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Dissertations / Theses on the topic 'Raman spectroscopy theory'

Author: Grafiati

Published: 22 February 2023

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1

Zhang, Weihua. "Tip-enhanced Raman spectroscopy : theory, practice and applications /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=17564.

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2

Oprescu, Dan. "The theory and practice of resonance Raman spectroscopy." Thesis, University College London (University of London), 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242967.

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3

Feng, Yejun. "Exciton spectroscopy using non-resonant x-ray Raman scattering /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/9642.

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4

Hilty, Floyd W. III. "Raman Spectroscopy View on the Electric-Field-Tuned Molecule-Semiconductor Interface Coupling." Bowling Green State University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1429109628.

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5

Xue, Jiadan. "Time-resolved resonance raman and density functional theory studies of selected arylnitrenium ions and their reactions with guanosine derivatives and aryl azides." Click to view the E-thesis via HKUTO, 2008. http://sunzi.lib.hku.hk/hkuto/record/B41290914.

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6

Chuang, Yung-ping, and 莊蓉萍. "Time-resolved resonance raman and density functional theory studies ofthe photochemistry of (S)-ketoprofen." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2008. http://hub.hku.hk/bib/B40988156.

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7

Chuang, Yung-ping. "Time-resolved resonance raman and density functional theory studies of the photochemistry of (S)-ketoprofen." Click to view the E-thesis via HKUTO, 2008. http://sunzi.lib.hku.hk/hkuto/record/B40988156.

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8

Xue, Jiadan, and 薛佳丹. "Time-resolved resonance raman and density functional theory studies ofselected arylnitrenium ions and their reactions with guanosinederivatives and aryl azides." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2008. http://hub.hku.hk/bib/B41290914.

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9

Chan, Wing-sum. "Resonance Raman, time-resolved resonance Raman and density functional theory study of Benzoin diethyl phosphate, selected P-Hydroxy and P-methoxy substituted phenacyl ester phototrigger and model compounds." Click to view the E-thesis via HKUTO, 2005. http://sunzi.lib.hku.hk/hkuto/record/B36198821.

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10

Zhu, Peizhi, and 朱沛志. "Time-resolved resonance Raman and density functional theory studies ofselected para-phenyl substituted arylnitrenium ions and arylnitrenes." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2003. http://hub.hku.hk/bib/B31246370.

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11

Chan, Wing-sum, and 陳穎心. "Resonance Raman, time-resolved resonance Raman and density functional theory study of Benzoin diethyl phosphate, selected P-Hydroxy and P-methoxy substituted phenacyl ester phototrigger and model compounds." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2005. http://hub.hku.hk/bib/B36198821.

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12

Dasgupta, Saswata. "Ab-Initio Implementation of Ground and Excited StateResonance Raman Spectroscopy: Application to CondensedPhase and Progress Towards Biomolecules." The Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1591053672243115.

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13

Zuo, Peng, and 左澎. "Time-resolved resonance Raman and density functional theory study of the photophysical and photochemical processes involved in thephotoinduced deprotection reaction of the p-hydroxyphenacyl acetatephototrigger compound and its p-hydroxyacetophenone model compound." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2005. http://hub.hku.hk/bib/B31925613.

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14

Hehl, Gregor F. M. [Verfasser], and Jörg [Akademischer Betreuer] Wrachtrup. "Quantitative coherent anti-Stokes Raman scattering micro-spectroscopy : theory and applications / Gregor F. M. Hehl ; Betreuer: Jörg Wrachtrup." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2016. http://d-nb.info/1118369955/34.

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15

Zuo, Peng. "Time-resolved resonance Raman and density functional theory study of the photophysical and photochemical processes involved in the photoinduced deprotection reaction of the p-hydroxyphenacyl acetate phototrigger compound and its p-hydroxyacetophenone model compound." Click to view the E-thesis via HKUTO, 2005. http://sunzi.lib.hku.hk/hkuto/record/B31925613.

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16

Egidi, Franco. "Theoretical models for the calculation of electric properties and raman spectra of molecules in solution." Doctoral thesis, Scuola Normale Superiore, 2014. http://hdl.handle.net/11384/85800.

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17

Kuhlman, Andrew. "An Ab-Initio Study on the Chemical Modification of Raman Spectra of Organic Adsorbates on Semiconductor Surfaces." Bowling Green State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1402334244.

