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Dissertations / Theses on the topic 'Quantum Chemicals calculations'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

Lumey, Marck-Willem. "Quantum-chemical calculations of transition-metal oxynitrides." [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=982559240.

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2

Russell, Caroline. "Quantum mechanical wavepacket calculations on chemical reactions." Thesis, University of Oxford, 1998. https://ora.ox.ac.uk/objects/uuid:bc8fa8c2-7fbd-4fb4-bddf-8086442e36b7.

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The quantum mechanical time-dependent wavepacket method is introduced in the context of the field of chemical dynamics. The theory of the method is presented for two processes of interest in dynamics: molecular photodissociation, and reactive scattering. For the first of these processes, an expression is derived for the absorption spectrum of a molecule undergoing an electronic bound-continuum transition. For the second process, a time-dependent formulation is obtained for the S-matrix, and the "flux formulation" for the calculation of initial state-selected reaction probabilities (ISSRPs) is

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3

Cronstrand, Peter. "Quantum chemical calculations of non-linear optical absorption." Doctoral thesis, KTH, Biotechnology, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3766.

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<p>This thesis represents a quantum chemical treatise ofvarious types of interactions between radiation and molecularsystems, with special emphasis on the nonlinear opticalprocesses of Multi-Photon Absorption and Excited StateAbsorption. Excitation energies, transition dipole moments,two-photon and three-photon tensor elements have beencalculated from different approaches; density functional theoryand<i>ab-initio</i>theory, employing different orders ofcorrelation treatment with the purpose to provide accuratevalues as well as evaluate the quality of the lower ordermethods. A combined study of

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4

Elkelany, Khaled. "Design Of Enhanced Piezoelectric Materials From Quantum Chemical Calculations." Thesis, Pau, 2016. http://www.theses.fr/2016PAUU3001/document.

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Une analyse exhaustive de la piézoélectricité a été réalisée par la modélisation moléculaire basée sur l'application des principes de la mécanique quantique. La calibration de la méthode et des paramètres du calcul est d'abord examinée en comparant les résultats calculés concernant les oxydes de silicium et de Germanium à leurs homologues expérimentaux. Ensuite, les paramètres microscopiques qui influencent chaque contribution de cette propriété macroscopique de réponse sont distinctement rationalisés. Enfin, après la rationalisation de la propriété piézoélectrique, la conception de matériaux

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5

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

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

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6

Galek, Peter Tadeusz A. "Atomic and molecular electronic structure and quantum chemical calculations with quantum Monte Carlo." Thesis, University of Cambridge, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.614146.

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7

Engström, Maria. "Quantum chemical calculations of electron paramagnetic resonance of biological radicals /." Linköping : Univ, 2001. http://www.bibl.liu.se/liupubl/disp/disp2001/tek679s.pdf.

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8

Munzarová, Markéta. "Quantum chemical calculations of EPR parameters for transition metal complexes." [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9587938.

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9

Jansson, Magnus. "Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4226.

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<p>In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. The calculations reveal that ionization is best described by a vertical process, which is much faster than the relaxation of the molecule to its ionized structu

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10

Todorova, Teodora. "Quantum-chemical calculations of 2H-MoS₂: modelling the structure and reactivity /." Zürich, 2004. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=15848.

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11

Simka, Harsono Siem 1969. "Application of quantum chemistry calculations in modeling chemical vapor deposition processes." Thesis, Massachusetts Institute of Technology, 1998. http://hdl.handle.net/1721.1/10065.

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12

Bauer, Christoph [Verfasser]. "Quantum Chemical Calculation of Electron Ionization Mass Spectra / Christoph Bauer." Bonn : Universitäts- und Landesbibliothek Bonn, 2018. http://d-nb.info/116059418X/34.

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13

Bagchi, Bhaskar. "Quantum chemical calculation and structure activity relationship of bioactive terpenoids." Thesis, University of North Bengal, 2016. http://ir.nbu.ac.in/handle/123456789/2762.

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14

Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.

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In this thesis, six small molecules (S-allylcysteine, S-allyl mercaptocysteine, allicin, methyl propyl disulfide, allyl methyl sulfide and dipropylsulfide) that are found in garlic and onion, and are known to be beneficial for human health were studied using molecular mechanics, semi-empirical methods, ab-initio (Restricted Hartree Fock), and density functional theory. Using the same methods, a synthetic pyrethroid pesticide molecule, called cyfluthrin, was also studied. Structural, vibrational and electronic properties of these molecules were found. These theoretical studies could clarify the

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15

Hülsen, Michael [Verfasser]. "Optimization of Integral Transformations and Quantum Chemical Calculations on Organometallic Templates / Michael Hülsen." München : Verlag Dr. Hut, 2012. http://d-nb.info/1025821149/34.

