Дисертації з теми "Molecular Charge"
Оформте джерело за APA, MLA, Chicago, Harvard та іншими стилями
Ознайомтеся з топ-50 дисертацій для дослідження на тему "Molecular Charge".
Біля кожної праці в переліку літератури доступна кнопка «Додати до бібліографії». Скористайтеся нею – і ми автоматично оформимо бібліографічне посилання на обрану працю в потрібному вам стилі цитування: APA, MLA, «Гарвард», «Чикаго», «Ванкувер» тощо.
Також ви можете завантажити повний текст наукової публікації у форматі «.pdf» та прочитати онлайн анотацію до роботи, якщо відповідні параметри наявні в метаданих.
Переглядайте дисертації для різних дисциплін та оформлюйте правильно вашу бібліографію.
Renfrow, Steven N. (Steven Neal). "Charge State Distributions in Molecular Dissociation." Thesis, University of North Texas, 1998. https://digital.library.unt.edu/ark:/67531/metadc278340/.
Повний текст джерелаSmith, P. E. "Charge calculations in molecular mechanics." Thesis, University of Liverpool, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.233873.
Повний текст джерелаLatt, Kyaw Zin. "Manipulation of Molecular Charge Density Waves and Molecular Transport Systems." Ohio University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1557418915977344.
Повний текст джерелаTylleman, Benoît. "Molecular engineering of anthradithiophenes for charge transport." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209650.
Повний текст джерелаDurant cette thèse, nous nous sommes intéressés à l’amélioration du transport de charge des anthradithiophènes par design moléculaire. Deux approches ont été envisagées :l’approche moléculaire et l’approche macromoléculaire. L’approche moléculaire se base sur les travaux de Takimiya sur les naphtodithiophènes. Dans ces travaux, il est montré que la mobilité de charge est supérieure lorsque l’isomère anti est utilisé plutôt que l’isomère syn. Les anthradithiophènes sont généralement utilisés en tant que mélange d’isomères syn et anti ;ceci est une conséquence de la voie de synthèse utilisée. Il est raisonnable de penser qu’utiliser des ADT isomériquement purs donnera des mobilités de charge plus élevées, à l’instar des naphtodithiophènes. Le premier objectif de cette thèse est donc de développer une méthodologie permettant d’obtenir des ADT isomériquement purs. L’approche macromoléculaire est basée sur les travaux théoriques d’Antoine Van Vooren sur le couplage électronique via pont éthylène (non conjugué). Selon ces calculs, le couplage électronique entre deux noyaux aromatiques est plus important lorsqu’ils sont reliés par un pont éthylène que lorsqu’ils sont indépendants. Le second objectif de cette thèse est de développer une méthodologie qui permet d’attacher deux ADTs via a pont éthylène.
Une stratégie de synthèse menant à l’anti-ADT a été développée. La quantité d’anti-ADT disponible via cette méthodologie est assez faible. Par conséquent, une autre méthodologie a été développée. En fonctionnalisant un des intermédiaires de réaction, il est possible de séparer les deux isomères et ainsi d’obtenir de plus grandes quantités d’anti-ADT et de syn-ADT. Les spectres d’absorption UV-vis du mélange et des différents isomères ont été comparés. Des études sur des dispositifs électroniques utilisant des ADT isomériquement purs sont en cours.
Une stratégie de synthèse menant à l’ADT ponté a été développée. Dans cette stratégie, le pont éthylène est synthétisé en premier et les entités anthradithiophènes générées dans un deuxième temps. L’ADT ponté a été obtenu à l’état de traces, détectées uniquement par spectrométrie de masse. Des efforts synthétique supplémentaire sont nécessaire afin d’obtenir l’ADT ponté dans des quantités suffisantes pour fabriquer des dispositifs électroniques. La fabrication de dispositifs électroniques est une étape cruciale dans la détermination de l’impact du pont sur la mobilité de charge.
Doctorat en Sciences
info:eu-repo/semantics/nonPublished
Ghassemizadeh, Reyhaneh [Verfasser], and Michael [Akademischer Betreuer] Walter. "Ab initio study on molecular charge transport and conformational analysis of organic molecules." Freiburg : Universität, 2019. http://d-nb.info/1190560429/34.
Повний текст джерелаGoryaynov, Alexander G. "Molecular Size and Charge Effects on Nucleocytoplasmic Transport Studied By Single-Molecule Microscopy." Bowling Green State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1357278635.
Повний текст джерелаBennett, M. A. "Charge exchange between light ions." Thesis, University of Newcastle Upon Tyne, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.355835.