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18

Reichardt, Sven [Verfasser], Christoph [Akademischer Betreuer] Stampfer, and Ludger [Akademischer Betreuer] Wirtz. "Many-body perturbation theory approach to Raman spectroscopy and its application to 2D materials / Sven Reichardt ; Christoph Stampfer, Ludger Wirtz." Aachen : Universitätsbibliothek der RWTH Aachen, 2018. http://d-nb.info/1180505182/34.

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19

李昌運 and Cheong-wan Lee. "Time-resolved resonance Raman and density functional theory investigation of the T1 triplet states and radical cations ofsubstituted biphenyl compounds." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2001. http://hub.hku.hk/bib/B31224623.

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20

Lee, Cheong-wan. "Time-resolved resonance Raman and density functional theory investigation of the T1 triplet states and radical cations of substituted biphenyl compounds." Hong Kong : University of Hong Kong, 2001. http://sunzi.lib.hku.hk/hkuto/record.jsp?B22956311.

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21

Andersson, Edvin. "Spectroelectrochemical analysis of the Li-ion battery solid electrolyte interphase using simulated Raman spectra." Thesis, Uppsala universitet, Fasta tillståndets fysik, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-413474.

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Lithium Ion Batteries (LIBs) are important in today's society, powering cars and mobile devices. LIBs consist of a negative anode commonly made of graphite, and a positive cathode commonly made from transition metal oxides. Between these electrodes are separators and organic solvent based electrolyte. Due to the high potential of LIBs the electrolyte is reduced at the anode. The electrolyte reduction results in the formation of a layer called the Solid Electrolyte Interphase (SEI), which prohibits the further breakdown of the electrolyte. Despite being researched for over50 years, the composit

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22

Kovac, Philip. "Exploring time-dependent approaches towards the calculation of dynamics and spectroscopic signals: A mixed quantum/semiclassical wave packet method and the theory of transient absorption and femtosecond stimulated Raman scattering." Thesis, University of Oregon, 2018. http://hdl.handle.net/1794/23124.

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We present a time-dependent mixed quantum/semiclassical approach to calculating linear absorption spectra. Applying Variational Fixed Vibrational Basis/Gaussian Bath theory (FVB/GB) to the treatment of small molecules isolated in an extended cryogenic medium, an assumed time-scale separation between the few rapid, largely intramolecular modes of the guest and the several slower extended modes of the medium is utilized to partition a system from the surrounding bath. The system dynamics are handled with basis set methods, while the bath degrees of freedom are subject to a semiclasscial thawed G

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23

Vidal, Luciano Nassif. "Desenvolvimento de metodologias para o estudo do efeito Raman normal e ressonante utilizando modelos Ab initio dependentes do tempo." [s.n.], 2009. http://repositorio.unicamp.br/jspui/handle/REPOSIP/249083.

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Orientador: Pedro Antonio Muniz Vazquez<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Quimica<br>Made available in DSpace on 2018-08-14T17:56:25Z (GMT). No. of bitstreams: 1 Vidal_LucianoNassif_D.pdf: 1273955 bytes, checksum: 79e28497883fdc3e8ebe5907183a15d9 (MD5) Previous issue date: 2009<br>Resumo: O presente trabalho aborda o desenvolvimento de metodologias para o cálculo das intensidades absolutas do espalhamento Raman vibracional produzido por moléculas em fase gasosa. Com o objetivo de reduzir a demanda por recursos computacionais nestes cálculos, foram desenvol

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24

Chbeir, Ralph. "Correlating Melt Dynamics with Topological Phases of Homogeneous Chalcogenide- and Modified Oxide- Glasses Using Raman Scattering, Infra-Red Spectroscopy, Modulated-Differential Scanning Calorimetry and Volumetric Experiments." University of Cincinnati / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1573224465185235.

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25

Tristant, Damien. "Analyse des améliorations des propriétés électroniques des matériaux carbonés par interaction d'espèces chimiques : Approche numérique combinée à la spectroscopie Raman." Thesis, Toulouse, INSA, 2016. http://www.theses.fr/2016ISAT0005/document.