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16

Meyer, Katharina. "Carboxylic Acids Under Vibrational Scrutiny: Experimental Reference Data to Benchmark Quantum Chemical Calculations." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-14BA-3.

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17

Crawford, Luke. "Mechanistic insights into enzymatic and homogeneous transition metal catalysis from quantum-chemical calculations." Thesis, University of St Andrews, 2015. http://hdl.handle.net/10023/7818.

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Catalysis is a key area of chemistry. Through catalysis it is possible to achieve better synthetic routes, exploit molecules normally considered to be inactive and also attain novel chemical transformations. The development of new catalysts is crucial to furthering chemistry as a field. Computational chemistry, arising from applying the equations of quantum and classical mechanics to solving chemical problems, offers an essential route to investigating the underlying atomistic detail of catalysis. In this thesis calculations have been applied towards studying a number of different catalytic pr

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18

Rust, Mike. "The Approximate Inclusion of Triple Excitations in EOM-type Quantum Chemical Methods." Scholarship @ Claremont, 2001. https://scholarship.claremont.edu/hmc_theses/135.

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In non-relativistic quantum mechanics, stationary states of molecules and atoms are described by eigenvectors of the Hamiltonian operator. For one-electron systems, such as the hydrogen atom, the solution of the eigenvalue problem (Schro ̈dinger’s equation) is straightforward, and the results show excellent agreement with experiment. Despite this success, the multi electron problem corresponding to virtually every system of interest in chemistry has resisted attempts at exact solution. Perhaps the most popular method for obtaining approximate, yet very accurate results for the ground states of

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19

Takacs, Zoltan. "Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-81472.

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Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. They can encapsulate small organic guests such as halo–methanes (CH2Cl2, CHCl3). The encapsulation process was investigated from both the guest and the host point of view. With the help of Nuclear Magnetic Resonance (NMR), the kinetics of complex formation was determined. The information was furth

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20

Lee, Louis Pershung. "Methods for extracting chemical information from large-scale quantum mechanical calculations with localised orbitals." Thesis, University of Cambridge, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.648596.

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21

Meyer, Katharina [Verfasser]. "Carboxylic Acids Under Vibrational Scrutiny: Experimental Reference Data to Benchmark Quantum Chemical Calculations / Katharina Meyer." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2020. http://d-nb.info/1220080683/34.

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22

Katukuri, Vamshi Mohan. "Quantum chemical approach to spin-orbit excitations and magnetic interactions in iridium oxides." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-160735.

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In the recent years, interest in TM oxides with 5d valence electrons has grown immensely due to the realization of novel spin-orbit coupled ground states. In these compounds, e.g., iridates and osmates, the intriguing situation arises where the spin-orbit and electron-electron interactions meet on the same energy scale. This has created a new window of interest in these compounds since the interplay of crystal field effects, local multiplet physics, spin-orbit couplings, and intersite hopping can offer novel types of correlated ground states and excitations. In 5d5 iridates, a spin-orbit entan

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23

Jaworski, Aleksander. "Structure of Rare-Earth Aluminosilicate Glasses Probed by Solid-State NMR Spectroscopy and Quantum Chemical Calculations." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129112.

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Aluminosilicate glasses incorporating rare earth elements feature highly beneficial physical and chemical properties, at the level beyond that accessible for compositions based on alkali and/or alkaline earth metals. Extraordinary hardness, high glass transition temperatures and indices of refraction, favorable coefficients of thermal expansion, as well as excellent chemical durability, result in many potential technological applications. However, in contrast to the systematically explored and commercially exploited aluminosilicate glasses that contain Na, K, and Ca elements, their rare earth

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24

Pahari, S. "Exploring membrane materials for high temperature fuel cell applications from quantum chemical calculations and molecular simulations." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2028.

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25

Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix p

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26

Selivanov, N. I., L. G. Samsonova, T. A. Solodova, and T. N. Kopylova. "Photophysical Properties of Acridine in Solutions and SiO2 Thin Films. Materials for Optical Sensors." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35484.

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Experimental and quantum-chemical investigation of the spectral and luminescent properties of acridine, and its protonated form was performed. The electronic absorption and fluorescence spectra of the acridine were studied at room temperature in ethanolic solutions at different pH values and in other solvents of different chemical nature and polarity.The energies of the excited states, the deactivation rate constants for the excited states, and the dipole moments are presented, which were obtained by calculations using the INDO/S method. Sensor properties of acridine immobilized into SiO2

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27

Kindahl, Tomas. "Synthesis and development of compounds for nonlinear absorption of light." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-60190.