Повний текст джерелаHudson, B. D. "Charge calculations : Theory and applications." Thesis, University of Liverpool, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372697.
Повний текст джерелаFonari, Alexandr. "Theoretical description of charge-transport and charge-generation parameters in single-component and bimolecular charge-transfer organic semiconductors." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/54323.
Повний текст джерелаStires, John C. "Charge transfer complexes in molecular electronics : approaching metallic conduction /." Diss., Connect to a 24 p. preview or request complete full text in PDF formate. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3250672.
Повний текст джерелаSánchez-Carrera, Roel S. "Theoretical characterization of charge transport in organic molecular crystals." Diss., Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26579.
Повний текст джерелаLin, Lili. "Theoretical Modeling of Intra- and Inter-molecular Charge Transport." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-94103.
Повний текст джерелаQC 20120515
Alavi, Ali. "Molecular-dynamics studies of thin films and charge-transfer." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358367.
Повний текст джерелаMartin, Lee. "Structures and properties of magnetic molecular charge transfer salts." Thesis, University College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.300630.
Повний текст джерелаPerera, Uduwanage Gayani E. "STM Investigation of Charge-Transfer and Spintronic Molecular Systems." Ohio University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1300141817.
Повний текст джерелаSánchez-Carrera, Roel S. "Theoretical characterization of charge transport in organic molecular crystals." Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26579.
Повний текст джерелаCommittee Chair: Brédas, Jean-Luc; Committee Member: Kippelen, Bernard; Committee Member: Marder, Seth; Committee Member: Sherrill, David; Committee Member: Whetten, Robert. Part of the SMARTech Electronic Thesis and Dissertation Collection.
Mozafari, Elham. "A Theoretical Study of Charge Transport in Molecular Crystals." Licentiate thesis, Linköpings universitet, Beräkningsfysik, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-88111.
Повний текст джерелаCanola, Sofia <1989>. "Modeling charge and energy transfer in organic molecular materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amsdottorato.unibo.it/8131/1/Canola_Sofia_tesi.pdf.
Повний текст джерелаRubio, Pons Oscar. "Charge-transfer excitations and phtophysical properties of molecular building blocks." Doctoral thesis, KTH, Teoretisk kemi (stängd 20110512), 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-184.
Повний текст джерелаQC 20101011
Rubio, Pons Óscar. "Charge-transfer excitations and photophysical properties of molecular building blocks /." Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-184.
Повний текст джерелаPeckus, Domantas. "Ultrafast exciton and charge carrier dynamics in nanostructured molecular layers." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2013. http://vddb.library.lt/obj/LT-eLABa-0001:E.02~2013~D_20131220_150447-81409.
Повний текст джерелаDėl savo unikalių savybių organiniai puslaidininkiai gali būti plačiai pritaikyti įvairiuose optoelektroniniuose prietaisuose: organiniuose šviestukuose, organiniuose lazeriuose, organiniuose tranzistoriuose ir organiniuose šviesos elementuose. Visi šie pritaikymai yra galimi dėl organinių molekulių laidumo. Nepaisant didelių organinių puslaidininkių perspektyvų, jie vis dar yra nukonkuruojami neorganinių puslaidininkių. Pagrindinis šių tezių tikslas yra detaliai ištirti eksitonų ir krūvininkų dinamikos procesus grynuose organiniuose puslaidininkiuose ir jų mišiniuose su fulereno dariniais. Buvo matuoti organiniai ir silicio organiniai puslaidininkiai: poli-di-n-heksilsilanas (PDHS), polifluoreno dariniai F8BT ir PSF-BT, merocianinas MD376. Mišiniuose naudoti fulerenai buvo C60 ir jo darinys PCBM. Tyrimams buvo naudoti ultraspartūs skirtuminės sugerties, fluorescencijos ir integralinės fotosrovės matavimai. PDHS tyrimai atskleidė, kad neorganinės matricos sumažina nespindulinį relaksacijos kanalą. PDHS nanokompozitai gali būti naudojami polimero fluorescencijos savybių: stabilumo, kvantinio našumo pagerinimui. Polifluorenų F8BT ir PSF-BT grynų plėvelių tyrimų metu nustatyti eksitonų-eksitonų anihiliacijos ir eksitonų migracijos skirtumai. Vidumolekulinės krūvio pernašos būsenos formavimasis buvo pasiūlytas PSF-BT grynoms plėvelėms. Pristatyta ilgi gyvuojančių krūvininkų porų formavimosi schema PSF-BT/PCBM mišiniuose. Krūvio pernašos būsenų formavimasis buvo ištirtas... [toliau žr. visą tekstą]
Fornari, Rocco P. "Modelling charge and exciton transport in polymeric and molecular systems." Thesis, University of Warwick, 2018. http://wrap.warwick.ac.uk/110784/.