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Pour analyser les améliorations des propriétés électroniques des matériaux carbonés, une approche par la théorie de la fonctionnelle de la densité appuyée par la spectroscopie Raman a été utilisée. Le cœur de ce travail est l’étude du dopage dans le but d’ouvrir de nouvelles voies pour la conception de matériaux à nanocomposants innovants. Ces nouvelles structures sont des fibres dont la brique élémentaire est un nanotube de carbone ou des polymères chargés en nanocarbone avec des molécules optimisant la conduction électrique. Une brève introduction est présentée sur les espèces non-covalentes

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26

Silva, Bruno Poti e. "Propriedades estruturais, eletrônicas, ópticas e vibracionais do cristal de ureia sob formalismo DFT." reponame:Repositório Institucional da UFC, 2014. http://www.repositorio.ufc.br/handle/riufc/9061.

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SILVA, Bruno Poti e. Propriedades estruturais, eletrônicas, ópticas e vibracionais do cristal de ureia sob formalismo DFT. 2014. 97 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2014.<br>Submitted by Edvander Pires (edvanderpires@gmail.com) on 2014-09-12T19:37:01Z No. of bitstreams: 1 2014_dis_bpsilva.pdf: 12912641 bytes, checksum: fc4c9bac87d198c8c4aa0d75b058e861 (MD5)<br>Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2014-09-12T19:51:21Z (GMT) No.

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27

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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Santos, Carlos Alberto Andrade Serra dos. "Estudo de espalhamento Raman em cristais de L-tirosina hidroclorídrica submetidos a altas pressões." Universidade Federal do Maranhão, 2017. http://tedebc.ufma.br:8080/jspui/handle/tede/1754.

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Submitted by Rosivalda Pereira (mrs.pereira@ufma.br) on 2017-07-21T18:04:23Z No. of bitstreams: 1 CarlosSantos.pdf: 7721249 bytes, checksum: ee220ca2d9a3d156b8c575c28854ffea (MD5)<br>Made available in DSpace on 2017-07-21T18:04:23Z (GMT). No. of bitstreams: 1 CarlosSantos.pdf: 7721249 bytes, checksum: ee220ca2d9a3d156b8c575c28854ffea (MD5) Previous issue date: 2017-02-28<br>Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)<br>Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão (FAPEMA)<br>In this work L-tyrosine hydrochloride crystal

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29

Ryder, Matthew. "Physical phenomena in metal-organic frameworks : mechanical, vibrational, and dielectric response." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:c7a51278-19d7-45ae-825a-bac8040775a7.

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This thesis entails the utilisation of ab initio density functional theory (DFT) in conjunction with neutron and synchrotron spectroscopy to study the mechanical, vibrational, and dielectric response of metal-organic framework (MOF) materials at the molecular level. MOFs are crystalline materials with nanoscale porosity, which have garnered immense scientific and technological interest for a wide variety of innovative engineering applications. One part of the thesis involves using low-frequency lattice vibrations to characterise the various physical motions that are possible for framework mate

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30

Silva, Agmael MendonÃa. "Structural Properties Electronic and Vibrational Crystals Aspartic Acid (Asp): Computer Simulations in Formalism DFT." Universidade Federal do CearÃ, 2015. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=14934.

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FundaÃÃo Cearense de Apoio ao Desenvolvimento Cientifico e TecnolÃgico<br>Computer simulations within the Density Functional Theory (DFT) formalism were accomplished to find the structural, electronic and vibrational properties of aspartic acid (Asp) crystals in the L-anhydrous, L-monohydrated, and DL-anhydrous phases. Aspartic acid is a non-essential amino acid with a role in the fadigue resistance mechanism. It also works as an excitatory neurotransmitter in the brain, contributes to eliminate any excess of toxins from the cells and is capable to affect RNA synthesis. The computer codes CAST

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31

Silva, JosÃ GlÃucio da. "Propriedades Vibracionais do DipeptÃdeo L-Alanil-Alanina submetido a deformaÃÃes homogÃneas." Universidade Federal do CearÃ, 2015. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=16095.