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High-intensity light — for instance that from a laser — can be destructive, not only to the human eye, but also to equipment such as imaging sensors and optical communication devices. Therefore, effective protection against such light is desirable. A protection device should ideally have high transmission to non-damaging light, and should also be fast-acting in order to effectively stop high-intensity light. In working towards a protection device, there is a need to conduct fundamental research in order to understand the processes involved. One of the photophysical processes of special interes

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28

Uzun, Alper. "Quantum Chemical Simulation Of No Reduction By Ammonia (scr Reaction) On V2o5 Catalyst Surface." Master's thesis, METU, 2003. http://etd.lib.metu.edu.tr/upload/4/1090430/index.pdf.

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The reaction mechanism for the Selective Catalytic Reduction (SCR) of NO by NH3 on V2O5 surface was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G** level. As the initiation reaction, ammonia activation on V2O5 was investigated. Coordinate driving calculations showed that ammonia is adsorbed on Br&oslash<br>nsted acidic V-OH site as NH4 + species by a nonactivated process with a relative energy of -23.6kcal/mol. Vibration frequencies were calculated as 1421, 1650, 2857 and 2900cm-1 for the optimized geometry, in agreement with the experimental liter

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29

Short, Hayden B. "Chemically Accurate Calculations of Rate Constants of Spin Trap-Hydroxyl Radical Addition Reactions." Digital Commons @ East Tennessee State University, 2015. https://dc.etsu.edu/honors/252.

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The DMPO type spin trap 5,5-Dimethyl-1-pyrroline N-oxide (DMPO) and the exceptionally similar spin trap 2-ethoxycarbonyl-2-methyl-3,4-dihydro-2H-pyrrole-l-oxide (EMPO) are widely studied in computational and theoretical works. This particular study examines the addition reactions that both these molecules undergo with the carcinogenic hydroxyl radical. This work used a relatively new approximation method, called the correlation consistent composite approach or ccCA, for carrying out quantum mechanical calculations to give the free energies of the products and reactants of the reactions. The fr

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30

Viger-Gravel, Jasmine. "Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32851.

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Solid-state nuclear magnetic resonance (SSNMR) has proven to be a useful tool in the characterization of non-covalent interactions such as hydrogen bonding and cation-π interactions. In recent years, the scientific community has manifested a renewed interest towards an important class of non-covalent interaction, halogen bonding (XB), as it has applications in various fields such as crystal engineering and biological processes. This dissertation demonstrates that NMR parameters measured in the solid state are sensitive to changes in electronic structure, which are caused by halogen bonds.

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31

Sayar, Asli. "Quantum Mechanical Calculation Of Ethylene Hydrogenation On Nickel 111 Single Crystal Surface And Nickel Nanoclusters." Master's thesis, METU, 2005. http://etd.lib.metu.edu.tr/upload/12606622/index.pdf.

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Ethylene hydrogenation on Ni(111)<br>equilibrium geometry calculations for Ni2 dimer, Ni13 and Ni55 nanoclusters<br>and ethylene adsorption on Ni(100), Ni(111), Ni2, and Ni13 were studied quantum mechanically by means of energetic and kinetic differences. Ethylene hydrogenation on Ni(111) was simulated by use of DFT/B3LYP/6-31G** formalism. The reaction mechanism was mainly composed of three elementary steps. Firstly, ethylene adsorption on bare Ni(111) surface was performed. Second step and third step were the formation of ethane from adsorbed ethylene by use of two types of hydrogen atom, b

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32

Sohnlein, Bradford Raymond. "PFI-ZEKE SPECTROSCOPY AND THEORETICAL CALCULATIONS OF TRANSITION METAL-AROMATIC HYDROCARBON COMPLEXES." UKnowledge, 2007. http://uknowledge.uky.edu/gradschool_diss/527.

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Transition metal-aromatic hydrocarbon complexes were generated in a supersonic jet and studied by zero electron kinetic energy (ZEKE) photoelectron spectroscopy and theoretical calculations. The target metal complexes were identified using time-of-flight mass spectrometry, and their ionization thresholds were located via photoionization efficiency spectroscopy. ZEKE spectroscopy was used to measure the ionization energies and vibrational frequencies of the metal complexes. Their electronic states and corresponding molecular structures were determined by comparing the experimental spectra to qu

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33

Yamaji, Toshiki. "Multi-frequency ESR and quantum chemical calculation study of substituent effect on the g-tensor of phenoxyl radical derivatives." 京都大学 (Kyoto University), 2006. http://hdl.handle.net/2433/144220.