Повний текст джерелаMeneau, Aurélie Yvette Béatrice. "Charge transport physics of high-mobility, solution-crystallised molecular semiconductors." Thesis, University of Cambridge, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.708741.
Повний текст джерелаForster, Christine. "Aspects of charge exchange in ion-atom collisions." Thesis, Durham University, 1990. http://etheses.dur.ac.uk/6189/.
Повний текст джерелаMurphy, John Gerard. "Charge changing and ionising collisions between positive ions." Thesis, Queen's University Belfast, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239212.
Повний текст джерелаPadgett, R. "Merged beam measurements of mutual neutralization with molecular ions." Thesis, University of Newcastle Upon Tyne, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242357.
Повний текст джерелаHirata, Narukuni. "Molecular control of charge recombination dynamics in dye sensitised solar cells." Thesis, Imperial College London, 2006. http://hdl.handle.net/10044/1/7846.
Повний текст джерелаLeung, Anthony Yat-Wah. "Molecular dynamics study of shaped charge penetration and crystal structure properties." Thesis, University of Cambridge, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.610707.
Повний текст джерелаKeighley, Simon David. "Label-free detection of nucleic acids by their intrinsic molecular charge." Thesis, University of Cambridge, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612387.
Повний текст джерелаDi, Motta Simone <1985>. "Structure-Property Relationships and Charge Transport Modeling of Organic Molecular Materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2012. http://amsdottorato.unibo.it/4573/1/dimotta_simone_tesi.pdf.
Повний текст джерелаDi, Motta Simone <1985>. "Structure-Property Relationships and Charge Transport Modeling of Organic Molecular Materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2012. http://amsdottorato.unibo.it/4573/.
Повний текст джерелаCoomber, Andrew Treeve. "Magnetic and electrical properties of low dimensional molecular solids." Thesis, University of Cambridge, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.387616.
Повний текст джерелаCowen, M. C. "Space charge effects in ion sources for quadrupole mass spectrometers." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.337960.
Повний текст джерелаBonnet, Marie-Laure, Vincent Robert, Masahisa Tsuchiizu, Yukiko Omori, and Yoshikazu Suzumura. "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3." American Institute of Physics, 2010. http://hdl.handle.net/2237/14165.
Повний текст джерелаDeschler, Felix. "How molecular doping affects the charge separation process in polymer-fullerene blends." Diss., lmu, 2013. http://nbn-resolving.de/urn:nbn:de:bvb:19-153170.
Повний текст джерелаRavi, Sankar Ashwin. "Molecular weight effects of PBT-6 polymeric semiconductor on charge carrier mobility." Thesis, Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50414.
Повний текст джерелаBruque, Nicolas Alexander. "High throughput ab initio modeling of charge transport for bio-molecular-electronics." Diss., [Riverside, Calif.] : University of California, Riverside, 2009. 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:3359891.
Повний текст джерелаIncludes abstract. Title from first page of PDF file (viewed March 12, 2010). Available via ProQuest Digital Dissertations. Includes bibliographical references (p. 117-136). Also issued in print.
Jalkh, Joanna. "Engineering of functionalized monolayers for molecular electronics." Thesis, Rennes 1, 2015. http://www.theses.fr/2015REN1S153.
Повний текст джерелаSurface modification is of paramount importance in many fields of chemistry like analytical chemistry and molecular electronics. This work deals with the study of different monolayers covalently bound on conducting (mainly carbon) surfaces, and produced from the electroreduction of aryldiazonium salts. By introducing electroactive components in the resulting monolayers, the different studies in this work mainly focused on charge-transfer properties (in a large sense). First, monolayers bearing simple redox-active ferrocenyl terminal groups were investigated. The electrochemical behavior of these monolayers was analyzed in different conventional organic media and in ionic liquids (RTILs) and by varying the length of the bridging unit between the surface and the ferrocene groups. Second, redox-active tetrathiafulvalene (TTF) molecules were used to functionalize the monolayers. TTF molecules are well-known donor molecules able to form charge-transfer complexes with tetracyanoquinodimethane (TCNQ) as an electron-acceptor. The formation of charge-transfer complexes between immobilized TTF and TCNQ derivatives was studied and modulated by varying the chain length of the bridging unit between the TTF donor and the surface and by varying the electron-withdrawing ability of the TCNQ acceptors. Third, monolayers with fluorene and spirobifluorene (SBF) terminal groups were prepared. The blocking behavior towards electron transfer was studied by electrochemical microscopy (SECM) with two redox mediators and the conductivity of the layers was investigated by CP-AFM (Conducting Probe-Atomic Force Microscopy). Effects due to the steric hindrance of the fluorene or SBF derivatives were evidenced. Such stable, organized and organic monolayers seem to be promising candidates for molecular electronic devices
Lindsay, Bernard Gregory. "State selected studies of some charge transfer and dissociative ionization collisions." Thesis, Queen's University Belfast, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.317102.
