Optical spectroscopy of organic material based on C60

The structure and optical properties of thin films based on C60 materials are studied. Reproducible vacuum method of thin fullerene films production with Cd impurity on Si, glass and mica surfaces is developed. Surface morphology of the films are investigated by AFM and SEM methods. The ab initio quantum - chemical calculations of the geometry, total energy and excited energy states of complex fullerene- cadmium telluride supramolecules are performed. Photoluminescence spectra of composite thin films based on C60 before and after X-ray irradiation were measured. The intensity of additional peaks is defined as the charge composition due to the type of substrate. These results are interpreted as an appearance of the dipole-allowed transitions in the fullerene excited singlet states spectrum cause of an interference with cadmium telluride. X-ray irradiated films were investigated, and additional peaks in photoluminescence spectra were detected. These peaks appear as a result of molecular complexes formation from C60CdTe mixture and dimerization of the films. Density functional B3LYP quantum-chemical calculations for C60CdTe, molecular complexes, (C60)2 and C120O dimers were performed to elucidate some experimental results.

Tabvla Rvssiae ex autographo, quod delineandum curavit Foedor filius tzaris Boris desumta; et ad fluvios Dwinam, Zuchanam, aliaque loca, quantum ex tabulis et notitiis ad nos delatis fieri potuit, amplificata: ac magno domino, tzari , et magno duci Michäeli Foedorowits omnium Russorum, autcratori Wolodimeriae, Moscoviae et Novogardia. Tzari Cazaniae, tzari Astracaniae, tzari Siberiae, domino Plescoviae magno duci Smolenscoviae, Otweriae, Iugoriae, Permiae, Wiatkiae, Bulgariae etc: domino regionum Iveriae Kartalinie et Groesiniae tzari etc: dedicata ab Hesselo Gerardo M.DC.XIIII.

[N. 1:9000000].

De lapsu generis humani in quantum ex lumine naturae constat

Invokaatio: D.F.G.

De usuris, in quantum sunt concessae?

Dedikaatio: Henricus Florinus, Jonas Petrejus, Jacobus Lvnd, Jsaacus Piilman, Ericus Ehrling, Nicolaus Procopaeus.

Lunae, Veneris, Mercurii, exteriora & interiora quantum scire datum est exhibens

Variantti A.

Inhibition of STAT3 by RNA interference suppresses angiogenesis in colorectal carcinoma

In order to investigate signal transduction and activation of transcription 3 (STAT3) signaling on angiogenesis in colorectal carcinoma (CRC) after inhibiting STAT3 expression, we constructed the HT-29-shSTAT3 cell line by lentivirus-mediated RNAi. Cell growth was assessed with MTT and the cell cycle distribution by flow cytometry. CRC nude mouse models were established and tumor growth was monitored periodically. On day 30, all mice were killed and tumor tissues were removed. Microvessel density (MVD) was determined according to CD34-positive staining. The expression of vascular endothelial growth factor A (VEGFA), matrix metalloproteinase-2 (MMP2) and basic fibroblast growth factor (FGF2) was monitored by quantitative real-time PCR and Western blot analysis. Knockdown of STAT3 expression significantly inhibited cell growth in HT-29 cells, with a significantly higher proportion of cells at G0/G1 (P < 0.01). Consistently, in vivo data also demonstrated that tumor growth was significantly inhibited in mice injected with HT-29-shSTAT3 cells. MVD was 9.80 ± 3.02 in the HT-29-shSTAT3 group, significantly less than that of the control group (P < 0.01). mRNA and protein levels of VEGFA and MMP2 in the HT-29-shSTAT3 group were significantly lower than in the control group (P < 0.05), but no significant difference was observed in the mRNA or protein level of FGF2 (P > 0.05). Taken together, these results demonstrate that STAT3 signaling is important to the growth of CRC and promotes angiogenesis by regulating VEGFA and MMP2 expression.

