the charge-transport parameters of organic semiconductors is discussed. A generalized m

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15

Pollum, Marvin. "Applying Fundamental Photochemistry to Drive Drug Development: The Photo-Dynamics and Reactions of Sulfur-Substituted Nucleic Acids." Case Western Reserve University School of Graduate Studies / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=case1481287737895585.

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16

Merdan, Mohammad Ghanim Merdan. "Study of the excited states of the quantum antiferromagnets." Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/study-of-the-excited-states-of-the-quantum-antiferromagnets(dfd01ec6-806c-464a-9b68-910217679c3c).html.

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We investigate the quantum dynamics of the spins on different Heisenberg antiferromagnetic spin lattice systems. Firstly, we applied the coupled-cluster method to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is found for the ground-state energy, sublattice magnetization, and the critical anisotropy when comparing with the approximation including the two-body correlations alone. We also obtain the full excitation spectrum which is in good agreeme

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17

Kambhampati, Patanjali. "Adsorbate-substrate charge transfer excited states /." Digital version accessible at:, 1998. http://wwwlib.umi.com/cr/utexas/main.

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18

Johnson, Frank P. A. "Intermediates and excited states of transition metal carbonyls." Thesis, University of Newcastle Upon Tyne, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.335483.

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19

Zhang, Feng. "Theoretical Studies on Kinetics of Molecular Excited States." Doctoral thesis, KTH, Teoretisk kemi (stängd 20110512), 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-11994.

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HTML clipboardKinetics on molecular excited states is a challenging subject in the field of theoretical chemistry. This thesis pays attention to theoretical studies on kinetics of photo-induced processes, including photo-chemical reactions, radiative and non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems. One- or multi- dimensional potential energy surfaces (PESs) not only provide qualitative mechanistic explanation for excited state decay, but also make it possible to perform kinetic simulations. We have constructed several types of P

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20

Wang, Jingbo. "Non-adiabatic dynamics of excited states of molecular oxygen." Title page, contents and summary only, 1989. http://web4.library.adelaide.edu.au/theses/09PH/09phw2461.pdf.

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21

Manby, Frederick Roy. "Spin coupled wavefunctions for valance excited and autoionizing states." Thesis, University of York, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.338621.

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22

Arndt, Phillip Todd. "PROBING THE EXCITED ROVIBRATIONAL STATES OF SODIUM DIMERS." Miami University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=miami1438641133.

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23

Hait, Diptarka. "Theoretical studies on the properties and dynamics of electronic excited states." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/105054.

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Thesis: S.B., Massachusetts Institute of Technology, Department of Chemistry, 2016.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 101-106).<br>Molecules are rarely found in electronic excited states under standard conditions but such states play a major role in chemical reactions. Computational prediction of properties of such states is hard with standard DFT protocols, as made evident by the failure of linear response TDDFT in predicting energies of charge-transfer excited states with semi-local functionals. Condensed phase dynamics of excited states a

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24

Fitzpatrick, James Alexandr John. "Hyperfine structure in the excited electronic states of free radicals." Thesis, University of Bristol, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.288579.

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25

Collison, Christopher Jon. "Photoluminescence studies of excited states in poly(para-penylene vinylene) derivatives." Thesis, Imperial College London, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243315.

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26

Kowalczyk, Timothy Daniel. "Excited states and electron transfer in solution : models based on density functional theory." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/73432.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2012.<br>Cataloged from student-submitted PDF version of thesis.<br>Includes bibliographical references (p. 161-185).<br>Our understanding of organic materials for solar energy conversion stands to benefit greatly from accurate, computationally tractable electronic structure methods for excited states. Here we apply two approaches based on density functional theory (DFT) to predict excitation energies and electron transfer parameters in organic chromophores and semiconductors in solution. First, we apply constrained DF

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27

Luk, Hoi Ling. "Computational and Experimental Studies of Excited States of Different Precursors of Carbenes and Nitrenes." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1342808166.