Повний текст джерелаFernández, Torrente Isabel [Verfasser]. "Local spectroscopy of bi-molecular self-assemblies : screening, charge transfer, and magnetism at the molecular scale / Isabel Fernández Torrente." Berlin : Freie Universität Berlin, 2008. http://d-nb.info/1023169959/34.
Повний текст джерелаTaboada-Serrano, Patricia Larisse. "Colloidal Interactions in Aquatic Environments: Effect of Charge Heterogeneity and Charge Asymmetry." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/7521.
Повний текст джерелаSiriwong, Khatcharin. "A combined quantum mechanics and molecular dynamics study of charge transfer in DNA." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=972057528.
Повний текст джерелаKaun, Chao-Cheng 1969. "First-principles study of charge transport in molecular wires and field effect devices." Thesis, McGill University, 2003. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=84269.
Повний текст джерелаWe have calculated the length dependence of resistance for molecular wires, including oligophenylene thiol and alkanethiol molecules. Our results are in excellent agreement with the corresponding measured data. Our analysis provides a good understanding of charge conduction mechanism in these molecular wires. This is the first time in molecular conduction research that a parameter-free modeling agrees so well with real data. We have also studied the conformational dependence of current of a biphenyldithiol molecule in terms of the dihedral angle variations. The charge current can be tuned by this parameter, and the ratio of tuning can be as large as several hundred fold. A physical picture emerges from our analysis.
We have investigated the momentum filtering effect due to molecule orbitals. This study allows us to understand why some incoming Bloch states can conduct through the molecule, while others cannot. By adding different end-groups to the molecule, we found that conduction channels can be varied. We have also studied the gate potential control of electric current. The gate voltage shifts the resonance state of the molecule thereby inducing a current modulation. We found that the gating efficiency strongly depends on the geometry of the gate electrode. The current through a biphenyl dimethanethiol molecule is found to be switchable by applying gate voltages, and the on/off current ratio can be substantial.
Finally, using carbon nanotubes with substitutional nitrogen, we clearly demonstrate that conventional equilibrium conductance analysis was not enough to describe the whole transport features in molecular devices. A nitrogen doped zigzag nanotube showed that even a single atom substitution has increased the current flow and, for small radii tubes, narrowed the current gap. Periodical substitution makes zigzag semiconducting tubes metallic, a prediction which has been confirmed by a subsequent experiment. For an armchair metallic nanotube, doping with a single impurity reduces current. The physics of these behaviours has been addressed.
Döring, Robin Carl [Verfasser]. "Charge-transfer dynamics in molecular donor-acceptor systems and heterostructures / Robin Carl Döring." Gießen : Universitätsbibliothek, 2018. http://d-nb.info/116655855X/34.
Повний текст джерелаDöring, Robin [Verfasser]. "Charge-transfer dynamics in molecular donor-acceptor systems and heterostructures / Robin Carl Döring." Gießen : Universitätsbibliothek, 2018. http://d-nb.info/116655855X/34.
Повний текст джерелаGaneshalingam, Sashikesh. "Charge transfer of Rydberg hydrogen molecules and atoms at doped silicon surfaces." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:9f1f6bb6-47a0-47f6-ad55-52f416d08815.
Повний текст джерелаJarmusik, Keith Edward. "An Improved Model for Interpreting Molecular Scale Electrostatic Interactions." Case Western Reserve University School of Graduate Studies / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=case1275666964.
Повний текст джерелаMelnyk, Anton [Verfasser]. "Relating chemical structure and molecular packing to charge transport in conjugated polymers / Anton Melnyk." Mainz : Universitätsbibliothek Mainz, 2017. http://d-nb.info/1133214800/34.
Повний текст джерелаPingel, Patrick. "Morphology, charge transport properties, and molecular doping of thiophene-based organic semiconducting thin films." Phd thesis, Universität Potsdam, 2013. http://opus.kobv.de/ubp/volltexte/2014/6980/.