Targeting PPM1D by lentivirus-mediated RNA interference inhibits the tumorigenicity of bladder cancer cells

Protein phosphatase magnesium/manganese-dependent 1D (PPM1D) is a p53-induced phosphatase that functions as a negative regulator of stress response pathways and has oncogenic properties. However, the functional role ofPPM1D in bladder cancer (BC) remains largely unknown. In the present study, lentivirus vectors carrying small hairpin RNA (shRNA) targeting PPM1D were used to explore the effects ofPPM1D knockdown on BC cell proliferation and tumorigenesis. shRNA-mediated knockdown of PPM1D significantly inhibited cell growth and colony forming ability in the BC cell lines 5637 and T24. Flow cytometric analysis showed that PPM1D silencing increased the proportion of cells in the G0/G1 phase. Downregulation of PPM1Dalso inhibited 5637 cell tumorigenicity in nude mice. The results of the present study suggest that PPM1D plays a potentially important role in BC tumorigenicity, and lentivirus-mediated delivery of shRNA againstPPM1D might be a promising therapeutic strategy for the treatment of BC.

Modification of a quantum efficiency measurement system for multi-junction solar cells

In this thesis the basic structure and operational principals of single- and multi-junction solar cells are considered and discussed. Main properties and characteristics of solar cells are briefly described. Modified equipment for measuring the quantum efficiency for multi-junction solar cell is presented. Results of experimental research single- and multi-junction solar cells are described.

Non-Markovian dynamics in quantum optical dephasing channels

Quantum computation and quantum communication are two of the most promising future applications of quantum mechanics. Since the information carriers used in both of them are essentially open quantum systems it is necessary to understand both quantum information theory and the theory of open quantum systems in order to investigate realistic implementations of such quantum technologies. In this thesis we consider the theory of open quantum systems from a quantum information theory perspective. The thesis is divided into two parts: review of the literature and original research. In the review of literature we present some important definitions and known results of open quantum systems and quantum information theory. We present the definitions of trace distance, two channel capacities and superdense coding capacity and give a reasoning why they can be used to represent the transmission efficiency of a communication channel. We also show derivations of some properties useful to link completely positive and trace preserving maps to trace distance and channel capacities. With the help of these properties we construct three measures of non-Markovianity and explain why they detect non-Markovianity. In the original research part of the thesis we study the non-Markovian dynamics in an experimentally realized quantum optical set-up. For general one-qubit dephasing channels we calculate the explicit forms of the two channel capacities and the superdense coding capacity. For the general two-qubit dephasing channel with uncorrelated local noises we calculate the explicit forms of the quantum capacity and the mutual information of a four-letter encoding. By using the dynamics in the experimental implementation as a set of specific dephasing channels we also calculate and compare the measures in one- and two-qubit dephasing channels and study the options of manipulating the environment to achieve revivals and higher transmission rates in superdense coding protocol with dephasing noise. Kvanttilaskenta ja kvanttikommunikaatio ovat kaksi puhutuimmista tulevaisuuden kvanttimekaniikan käytännön sovelluksista. Koska molemmissa näistä informaatio koodataan systeemeihin, jotka ovat oleellisesti avoimia kvanttisysteemejä, sekä kvantti-informaatioteorian, että avointen kvanttisysteemien tuntemus on välttämätöntä. Tässä tutkielmassa käsittelemme avointen kvanttisysteemien teoriaa kvantti-informaatioteorian näkökulmasta. Tutkielma on jaettu kahteen osioon: kirjallisuuskatsaukseen ja omaan tutkimukseen. Kirjallisuuskatsauksessa esitämme joitakin avointen kvanttisysteemien ja kvantti-informaatioteorian tärkeitä määritelmiä ja tunnettuja tuloksia. Esitämme jälkietäisyyden, kahden kanavakapasiteetin ja superdense coding -kapasiteetin määritelmät ja esitämme perustelun sille, miksi niitä voidaan käyttää kuvaamaan kommunikointikanavan lähetystehokkuutta. Näytämme myös todistukset kahdelle ominaisuudelle, jotka liittävät täyspositiiviset ja jäljensäilyttävät kuvaukset jälkietäisyyteen ja kanavakapasiteetteihin. Näiden ominaisuuksien avulla konstruoimme kolme epä-Markovisuusmittaa ja perustelemme, miksi ne havaitsevat dynamiikan epä-Markovisuutta. Oman tutkimuksen osiossa tutkimme epä-Markovista dynamiikkaa kokeellisesti toteutetussa kvanttioptisessa mittausjärjestelyssä. Yleisen yhden qubitin dephasing-kanavan tapauksessa laskemme molempien kanavakapasiteettien ja superdense coding -kapasiteetin eksplisiittiset muodot. Yleisen kahden qubitin korreloimattomien ympäristöjen dephasing-kanavan tapauksessa laskemme yhteisen informaation lausekkeen nelikirjaimisessa koodauksessa ja kvanttikanavakapasiteetin. Käyttämällä kokeellisen mittajärjestelyn dynamiikkoja esimerkki dephasing-kanavina me myös laskemme konstruoitujen epä-Markovisuusmittojen arvot ja vertailemme niitä yksi- ja kaksi-qubitti-dephasing-kanavissa. Lisäksi käyttäen kokeellisia esimerkkikanavia tutkimme, kuinka ympäristöä manipuloimalla superdense coding –skeemassa voidaan saada yhteinen informaatio ajoittain kasvamaan tai saavuttaa kaikenkaikkiaan korkeampi lähetystehokkuus.

