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Tesi sul tema "Potential energy surfaces – Congresses"

Autore: Grafiati

Pubblicato: 29 luglio 2024

Ultima modifica: 31 luglio 2025

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1

Maslen, Paul E. "Anharmonic potential energy surfaces." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240073.

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2

Mort, Steven P. "Potential energy surfaces for SiHâ†2+." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240482.

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3

Bholoa, Ajeevsing. "Potential energy surfaces using neural networks." Thesis, Loughborough University, 2006. https://dspace.lboro.ac.uk/2134/35257.

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A neural network is developed to fit a potential energy surface of silicon derived from Frauenheim tight-binding data for silicon. The tight-binding method retains the essentials of quantum mechanics for electronic structure calculations but is faster to calculate than a full ab initio model. The development of the neural network potential energy surface was carried out by a progressive refinement of the design parameters. The refinement of the models went hand in hand with the difficulty encountered in developing a transferable network potential. Both equilibrium and non-equilibrium parts of

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4

Merritt, Jeremy Miles Baer Tomas. "Spectroscopic probes of reactive potential energy surfaces." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2006. http://dc.lib.unc.edu/u?/etd,385.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2006.<br>Title from electronic title page (viewed Oct. 10, 2007). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.

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5

Rempe, Susan Lynne Beamis. "Potential energy surfaces for vibrating hexatomic molecules /." Thesis, Connect to this title online; UW restricted, 1998. http://hdl.handle.net/1773/8536.

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6

Howson, Joanna M. M. "Obtaining potential energy surfaces of Van der Waals molecules." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/4488/.

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Two different methods were used to obtain a potential energy surface for the Arco molecule. One involved choosing a functional form for the repulsion and dispersion energies whose parameters were determined by a fit to experimental data. A physically justified potential that agreed with experiment could not be obtained. The other method was based on calculating ab initio interaction energies at different configurations of the molecule and interpolating between them. The resulting surface was scaled in the energy and the co-ordinates. Improved agreement was achieved for most observed bound stat

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7

Kain, Jacqueline Sophie. "Constructing ab initio and empirical potential energy surfaces for water." Thesis, University College London (University of London), 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.248404.

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8

Craven, W. A. "Potential energy surfaces and molecular dynamics of sulphur-oxygen systems." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372715.

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9

Chen, Yizhou. "Adhesion of Spider Glue on Different Surface Energy and Surface Potential Surfaces." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1462227997.

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10

Reeves, Christopher Thomas. "Kinetics and dynamics of adsorption on single crystal semiconductor and metal surfaces." Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3035962.

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11

Mann, Jennifer Erin. "Probing the potential energy surfaces of elementary neutral reactions using dissociative charge exchange." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2008. http://wwwlib.umi.com/cr/ucsd/fullcit?p3335027.

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Thesis (Ph. D.)--University of California, San Diego, 2008.<br>Title from first page of PDF file (viewed December 5, 2008). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references.

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12

Joo, Hyun. "Exploring potential energy sources and reaction mechanisms of inorganic molecules by computational methods." Auburn, Ala., 2005. http://repo.lib.auburn.edu/2005%20Fall/Dissertation/JOO_HYUN_55.pdf.

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13

Ruiz-Barragán, Sergi. "Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control." Doctoral thesis, Universitat de Girona, 2014. http://hdl.handle.net/10803/283964.

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Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are not isolated points, CI form seam between PES. One way to study they is to find the minimum energy CI (MECI). For this reason, in this thesis, a new algorithm for finding MECI has been proposed: Double Newton-Raphson (DNR). The algorithm has been implemented in Gaussian® program for fully-quantum calculations and ONIOM ones. It has been tested with other algorithms with a test set with correct res

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14

Yang, Juan. "Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states." Diss., Texas A&M University, 2003. http://hdl.handle.net/1969.1/5900.

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The vibrational potential energy surfaces in electronic ground and excited states of several ring molecules were investigated using several different spectroscopic methods, including far-infrared (IR), Raman, ultraviolet (UV) absorption, fluorescence excitation (FES), and single vibronic level fluorescence (SVLF) spectroscopies. Based on new information obtained from SVLF and millimeter wave spectra, the far-IR spectra of coumaran were reassigned and the one-dimensional ring-puckering potential energy functions for several vibrational states in the S0 ground state were determined. The barrier

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15

Daud, Mohammad Noh. "Quantum mechanical study of the potential energy surfaces and photodissociation dynamics of Nâ‚‚O." Thesis, University of Bristol, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.425078.