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28

Briggs, Edward A. "Theoretical calculations of excited states and fluorescence spectroscopy using density functional theory." Thesis, University of Nottingham, 2016. http://eprints.nottingham.ac.uk/36284/.

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Absorption and emission spectra from the lowest energy transition in BODIPY have been simulated in the gas and water phase using a quantum mechanics/molecular mechanics approach, with DFT and the maximum overlap method (MOM). A post-SCF spin-purification to MOM yields transition energies in agreement with experimental data. Spectral bands were simulated using structures from ab initio molecular dynamics simulations, in which the solvent water molecules are treated classically and DFT is used for BODIPY. The resulting spectra are consistent with experimental data, and demonstrate how absorption

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29

Kim, Gapsue. "Ab initio calculation of the excited states of some diatomic molecular ions." Thesis, University of Warwick, 1997. http://wrap.warwick.ac.uk/3958/.

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This thesis aims to provide theoretical information by using ab initio calculations as a bridge between theory and experiment. This thesis presents calculations of potential energy curves for the diatomic molecular ions NF+, PCl+, AsCl+ and BBr+ and preliminary potential energy surfaces for HC + NO. For the diatomic molecular ions, this work presents the low-lying electronic states of NF+, PCl+, AsCl+ and BBr+ correlating with the lowest dissociation asymptotes, namely N+(3p) + F(2p), P+(3P) + Cl(2p), As+(3p) + Cl(2p), B+(1S) + Br(2P) and B(2p) + Br+(3p). In this work CASSCF and CI calculation

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30

Weragoda, Geethika K. "Excited state intramolecular proton transfer (ESIPT) and trans-cis isomerization on the triplet excited states." University of Cincinnati / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1439296134.

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31

Hull, Alexander W. (Alexander William). "Collisional transfer between excited electronic states as a mechanism for sulfur mass-independent fractionation." Thesis, Massachusetts Institute of Technology, 2020. https://hdl.handle.net/1721.1/130591.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, September, 2020<br>Cataloged from the official PDF of thesis. Page 242 blank.<br>Includes bibliographical references (pages 235-241).<br>The Great Oxygenation Event, the introduction of O2 into the Earth's atmosphere approximately 2.5 billion years ago, is a critical milestone in the development of life on Earth. The exact timing of this event is thought to be correlated with the disappearance of Archean sulfur isotopic anomalies, called Sulfur Mass -Independent Fractionation (S-MIF), in the rock record. This anoma

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32

Loftus, Lauren Marie. "Tuning the Excited States and Reactivity of Polypyridyl Ru(II) Complexes for Photochemotherapy." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu156579728991504.

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33

Farahani, Pooria. "Theoretical Studies of Ground and Excited State Reactivity." Doctoral thesis, Uppsala universitet, Institutionen för kemi - Ångström, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-232219.

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To exemplify how theoretical chemistry can be applied to understand ground and excited state reactivity, four different chemical reactions have been modeled. The ground state chemical reactions are the simplest models in chemistry. To begin, a route to break down halomethanes through reactions with ground state cyano radical has been selected. Efficient explorations of the potential energy surfaces for these reactions have been carried out using the artificial force induced reaction algorithm. The large number of feasible pathways for reactions of this type, up to eleven, shows that these seem

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34

Henriksson, Johan. "Molecular Quadratic Response Properties with Inclusion of Relativity." Doctoral thesis, Linköping : Department of Physics, Chemistry and Biology, Linköping University, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-11035.

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35

Chawla, Gunjit. "Study of long range potentials in excited states of diatomic sodium using modulated gain spectroscopy." Thesis, Massachusetts Institute of Technology, 1985. http://hdl.handle.net/1721.1/15297.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1985.<br>MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE.<br>Includes bibliographical references.<br>by Gunjit Chawla.<br>Ph.D.

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36

Gordon, Keith Christopher. "Time-resolved spectroscopy of the excited states of some copper (I) complexes in solution." Thesis, Queen's University Belfast, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336110.

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37

Okazaki, Susumu, and Atsushi Yamada. "A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics." AIP Publishing, 2008. http://hdl.handle.net/2237/20836.