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CoordenaÃÃo de AperfeiÃoamento de NÃvel Superior<br>O cristal dipeptÃdeo L-Alanil-L-alanina (Ala-Ala) foi estudado atravÃs da tÃcnica de espalhamento Raman polarizado submetido a deformaÃÃes homogÃneas. Os cristais foram crescidos pela tÃcnica de evaporaÃÃo lenta a partir de uma soluÃÃo aquosa supersaturada do pÃ do cristal. Medidas de raios-x foram realizadas para confirmar a estrutura cristalina do cristal. Foram realizadas medidas de espalhamento Raman polarizado a temperatura ambiente, bem como anÃlise da teoria de grupos para o grupo fator C4 juntamente com uma classificaÃÃo exploratÃria

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32

Pan, Cheng-Ta. "Electron energy loss spectroscopy of graphene and boron nitride with impurities or defects in the transmission electron microscope." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/electron-energy-loss-spectroscopy-of-graphene-and-boron-nitride-with-impurities-or-defects-in-the-transmission-electron-microscope(c5e574fb-fca6-4ccb-9ebc-60a3ba5c345b).html.

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The two-dimensional material graphene possesses many impressive properties such asextraordinary carrier mobility, mechanical stiffness and optical transmittance. However,the properties of pristine graphene do not always complement the requirements of applications. Of particular interest, a band gap is needed for electronic logic devices. Recent research shows that using few-layer hexagonal boron nitride as a substrate for graphene-based electronic devices can open a band gap in graphene. Also, introducing impurities such as hydrogen atoms, transition metals or silicon atoms on or within graphe

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33

Silva, José Gláucio da. "Propriedades Vibracionais do Dipeptídeo L-Alanil-Alanina submetido a deformações homogêneas." reponame:Repositório Institucional da UFC, 2015. http://www.repositorio.ufc.br/handle/riufc/15578.

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SILVA, José Gláucio da. Propriedades Vibracionais do Dipeptídeo L-Alanil-Alanina submetido a deformações homogêneas. 2015. 131 f. Tese (Doutorado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2015.<br>Submitted by Edvander Pires (edvanderpires@gmail.com) on 2016-03-18T16:45:00Z No. of bitstreams: 1 2015_tese_jgsilva.pdf: 4602304 bytes, checksum: c589f914ff64a0ac8fd63892133504ba (MD5)<br>Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2016-03-18T16:46:19Z (GMT) No. of bitstrea

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34

Baiardi, Alberto. "Development of computational methods for the simulation of vibrational and electronic spectra of medium-to-large sized molecular systems." Doctoral thesis, Scuola Normale Superiore, 2018. http://hdl.handle.net/11384/85999.

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35

Davies, Heather. "Mucins in the alimentary canal : their structure and interactions with polyphenols." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/mucins-in-the-alimentary-canal-their-structure-and-interactions-with-polyphenols(76aaa531-bf78-4be1-94a7-c8b4db9114bb).html.

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The polymeric gel-forming mucins provide the structural framework of saliva and the mucus barriers that cover the mucosal surfaces of the alimentary canal. Dietary compounds may influence the barrier properties of these protective layers. The effects of green tea polyphenols, which have many health benefits but have low bioavailability and contribute to the astringency of green tea, on the structural properties of the mucins in the alimentary canal are investigated here. Using well characterised, highly purified salivary mucins MUC5B and MUC7, and porcine gastric mucins, the effects of the gre

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36

Zaki, Mohammed Reda. "Synthesis, structure and optical properties of new tellurium oxide-based glasses within the TeO₂-TiO₂-WO₃ and TeO₂-NbO₂̩ ̩₅-WO₃ systems." Thesis, Limoges, 2018. http://www.theses.fr/2018LIMO0017/document.

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Ce travail est une contribution à la compréhension de la structure à courte et moyenne distance des verres à base de TeO₂ via de nouveaux verres au sein des systèmes TeO₂-TiO₂-WO₃ (TTxWy) et TeO₂-NbO₂ ̩₅-WO₃ (TNxWy). De pertinentes corrélations sont révélées entre leurs propriétés structurales (en utilisant la spectroscopie Raman) et optiques. Globalement, l’ajout de TiO₂, WO₃ ou NbO₂ ̩₅ n’engendre aucune évolution structurale brutale. L’ajout de TiO2 induit une séparation de phases entre les régions amorphes riches en TiO2 et le réseau riche en TeO2. Cette interprétation est en accord avec le

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37

Sil, Sanchita. "Raman Spectroscopy Applications to High Energy Materials." Thesis, 2014. http://hdl.handle.net/2005/3029.