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16

Qawasmeh, Yasmeen Jamal [Verfasser]. "Two-Dimensional Potential Energy Surfaces of Binding CO/NO with Coinage Metals / Yasmeen Qawasmeh." Berlin : Freie Universität Berlin, 2020. http://d-nb.info/1212435400/34.

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17

Zhong, Meili. "Kinetics, potential energy surfaces, and structure-reactivity relationships of gas phase ion molecule reactions. /." May be available electronically:, 1997. http://proquest.umi.com/login?COPT=REJTPTU1MTUmSU5UPTAmVkVSPTI=&clientId=12498.

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18

Qawasmeh, Yasmeen [Verfasser]. "Two-Dimensional Potential Energy Surfaces of Binding CO/NO with Coinage Metals / Yasmeen Qawasmeh." Berlin : Freie Universität Berlin, 2020. http://d-nb.info/1212435400/34.

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19

Mordaunt, David H. "Photodissociation dynamics of small atmospherically important molecules." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388430.

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20

Stevenson, Kip Patrick. "Anisotropic potential energy surfaces for atmospheric gas : unsaturated hydrocarbon molecule interactions from differential scattering experiments /." Thesis, Connect to this title online; UW restricted, 1997. http://hdl.handle.net/1773/11613.

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21

Rohrdanz, Mary A. "Intermolecular communication via lattice phonons, probed by ultrafast spectroscopy /." view abstract or download file of text, 2005. http://wwwlib.umi.com/cr/uoregon/fullcit?p3190543.

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Thesis (Ph. D.)--University of Oregon, 2005.<br>Typescript. Includes vita and abstract. Includes bibliographical references (leaves 79-80). Also available for download via the World Wide Web; free to University of Oregon users.

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22

Atahan, Sule. "Potential energy surfaces and reaction dynamics studies of small triatomic systems O+H2, OH+H and OH+D /." College Park, Md. : University of Maryland, 2006. http://hdl.handle.net/1903/3463.

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Thesis (Ph. D.)--University of Maryland, College Park, 2006.<br>Thesis research directed by: Chemistry. Title from t.p. of PDF. Includes bibliographical references. Published by UMI Dissertation Services, Ann Arbor, Mich. Also available in paper.

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23

Jitariu, Luminita Carmen. "Theoretical study of potential energy surfaces for reactions of the NOâ†3 radical with small radicals in the atmosphere." Thesis, University of Warwick, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.340635.

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24

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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25

Deskevich, Michael. "Large amplitude quantum mechanics in polyatomic hydrides and multistate electronic potential energy surfaces of highly electronegative fluorine + polyatomic hydride reactive systems." Connect to online resource, 2007. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3288866.

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26

Koczor-Benda, Zsuzsanna [Verfasser], and Thomas-Christian [Akademischer Betreuer] Jagau. "Analytic gradient techniques for investigating the complex-valued potential energy surfaces of electronic resonances / Zsuzsanna Koczor-Benda ; Betreuer: Thomas-Christian Jagau." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2019. http://d-nb.info/1180981936/34.

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27

Alexander, William Andrew. "Theoretical and experimental studies of energy transfer dynamics in collisions of atomic and molecular species with model organic surfaces." Diss., Virginia Tech, 2009. http://hdl.handle.net/10919/26857.

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A full understanding of chemical reaction dynamics at the gas/organic-surface interface requires knowledge of energy-transfer processes that happen during the initial gas/surface collision. We have examined the influence of mass and rovibrational motion on the energy-transfer dynamics of gas-phase species scattering from model organic surfaces using theory and experiment. Molecular-beam scattering techniques were used to investigate the rare gases, Ne, Ar, Kr, and Xe, and the diatomics, N<sub>2</sub> and CO, in collisions with CH<sub>3</sub>- and CF<sub>3</sub>-terminated self-assembled mon

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28

Kalugina, Yulia. "Theoretical investigation of the potential energy, dipole moment and polarizability surfaces of the CH4 - N2 and C2H4 - C2H4 van der Waals complexes." Phd thesis, Université de Bourgogne, 2010. http://tel.archives-ouvertes.fr/tel-00621218.