Interference of heating on the antimicrobial activity and chemical composition of Origanum vulgare L. (Lamiaceae) essential oil

Origanum vulgare L. (oregano), Lamiaceae, essential oil has a variety of biological properties and its antimicrobial activity has received a renewed interest for use in food conservation. The aim of this study was to evaluate the interference of heating on the antimicrobial activity and chemical composition of O. vulgare essential oil. The antimicrobial activity of the essential oil kept at room temperature and exposed to different heating temperatures (60, 80, 100 and 120 °C during 1 hour) was evaluated by observing antimicrobial effectiveness at absolute concentration and determining MIC values by the solid medium diffusion procedure. The essential oil chemical composition analysis was performed by GC-MS. O. vulgare essential oil showed interesting antimicrobial activity on all assayed microbial strains (Candida albicans, C.krusei, C. tropicalis, Bacillus cereus, Escherichia coli, Staphylococcus aureus, Yersinia enterocolitica, Salmonella enterica, Serratia marcencens), noted by large growth inhibition zones (30-42 mm). Heating treatment showed no significant interference (p < 0.05) on the essential oil antimicrobial activity, noted by the development of microbial growth inhibition zones with similar or close diameters when evaluating the essential oil kept at room temperature and after exposure to different thermal treatments. MIC values oscillated between 10and 40 µL.mL-1 (20µL.mL-1 for most strains). However, no significant difference (p < 0.05) was noted among the MIC values found for the essential oil aliquots exposed to different temperatures. Moreover, heating did not significantly (p < 0.05) affect the chemical composition of O. vulgare essential oil. Monoterpenes, terpenic compounds and sesquiterpenes were found in the essential oil, with carvacrol (68.06-70.27%) and p-cymene (12.85-15.81%) being the compounds found in the highest amounts. These results showed the thermal stability and intense antimicrobial properties of O. vulgare essential oil and support its possible concomitant use with heating temperatures in order to reach microbial safety in foods.

Extreme Observables and Optimal Measurements in Quantum Theory

Optimization of quantum measurement processes has a pivotal role in carrying out better, more accurate or less disrupting, measurements and experiments on a quantum system. Especially, convex optimization, i.e., identifying the extreme points of the convex sets and subsets of quantum measuring devices plays an important part in quantum optimization since the typical figures of merit for measuring processes are affine functionals. In this thesis, we discuss results determining the extreme quantum devices and their relevance, e.g., in quantum-compatibility-related questions. Especially, we see that a compatible device pair where one device is extreme can be joined into a single apparatus essentially in a unique way. Moreover, we show that the question whether a pair of quantum observables can be measured jointly can often be formulated in a weaker form when some of the observables involved are extreme. Another major line of research treated in this thesis deals with convex analysis of special restricted quantum device sets, covariance structures or, in particular, generalized imprimitivity systems. Some results on the structure ofcovariant observables and instruments are listed as well as results identifying the extreme points of covariance structures in quantum theory. As a special case study, not published anywhere before, we study the structure of Euclidean-covariant localization observables for spin-0-particles. We also discuss the general form of Weyl-covariant phase-space instruments. Finally, certain optimality measures originating from convex geometry are introduced for quantum devices, namely, boundariness measuring how ‘close’ to the algebraic boundary of the device set a quantum apparatus is and the robustness of incompatibility quantifying the level of incompatibility for a quantum device pair by measuring the highest amount of noise the pair tolerates without becoming compatible. Boundariness is further associated to minimum-error discrimination of quantum devices, and robustness of incompatibility is shown to behave monotonically under certain compatibility-non-decreasing operations. Moreover, the value of robustness of incompatibility is given for a few special device pairs.