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Detection of explosives has always been a challenging issue all over the world. Different analytical techniques and instrumentation methods have been explored to obtain a 100% fail proof detector. Some technologies have matured and have been deployed in the field already. However, active research is still being pursued to make the ultimate explosive detection device. The present thesis broadly addresses the development of Raman spectroscopy based techniques for the detection of explosives. Although Raman spectroscopy has technologically developed and has become a regular tool for chemical iden

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Fumero, Giuseppe. "Novel control knobs for multidimensional stimulated Raman spectroscopy." Doctoral thesis, 2019. http://hdl.handle.net/11573/1274663.

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Understanding the behavior of complex systems is greatly simplified when the proper energy and time scales over which their evolution occurs are investigated. Consequently, deciphering the dynamics of atoms and molecules requires to access the domain of femtoseconds, and even shorter timescales are involved in the case of electrons. Probing such extreme phenomena is the challenging task at which ultrafast spectroscopy aims. In the last forty years, the development of pulsed laser sources and nonlinear optical techniques has allowed the study of phenomena invisible to electronic devices, thro

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Obiosa-Maife, Collins. "Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy." Master's thesis, 2009. http://hdl.handle.net/10048/803.

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This represents a proof-of-concept study of the appropriateness of vibrational and NMR spectroscopy for predicting the molecular structure of large molecules on the basis of a library of small molecules. Density Functional Theory (DFT) B3LYP/6-311G was used generate all spectra. 20 model compounds comprising two multiple-ringed polynuclear aromatic hydrocarbons (PAHs) connected by varying aliphatic chain-lengths were investigated. A least squares optimization algorithm was developed to determine the contribution of molecular subunits in the model compounds. 1H and 13C NMR spectroscopy failed t

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Pavel, Ioana-Emilia. "Vibrational spectroscopy and density functional theory calculations, a powerful approach for the characterization of pharmaceuticals and new organometallic complexes." Doctoral thesis, 2003. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-7186.

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In the current work, several well-known pharmaceuticals (1,4-dihydrazinophthalazine sulfate, caffeine, and papaverine hydrochloride) and new organometallic compounds (nickel(II) cupferronato complexes NiL2An, L = PhN2O2-, n = 1, A = o-phenanthroline (1), o,o’-bipyridine (2) and n = 2, A = H2O (3), o-NH2Py (4), o-C6H4(NH2)2 (5); silylene-bridged dinuclear iron complexes [Cp(OC)2Fe]2SiX2 (X = H (6), F (7), Cl (8), Br (9), I (10)); 3-silaoxetane 3,3-dimethyl-2,2,4,4-tetraphenyl-1-oxa-3-silacyclobutane (11) and 3-silathietane 3,3-dimethyl-2,2,4,4-tetraphenyl-1-sila-3-thiacyclobutane (12) compounds

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41

Varnali, T., and Howell G. M. Edwards. "Raman spectroscopic fingerprints of scytonemin-imine: density functional theory calculations of a novel potential biomarker." 2014. http://hdl.handle.net/10454/10546.

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No<br>Scytonemin-imine, a novel derivative of scytonemin, has been isolated and identified very recently and proposed to serve as a photoprotective biomarker for certain bacteria growing under intense photon flux density. This study predicts theoretically the Raman spectrum of scytonemin-imine by density functional theory calculations and provides comparison of major bands to those of scytonemin, the parent compound for which both the experimentally characterized and theoretically predicted spectra exist in the literature. It is proposed to be an addendum to the collection of our previous work

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42

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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43

Baia, Gheorghe Lucian. "Theory and applications of confocal micro-Raman spectroscopy on hybrid polymer coatings and PDMS membranes and spectroscopic studies of doped B2O3-Bi2O3 glass systems." Doctoral thesis, 2002. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-4606.

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The thesis consists of two major parts. The first part contains a theoretical-experimental study of confocal micro-Raman spectroscopy on hybrid polymer coatings and an application of this spectroscopic method on PDMS-membranes. The theoretical-experimental study includes the application of a model that describes the influence of the refraction effect on the focus length on confocal Raman experiments, and the development of a new model that additionally takes into account the effect of diffraction on the focus dimensions. A parallel comparison between these two theoretical approaches and experi

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Venkatraman, Ravi Kumar. "Solvent Effects on Photochemistry and Photophysics of Aromatic Carbonyls : A Raman and Computational study." Thesis, 2016. http://etd.iisc.ernet.in/handle/2005/2921.