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In the present thesis both ab initio and analytical calculations were carried out for thepotential energy, dipole moment and polarizability surfaces of the weakly bound van der Waals complexes CH4-N2 and C2H4-C2H4 for a broad range of intermolecular separations and configurations in the approximation of the rigid interacting molecules. For ab initio calculations the CCSD(T), CCSD(T)-F12 and less computationally expensive methods such as MP2, MP2-F12, SAPT, DFT-SAPT were employed (for all methods the aug-cc-pVTZ basis set was used). The BSSE correction was taken into account during the calculat

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29

Steffen, Julien Verfasser], Bernd [Akademischer Betreuer] [Hartke, and Carolin [Gutachter] König. "Towards High-Quality Black-Box Chemical Reaction Rates with System-Specific Potential Energy Surfaces / Julien Steffen ; Gutachter: Carolin König ; Betreuer: Bernd Hartke." Kiel : Universitätsbibliothek Kiel, 2020. http://nbn-resolving.de/urn:nbn:de:gbv:8-mods-2020-00061-7.

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30

Steffen, Julien [Verfasser], Bernd [Akademischer Betreuer] Hartke, and Carolin [Gutachter] König. "Towards High-Quality Black-Box Chemical Reaction Rates with System-Specific Potential Energy Surfaces / Julien Steffen ; Gutachter: Carolin König ; Betreuer: Bernd Hartke." Kiel : Universitätsbibliothek Kiel, 2020. http://d-nb.info/1205735372/34.

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31

Belisario-Lara, Daniel E. "Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics." FIU Digital Commons, 2018. https://digitalcommons.fiu.edu/etd/3819.

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Two reaction classes have been studied computationally including the pyrolysis of various components of airplane fuels, such as decane, dodecane, butylbenzene isomers, and JP-10 (exo-tetrahydrodicyclopentadiene), and oxidation of a group of molecules belonging to the class of Polycyclic Aromatic Hydrocarbons (PAHs). Investigation of both reaction classes have been performed using ab initio quantum chemistry methods with the Gaussian 09 and MOLPRO programs at various levels of theory. Initially, Potential Energy Surfaces (PES) were generated at the G3(MP2,CC)/B3LYP/6-311G** level of theory for

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32

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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33

Henkelman, Graeme. "Methods for calculating rates of transitions with application to catalysis and crystal growth /." Thesis, Connect to this title online; UW restricted, 2001. http://hdl.handle.net/1773/8557.

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34

Ibargüen, becerra César. "Effet des forces de van der Waals sur la dynamique de l'azote et de l'hydrogène en interaction avec la surface de W(100)." Thesis, Bordeaux, 2019. http://www.theses.fr/2019BORD0261.

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Une littérature scientifique nourrie est consacrée aux processus élémentaires hétérogènes se produisant à l’interface gaz-solide en raison de leur rôle clé dans de nombreux domaines. Ainsi, l’interaction d’atomes et de molécules avec les surfaces revêt une importance primordiale dans l’étude de la catalyse hétérogène, la combustion, la corrosion, le stockage de l’hydrogène, l’industrie automobile et pétrolière, les interactions plasma/paroi dans le contexte du réacteur expérimental thermonucléaire (ITER), les technologies du spatial, la chimie atmosphérique et l’astrochimie, pour citer quelque

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35

Keller, Johannes Friedrich [Verfasser], Caroline [Akademischer Betreuer] Lasser, George A. [Akademischer Betreuer] Hagedorn, and Christian [Akademischer Betreuer] Lubich. "Quantum Dynamics on Potential Energy Surfaces : Simpler States and Simpler Dynamics / Johannes Friedrich Keller. Betreuer: Caroline Lasser. Gutachter: Caroline Lasser ; George A. Hagedorn ; Christian Lubich." München : Universitätsbibliothek der TU München, 2015. http://d-nb.info/1078420599/34.

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36

Layfield, Joshua Parker. "Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces." Diss., Virginia Tech, 2011. http://hdl.handle.net/10919/37222.

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Comprehension of reactive chemical dynamics in the gas phase and at the gas/organic-surface interface and non-reactive dynamics at the interface between hydrophobic surfaces and water requires an understanding of the fundamental atomic and molecular interactions that undergird these important phenomena. In an effort to study these regimes of chemical interaction, we have performed computational simulations that probe the dynamics of chemical systems that exemplify each of these domains. To study gas-phase chemical dynamics, we reparametrized semiempirical Hamiltonians so that they can accura

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37

Kolmann, Stephen. "Accurate studies of weakly bound systems." Thesis, The University of Sydney, 2014. http://hdl.handle.net/2123/12895.