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38

Rishard, Mohamed Zuhair Mohamed. "Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states." [College Station, Tex. : Texas A&M University, 2007. http://hdl.handle.net/1969.1/ETD-TAMU-2030.

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39

Dickson, Nicole Marie. "Exploration of the Excited States of Organic Molecules and Metal Complexes Using Ultrafast Laser Spectroscopy." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1306872674.

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40

White, Walter Reynolds. "Rearrangements in the ground and excited states of carbenes and diazirines : the equilibrium constant between homocubene and homocubanylidene and concurrent hydrogen migration and nitrogen extrusion in the excited... /." The Ohio State University, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487760357822815.

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41

Rolon, Soto Juan Enrique. "Coherent Exciton Phenomena in Quantum Dot Molecules." Ohio University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1314742055.

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42

Cotton, Stephen Joshua. "Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations." Thesis, University of California, Berkeley, 2015. http://pqdtopen.proquest.com/#viewpdf?dispub=3686249.

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<p> An approach has been developed for extracting approximate quantum state-to-state information from classical trajectory simulations which "quantizes" symmetrically both the initial and final classical actions associated with the degrees of freedom of interest using quantum number bins (or "window functions") which are significantly narrower than unit-width. This approach thus imposes a more stringent quantization condition on classical trajectory simulations than has been traditionally employed, while doing so in a manner that is time-symmetric and microscopically reversible. </p><p> To

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43

Whittemore, Tyler. "Mono- and Bimetallic Polypyridyl Systems for Solar Energy Applications: Tuning and Identification of Excited States Through Ultrafast Spectroscopy." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1531839200969105.

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44

Loquais, Yohan. "Chaînes peptidiques modèles en détente supersonique : refroidissement conformationnel, structures et dynamique des états excités étudiés par modélisation Monte-Carlo, spectroscopies laser et chimie quantique." Phd thesis, Université Paris Sud - Paris XI, 2013. http://tel.archives-ouvertes.fr/tel-00847711.

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Cette thèse présente une étude expérimentale et théorique de petites chaines peptidiques modèles en phase gazeuse. Le premier objectif de ce travail consistait à déterminer les conformations préférentiellement adoptées par ces molécules isolées, en vue d'obtenir des informations sur les interactions intra- et inter-moléculaires intervenant dans ces systèmes flexibles. La stratégie expérimentale utilisée associait la vaporisation laser à une détente supersonique et reposait sur la spectroscopie laser de double résonance IR-UV. L'attribution finale des structures a ensuite été réalisée par compa

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45

Ford, Francis C. "Chemistry and kinetics of dimethylcarbene and the fluorescence spectra, lifetimes and the rearrangement of the excited states of dialkyldiazirines /." The Ohio State University, 1998. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487949150069792.

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46

Liu, William K. "Electron spin dynamics in quantum dots, and the roles of charge transfer excited states in diluted magnetic semiconductors /." Thesis, Connect to this title online; UW restricted, 2007. http://hdl.handle.net/1773/8588.

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47

Wriglesworth, Alisdair. "Investigation into C-H activation and characterisation of excited states using ultrafast TRIR spectroscopy." Thesis, University of Nottingham, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.718861.

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48

Larsson, Tobias. "Chemistry bachelor thesis : Theoretical description of photo-excited states of 2(5H)-furanone and γ-Valerolactone". Thesis, Uppsala universitet, Institutionen för kemi - BMC, 2018. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-355152.

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49

Albani, Bryan A. "Control of Excited States and Photoinduced Ligand Substitution Reactions in Ru(II) Complexes for Photochemotherapy." The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1429620404.

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50

Smithback, Michael T. "Rhenium(I) metal-to-ligand charge-transfer excited states containing sigma-bonded closo-dicarbadodecaboranes." Laramie, Wyo. : University of Wyoming, 2006. http://proquest.umi.com/pqdweb?did=1212790661&sid=1&Fmt=2&clientId=18949&RQT=309&VName=PQD.

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