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34

Giramondi, Nicola. "Multi-energy well kinetic modeling of novel PAH formation pathways in flames." Thesis, KTH, Kraft- och värmeteknologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-183558.

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Polycyclic Aromatic Hydrocarbons (PAHs) are harmful by-products formed during combustion of hydrocarbons under locally fuel-rich conditions followed by incomplete combustion. PAHs act as precursors during the formation of soot. PAHs and soot are harmful for human health and legislation limits the emission of unburned hydrocarbons and soot. Consequently, other measures are necessary in order to limit the production of PAHs and soot in internal combustion engines applications, entailing a possible decrease of fuel eﬃciency and higher technical requirements for automotive manufactures. The combus

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35

Mouhib, Halima [Verfasser]. "Comparative studies on some blackcurrant odorants and fruit esters using a combination of microwave spectroscopy and quantum chemical calculations / Halima Mouhib." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2012. http://d-nb.info/1023017792/34.

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36

Soyer, Sezen. "Quantum Chemical Simulation Of Nitric Oxide Reduction By Ammonia (scr Reaction) On V2o5 / Tio2 Catalyst Surface." Master's thesis, METU, 2005. http://etd.lib.metu.edu.tr/upload/12606632/index.pdf.

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The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V2O5 surface represented by a V2O9H8 cluster was simulated by density functional theory (DFT) calculations. The computations indicated that SCR reaction consisted of three main parts. In the first part ammonia activation on Br&oslash<br>nsted acidic V-OH site as NH4+ species by a nonactivated process takes place. The second part includes the interaction of NO with pre-adsorbed NH4 + species to eventually form nitrosamide (NH2NO). The rate limiting step for this part as well as for the total S

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37

Wang, Xu. "SPECTROSCOPY AND STRUCTURES OF Cu-ORGANONITROGEN COMPLEXES." UKnowledge, 2007. http://uknowledge.uky.edu/gradschool_diss/504.

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Copper-organonitrogen complexes are studied by threshold photoionization and zero electron kinetic energy photoelectron spectroscopy. These complexes are prepared in pulsed laser vaporization supersonic molecular beams. Adiabatic ionization energies of the neutral species and vibrational frequencies of the neutral and ionic complexes were measured. Metal-ligand bond dissociation energies were obtained from the theoretical calculations or the experiments. More importantly, by combining the spectroscopic measurements, quantum chemical calculations, and spectral simulations, metal-ligand bonding

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38

Kubo, Hiromu. "Design and Synthesis of Helicene Derivatives with Excellent Chiroptical Properties." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263690.

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39

Chapman, Rebecca. "Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems." Thèse, Université d'Ottawa / University of Ottawa, 2012. http://hdl.handle.net/10393/20555.

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Chlorine solid-state nuclear magnetic resonance (SSNMR) is an ideal site specific probe of chloride-containing solids as SSNMR tensor properties are sensitive to the local chlorine environment. In this thesis, the development and use of chlorine SSNMR as a method to characterize a wide variety of chemical environments was explored. Ultrahigh field, and multi-field studies were essential to overcome the difficulties associated with the collection of chlorine SSNMR spectra. Benchmark chemical shift (CS) and electric field gradient (EFG) tensor data were collected for organic chloride sys

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40

Dutta, Debosruti. "Insights into the Epitaxial Relationships between One-Dimensional Nanomaterials and Metal Catalyst Surfaces Using Density Functional Theory Calculations." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5213.

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This dissertation involves the study of epitaxial behavior of one-dimensional nanomaterials like single-walled carbon nanotubes and Indium Arsenide nanowires grown on metallic catalyst surfaces. It has been previously observed in our novel microplasma based CVD growth of SWCNTs on Ni-Fe bimetallic nanoparticles that changes in the metal catalyst composition was accompanied by variations in the average metal-metal bond lengths of the nanoparticle and that in turn, affected nanotube chirality distributions. In this dissertation, we have developed a very simplistic model of the metal catalyst in

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41

Maurer, Marina [Verfasser], and Christian [Akademischer Betreuer] Ochsenfeld. "Efficient quantum-chemical methods for calculating NMR shieldings in second-order Møller-Plesset perturbation theory / Marina Maurer ; Betreuer: Christian Ochsenfeld." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2014. http://d-nb.info/1125883987/34.

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Nguyen, Thi Thuy. "Structures and internal dynamics of methylated nitrogen containing aromatic rings probed by means of microwave spectroscopy, quantum chemical calculation and spectral modelling." Electronic Thesis or Diss., Université Paris Cité, 2021. http://www.theses.fr/2021UNIP7368.