On the path integral formulation and the evaluation of quantum statistical averages

Four problems of physical interest have been solved in this thesis using the path integral formalism. Using the trigonometric expansion method of Burton and de Borde (1955), we found the kernel for two interacting one dimensional oscillators• The result is the same as one would obtain using a normal coordinate transformation, We next introduced the method of Papadopolous (1969), which is a systematic perturbation type method specifically geared to finding the partition function Z, or equivalently, the Helmholtz free energy F, of a system of interacting oscillators. We applied this method to the next three problems considered• First, by summing the perturbation expansion, we found F for a system of N interacting Einstein oscillators^ The result obtained is the same as the usual result obtained by Shukla and Muller (1972) • Next, we found F to 0(Xi)f where A is the usual Tan Hove ordering parameter* The results obtained are the same as those of Shukla and Oowley (1971), who have used a diagrammatic procedure, and did the necessary sums in Fourier space* We performed the work in temperature space• Finally, slightly modifying the method of Papadopolous, we found the finite temperature expressions for the Debyecaller factor in Bravais lattices, to 0(AZ) and u(/K/ j,where K is the scattering vector* The high temperature limit of the expressions obtained here, are in complete agreement with the classical results of Maradudin and Flinn (1963) .

Optimization of trial wave functions for use in quantum Monte Carlo with application to LiH

Methods for both partial and full optimization of wavefunction parameters are explored, and these are applied to the LiH molecule. A partial optimization can be easily performed with little difficulty. But to perform a full optimization we must avoid a wrong minimum, and deal with linear-dependency, time step-dependency and ensemble-dependency problems. Five basis sets are examined. The optimized wavefunction with a 3-function set gives a variational energy of -7.998 + 0.005 a.u., which is comparable to that (-7.990 + 0.003) 1 of Reynold's unoptimized \fin ( a double-~ set of eight functions). The optimized wavefunction with a double~ plus 3dz2 set gives ari energy of -8.052 + 0.003 a.u., which is comparable with the fixed-node energy (-8.059 + 0.004)1 of the \fin. The optimized double-~ function itself gives an energy of -8.049 + 0.002 a.u. Each number above was obtained on a Bourrghs 7900 mainframe computer with 14 -15 hrs CPU time.

Quantum Monte Carlo : some theoretical and numerical studies

In Part I, theoretical derivations for Variational Monte Carlo calculations are compared with results from a numerical calculation of He; both indicate that minimization of the ratio estimate of Evar , denoted EMC ' provides different optimal variational parameters than does minimization of the variance of E MC • Similar derivations for Diffusion Monte Carlo calculations provide a theoretical justification for empirical observations made by other workers. In Part II, Importance sampling in prolate spheroidal coordinates allows Monte Carlo calculations to be made of E for the vdW molecule var He2' using a simplifying partitioning of the Hamiltonian and both an HF-SCF and an explicitly correlated wavefunction. Improvements are suggested which would permit the extension of the computational precision to the point where an estimate of the interaction energy could be made~

Quantum Monte Carlo study of electrostatic polarizabilities of H and He atoms /

The infinitesimal differential quantum Monte Carlo (QMC) technique is used to estimate electrostatic polarizabilities of the H and He atoms up to the sixth order in the electric field perturbation. All 542 different QMC estimators of the nonzero atomic polarizabilities are derived and used in order to decrease the statistical error and to obtain the maximum efficiency of the simulations. We are confident that the estimates are "exact" (free of systematic error): the two atoms are nodeless systems, hence no fixed-node error is introduced. Furthermore, we develope and use techniques which eliminate systematic error inherent when extrapolating our results to zero time-step and large stack-size. The QMC results are consistent with published accurate values obtained using perturbation methods. The precision is found to be related to the number of perturbations, varying from 2 to 4 significant digits.