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Solvent effects play diverse roles in myriads of chemical, physical and biological processes. The solvent interacts with the solute by: i) non-specific (Coulombic, van der Waals interactions) and ii) specific interactions (hydrogen bonding, etc.). These interactions are responsible for solvation of the solute and are collectively termed as “solvent polarity”. Differential solvation of ground and excited electronic states is manifested in the absorption spectrum as a change in the band position, intensity or shape, which is termed as “solvatochromism”. Intermolecular hydrogen bonding (IHB) is a

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Ahmed, Aftab. "Metallic nanostructures for enhanced sensing and spectroscopy." Thesis, 2012. http://hdl.handle.net/1828/4124.

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The interaction of light and matter at nanoscale is the subject of study of this dissertation. Particularly, the coupling of light to surface plasmons and their applications in the fields of spectroscopy and sensing is the focus of this work. In terms of spectroscopy, the simple reason of using light to study the chemical structures of different materials is the fact that the energy of light lies in the range of vibrational and electronic transitions of matter. Further, the ability to squeeze light to subwavelength dimensions opens up new possibilities of designing nano-optical devices. In thi

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Shukla, A., E. Khan, M. H. D. Bashir Alsirawan, R. Mandal, P. Tandon, and Venu R. Vangala. "Spectroscopic (FT-IR, FT-Raman, and 13C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals." 2019. http://hdl.handle.net/10454/17019.

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Yes<br>Cocrystallization is an attractive approach to improving the physicochemical properties of active pharmaceutical ingredients (APIs), which have great potential in drug development. Accordingly, there is a growing need to understand the physicochemical changes that occur upon co-crystallisation. This work focuses on the combined use of spectroscopy and density functional theory (DFT) calculations to understand the molecular structure, hydrogen bond interactions and physicochemical properties of a pharmaceutical cocrystal. Solid-state NMR (ssNMR) spectroscopy can provide detailed molecula

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Baia, Gheorghe Lucian [Verfasser]. "Theory and applications of confocal micro-Raman spectroscopy on hybrid polymer coatings and PDMS membranes and spectroscopic studies of doped B2O3-Bi2O3 glass systems / vorgelegt von Gheorghe Lucian Baia." 2003. http://d-nb.info/969699360/34.

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Moigno, Damien. "Study of the ligand effects on the metal-ligand bond in some new organometallic complexes using FT-Raman and -IR spectroscopy, isotopic substitution and density functional theory techniques." Doctoral thesis, 2001. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-3101.

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The present studies which have been performed in the work-group C-2 (Prof. W. Kiefer) within the program of the Sonderforschungsbereichs 347, deal with the FT-Raman and –IR spectroscopy on new organometallic complexes, synthesized in the work-groups B-2 (Prof. W. Malisch), B-3 (Prof. W. A. Schenk), D-1 (Prof. H. Werner) and D-4 (Prof. D. Stalke). The FT-Raman spectra recorded at 1064 nm led to very useful and interesting information. Furthermore, the DFT calculations which are known to offer promise of obtaining accurate vibrational wavenumbers, were successfully used for the assignment of the

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Piergies, Natalia. "Analysis of the molecular structures of boron analogues of amino acids, potential kinase inhibitors, by vibrational spectroscopy methods." Praca doktorska, 2014. https://ruj.uj.edu.pl/xmlui/handle/item/59397.

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Przedmiotem niniejszej rozprawy doktorskiej jest następująca grupa Nbenzylamino(boronofenylo)metylo pochodnych kwasów fosfonowych: N-benzyloamino-(3-boronofenylo)-S-metylofosfonowy, N-benzyloamino-(4-boronofenylo)-S-metylofosfonowy, N-benzyloamino-(2-boronofenylo)-R-metylofosfonowy, N-benzyloamino-(3-boronofenylo)-R-metylofosfonowy i N-benzyloamino-(4-boronofenylo)-R-metylofosfonowy. Związki te są potencjalnymi substancjami hamującymi aktywność enzymów z grupy kinaz. Deregulacja funkcji kinaz białkowych została rozpoznana w różnego rodzaju chorobach nowotworowych. Aktywność kinaz białkowych w

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Moigno, Damien [Verfasser]. "Study of the ligand effects on the metal ligand bond in some new organometallic complexes using FT-Raman and -IR spectroscopy, isotopic substitution and density functional theory techniques / vorgelegt von Damien Moigno." 2002. http://d-nb.info/966051335/34.

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