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Ce travail est dédié à l'étude des signatures de rotation de six cycles aromatiques contenant de l'azote et un ou deux groupes méthyles (2-méthylthiazole (2MTA), 2-méthypyrrole (2MP), 3-méthylpyrrole (3MP), 2,5-diméthylpyrrole (25DMP) 4,5-diméthylthiazole (45DMTA), 4-méthylpyrimidine (4MPY)) - des précurseurs d'hydrocarbures aromatiques polycycliques qui jouent un rôle crucial en astrochimie et ont le potentiel d'être détectés dans l'espace. Notre étude vise à affiner la compréhension des effets de mouvement(s) de grande amplitude du (des) groupe(s) méthyle(s), en produisant des constantes mol

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43

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

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

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44

Bhowmick, Somnath. "Theory on lower bound energy and quantum chemical study of the interaction between lithium clusters and fluorine/fluoride." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4394.

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En chimie quantique, le principe variationnel est largement utilisé pour calculer la limite supérieure de l'énergie exacte d'un système atomique ou moléculaire. Des méthodes pour calculer la valeur limite inférieure de l'énergie existent mais sont bien moins connues. Une méthode précise pour calculer une telle limite inférieure permettrait de fournir une barre d'erreur théorique pour toute méthode de chimie quantique. Nous avons appliqué des méthodes de type variance pour calculer différentes énergies limites inférieures de l'atome d'hydrogène en utilisant des fonctions de base gaussiennes. L'

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45

Günther, Anja. "Tellurringe als Elektronenpaardonoren in Clusterverbindungen und Koordinationspolymeren." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-78513.

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Durch diese Arbeit konnten einerseits neuartige sowie bereits bekannte molekulare Tellurringe in Clusterverbindungen und quasi-eindimensionalen Koordinationspolymeren erhalten werden. Die Stabilisierung der zyklischen, homonuklearen Einheiten erfolgt dabei stets durch die Koordination an elektronenreiche Übergangsmetallatome, wobei die koordinierenden Telluratome gegenüber diesen als Zwei-Elektronendonoren fungieren. Die molekularen Clusterverbindungen [M(Te10)](TeX4)2(TeX3)2 (M = Rh, Ir X = Cl, Br) sowie [Ru2(Te10)](TeI4)2(TeI2)2 beinhalten eine übergangsmetallstabilisierte, neutrale Te10-Ein

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46

Vent-Schmidt, Thomas [Verfasser], and Sebastian [Akademischer Betreuer] Hasenstab-Riedel. "High and low oxidation states and special bonding situations: an investigation of f-elements, xenon and fluorine by matrix-isolation spectroscopy and quantum-chemical calculations." Freiburg : Universität, 2015. http://d-nb.info/1119898676/34.

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Rudolph, Julian [Verfasser], Christoph R. [Akademischer Betreuer] Jacob, and Peter Jomo [Akademischer Betreuer] Walla. "Insights into the Selective Catalytic Reduction of NOx from Quantum Chemical Calculations and Theoretical X-ray Spectroscopy / Julian Rudolph ; Christoph R. Jacob, Peter Jomo Walla." Braunschweig : Technische Universität Braunschweig, 2019. http://d-nb.info/1191365344/34.

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48

Bhowmick, Somnath. "Theory on lower bound energy and quantum chemical study of the interaction between lithium clusters and fluorine/fluoride." Electronic Thesis or Diss., Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4394.

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Abstract:

En chimie quantique, le principe variationnel est largement utilisé pour calculer la limite supérieure de l'énergie exacte d'un système atomique ou moléculaire. Des méthodes pour calculer la valeur limite inférieure de l'énergie existent mais sont bien moins connues. Une méthode précise pour calculer une telle limite inférieure permettrait de fournir une barre d'erreur théorique pour toute méthode de chimie quantique. Nous avons appliqué des méthodes de type variance pour calculer différentes énergies limites inférieures de l'atome d'hydrogène en utilisant des fonctions de base gaussiennes. L'

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Georgiev, Stoyan G. [Verfasser], Hans Jürgen [Akademischer Betreuer] Neusser, and Klaus [Akademischer Betreuer] Köhler. "Mass Analyzed Threshold Ionization Studies and Quantum-Chemical Calculations of Biologically Relevant Molecules and Hydrogen-Bonded Complexes / Stoyan Georgiev. Gutachter: Klaus Köhler. Betreuer: Hans Jürgen Neusser." München : Universitätsbibliothek der TU München, 2011. http://d-nb.info/101959005X/34.

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Panov, Maxim S. "Early Events in Photochemistry of Aryl Azides Used as Photoaffinity Labeling Agents." Bowling Green State University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1321571677.

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