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This thesis investigates the “grand challenge” problem of hydrogen storage. We use H2 binding to Li+-doped benzene as a model for Li-doped metal-organic framework (MOF) and Li-doped carbon-based hydrogen storage materials. The lithium dopant acts to increase the H2 binding enthalpy, with the hope that these materials may be appropriate for room temperature hydrogen storage. Improvements to the iterative procedure used to Grow modified Shepard interpolated PESs are developed in the context of the SSSH radical, a “floppy” system where the ground state structure has not previously been character

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38

Ramachandran, Ragav. "Excitation collisionnelle des molécules NH et ND par He et H2 : théorie, comparaison avec les expériences et application astrophysique." Thesis, Normandie, 2020. http://www.theses.fr/2020NORMLH02.

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La molécule NH est cruciale dans la chimie de l'azote interstellaire car elle est un intermédiaire lors de la formation d'ammoniac dans l'MIS. L'abondance de cette espèce est une sonde cruciale de la chimie de l'azote. Avec les progrès des techniques d'observation, des transitions hautement résolues de ces molécules dans l'MIS ont été observées. Cependant, les rapports d'abondance observés des hydrures d'azote ne correspondent pas aux modèles astrochimiques. Les isotopologues sont utilisés pour sonder les voies chimiques. Pour une analyse précise de ces observations spectrales, des méthodes de

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39

Opoku-Agyeman, Bernice. "Complexities in Nonadiabatic Dynamics of Small Molecular Anions." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503094708588515.

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40

Schröder, Benjamin. "Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-12DA-1.

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41

Martin, Ludovic. "Contribution théorique à l'étude de la réactivité élémentaire gaz/surface d'intérêt en rentrée atmosphérique." Thesis, Bordeaux 1, 2009. http://www.theses.fr/2009BOR13823/document.

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Lors d’une rentrée atmosphérique, les boucliers thermiques des véhicules spatiaux subissent un échauffement considérable dont une fraction significative (~30%) est attribuée aux réactions chimiques à leur surface. Cette thèse contribue à la compréhension de cette réactivité hétérogène, la catalycité, au moyen des outils de la chimie théorique. Une méthode de construction de surface d’énergie potentielle globale est développée et appliquée à l’étude de la dynamique de processus élémentaires (adsorption moléculaire dissociative, absorption atomique, recombinaison Eley-Rideal …) pour les systèmes

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42

Lara, Moreno Miguel. "Etude des mécanismes possibles de formation et de destruction d'anions dans le milieu interstellaire." Thesis, Bordeaux, 2018. http://www.theses.fr/2018BORD0220/document.

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L’étude des mécanismes de formation et de destruction des anions moléculaires est devenu un champ d’intérêt prononcé après la détection récente de six anions moléculaires (C4H-, C6H-, C8H-, CN-, C3N-, C5N-) dans le milieu interstellaire.Dans les environnements interstellaires où la densité d’électrons est relativement importante, le canal principal de formation de ces anions devrait être l’attachement électronique radiatif. Mais il manque aujourd’hui des données expérimentales et théoriques permettant d’évaluer cette hypothèse. D’autre part, le photodétachement est la principale cause de destr

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43

Bocklitz, Sebastian. "Conformational spectroscopy of flexible chain molecules near the folding limit." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-002E-E35F-A.

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44

Cornaton, Yann. "Etude quantique des liaisons fortes et faibles : développement de fonctionnelles "doubles-hybrides" et de surfaces de potentiel analytiques." Phd thesis, Université de Strasbourg, 2013. http://tel.archives-ouvertes.fr/tel-00997412.

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Les travaux réalisés au cours de cette thèse se décomposent en deux thèmes principaux, eux-même subdivisés enplusieurs projets. D'une part, des travaux ont été menés concernant l'analyse et le développement de fonctionnelles " doubles hybrides ". Une analyse des fonctionnelles " doubles hybrides " à séparation linéaire le long de la connexionadiabatique a été proposée. Une nouvelle fonctionnelle " double hybride " à séparation de portée basée sur uneséparation alternative de l'énergie d'échange et de corrélation, RSDHf, a été développée. D'autre part, des travaux quant au développement de surf

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45

Toliautas, Stepas. "Elektroninio sužadinimo procesai fotoaktyviose organinėse molekulėse." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2014. http://vddb.library.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100514-01959.