Повний текст джерелаOrganische Halbleiter kombinieren die molekulare Vielfalt und Anpassbarkeit, die mechanische Flexibilität und die preisgünstige Herstellung und Verarbeitung von Kunststoffen mit fundamentalen Halbleitereigenschaften wie Lichtabsorption und -emission und elektrischer Leitfähigkeit. Unlängst finden organische Leuchtdioden Anwendung in den Displays von TV-Geräten und Smartphones. Für die weitere Entwicklung und den Erfolg organischer Halbleiter ist das Verständnis derer physikalischer Grundlagen unabdingbar. Ein für viele Bauteile fundamentaler Prozess ist der Transport von Ladungsträgern in der organischen Schicht. Die Ladungstransporteigenschaften werden maßgeblich durch die Struktur dieser Schicht bestimmt, z.B. durch den Grad der molekularen Ordnung, die molekulare Verbindung von kristallinen Domänen und durch Defekte der molekularen Packung. Mittels optischer Spektroskopie werden in dieser Arbeit die temperatur-, molekulargewichts- und lösemittelabhängigen Struktureigenschaften poly- und oligothiophenbasierter Schichten untersucht. Dabei basiert die Analyse der Absorptionsspektren auf der Zerlegung in die spezifischen Anteile geordneten und ungeordneten Materials. Es wird gezeigt, dass sich hohe Ladungsträgerbeweglichkeiten dann erreichen lassen, wenn der Anteil der geordneten Bereiche und deren molekulare Verbindung in den Schichten möglichst hoch und die energetische Unordnung in diesen Bereichen möglichst klein ist. Der Ladungstransport in organischen Halbleitern kann außerdem gezielt beeinflusst werden, indem die Ladungsträgerdichte und die elektrische Leitfähigkeit durch molekulares Dotieren, d.h. durch das Einbringen von Elektronenakzeptoren oder -donatoren, eingestellt werden. Obwohl der Einsatz dotierter Schichten essentiell für effiziente Leuchtdioden und Solarzellen ist, ist der Mechanismus, der zur Erzeugung freier Ladungsträger im organischen Halbleiter führt, derzeit unverstanden. In dieser Arbeit wird der Ladungstransfer zwischen dem prototypischen Elektronendonator P3HT und dem Akzeptor F4TCNQ untersucht. Es wird gezeigt, dass, entgegen verbreiteter Vorstellungen, fast alle F4TCNQ-Akzeptoren einen ganzzahligen Ladungstransfer mit P3HT eingehen, aber nur 5% dieser Paare dissoziieren und einen beweglichen Ladungsträger erzeugen, der zur elektrischen Leitfähigkeit beiträgt. Weiterhin wird gezeigt, dass die zurückgelassenen F4TCNQ-Akzeptorionen Fallenzustände für die beweglichen Ladungsträger darstellen und so die Ladungsträgerbeweglichkeit in P3HT bei schwacher Dotierung absinkt. Die elektrischen Kenngrößen Ladungsträgerkonzentration, Beweglichkeit und Leitfähigkeit von F4TCNQ-dotierten P3HT-Schichten werden in dieser Arbeit erstmals in weiten Bereichen verschiedener Akzeptorkonzentrationen untersucht.
Ide, Julien. "Modeling of charge transport processes in supra-molecular architectures and at organic-organic interfaces." Thesis, Bordeaux 1, 2011. http://www.theses.fr/2011BOR14366/document.
Повний текст джерелаThe development of efficient organic solar cells relies on the optimization of different correlated electronic and structural parameters. In particular, efficient charge separation and charge transport processes are essential to get high conversion yields. The charge separation processes in these devices occur at the donor/acceptor interfaces due to the energetic mismatch between the electronic structures of the two materials. Depending on the nature of these materials, interfacial interactions may lead to the appearance of a significant dipole that can help or disadvantage the generation of free charges. However, the origin of this interface dipole is still unclear. Thus, the first part of this thesis presents a multiscale theoretical approach to address the origin of the interface dipole at a prototypical D/A interface: the pentacene/C60 interface. Improving of the conversion efficiency of organic solar cells also relies on the increase of both the exciton diffusion length and of the charge carrier mobilities. For this purpose, a possible route is to expand the structural order inside the heterojunction via the self-organization of two electronically complementary columnar liquid crystals. This point is investigated in the second part of this thesis. First, we address the impact of the structural disorder on the electronic parameters mediating the charge transport properties in a one-dimensional self-assembly of perylene diimides by coupling molecular dynamics simulations to quantum-chemical calculations. The charge carrier mobilities are evaluated by means of time-of-flight numerical simulations in the framework of the Marcus formalism and compared to the experience. Then, we present preliminary results issued from atomistic molecular dynamics simulations on the heterojunction between two recently synthesized electronically complementary discotic liquid crystals