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Elektroninio sužadinimo evoliucija šviesai jautriose molekulėse yra reiškinys, kuriuo remiantis įmanoma nagrinėti daugelį natūralių ir dirbtinių procesų: augalų ir bakterijų fotosintezę, regos mechanizmą, optomechaninių bei optoelektroninių prietaisų (pavyzdžiui, organinių šviestukų) veikimą. Teoriškai šis reiškinys modeliuojamas sprendžiant laikinę Šriodingerio lygtį. Deja, toks sprendimas realiems, praktiškai panaudojamiems junginiams šiandien yra per sudėtingas uždavinys, todėl jį tenka keisti supaprastinant nagrinėjamų junginių modelius arba sprendimo metodiką. Šioje disertacijoje aprašomų

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46

Toliautas, Stepas. "Electronic excitation processes of photoactive organic molecules." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2014. http://vddb.library.lt/obj/LT-eLABa-0001:E.02~2014~D_20140929_100526-37294.

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Evolution of the electronic excitation is a general process that can be used to explain many natural and artificial phenomena, such as photosynthesis in plants and bacteria, biological mechanism of vision, and operating principles of optomechanical and optoelectronic devices. This process is theoretically modeled by solving the time-dependent Schroedinger equation. However, such treatment is too computationally expensive to be used for practical molecular systems. Therefore, either models of the structure of the systems or the solving procedure itself must be simplified to get the desired resu

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47

Ringer, Ashley L. "From small to big." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/28089.

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Thesis (M. S.)--Chemistry and Biochemistry, Georgia Institute of Technology, 2009.<br>Committee Chair: Sherrill, C. David; Committee Member: Bredas, Jean-Luc; Committee Member: El-Sayed, Mostafa A.; Committee Member: Harvey, Stephen C; Committee Member: Hernandez, Rigoberto.

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48

Milia, Valentin. "Couplage de modèles de chimie quantique et d'algorithmes haute performance pour l'exploration globale du paysage énergétique de systèmes atomiques et moléculaires." Electronic Thesis or Diss., Université de Toulouse (2023-....), 2024. http://www.theses.fr/2024TLSEP095.

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L'objectif principal de cette thèse est de développer des méthodes efficaces pour caractériser les conformations des molécules à un niveau quantique. Différentes méthodes dédiées au calcul de l'énergie potentielle d’une molécule sont examinées, ainsi que les schémas d'exploration globale des surfaces d'énergie potentielle (SEP) les plus populaires sont présentés. Une contribution clé de cette thèse est le couplage de la méthode IGLOO (Iterative Global exploration and LOcal Optimization), inspirée de la robotique, mise en œuvre dans le logiciel MoMA, avec le potentiel basé sur la “Density-Funct

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49

Gannouni, Mohamed Achref. "Approche théorique des collisions réactives de type ion-molécule." Thesis, Paris Est, 2014. http://www.theses.fr/2014PEST1108/document.

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La collision entre l'ion hydroxyle (OH+) et l'atome d'hydrogène (H) joue un rôle majeur en physico-chimie de l'atmosphère et en astrophysique. Pour l'étude de ce système, nous avons générés la surface d'énergie potentielle tridimensionnelle (SEP-3D) globale doublet de la réaction H + OH+ --- H2O+ (X2B1)--- O + H2+. Les calculs électroniques ont été effectués au niveau MRCI avec la base aug-cc-pV5Z en incluant la correction des erreurs de superposition de base (BSSE). Cette SEP couvre la région moléculaire et les régions des longues portées pour les différents canaux : OH+ + H, O + H2+ et la ré

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Mačernis, Mindaugas. "Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144829-49678.

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Disertacijoje nagrinėjamas galimas aplinkos poveikis organinių molekulių elektroninių būsenų savybėms. Tam tikslui yra naudojami kompiuterizuotieji kvantinės mechanikos metodai, kuriais remiantis nagrinėjamos įvairių molekulių savybės. Ištirtos 2-(N-metil-α-iminoethyl)-fenol ir N-triphenylmethylsalicylidene imine molekelulių, esančių poliniame tirpiklyje, struktūros pagrindinėje ir sužadintose elektroninėse būsenose. Pirmą kartą parodyta, kad, norint gauti teisingą kokybinį ir artimą kiekybiniam vidujmolekulinės protono pernašos potencinės energijos paviršių, būtina atsižvelgti į polinių tir

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