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Magnetic circular dichroism and aromatic compounds
Štěpánek, Petr ; Bouř, Petr (advisor) ; Matějka, Pavel (referee) ; Srnec, Martin (referee)
Title: Magnetic circular dichroism and aromatic compounds Author: Petr Štěpánek Department/Institute: Institute of Organic Chemistry and Biochemistry AS CR, v.v.i. Supervisor: prof. RNDr. Petr Bouř, DSc., Institute of Organic Chemistry and Biochemistry AS CR, v.v.i. Abstract: The thesis presents a series of studies concerning magnetic circular dichroism (MCD), a spectroscopic method, which experienced an intense theo- retical development in the recent years. New computational codes opened possi- bilities to calculate MCD spectra of larger and more varied molecules than was possible in the past. In the presented studies, we took the advantage of the new computational codes to broaden the possible span of applications of the MCD technique. As an example, we present MCD as a method useful for obtaining information about the structure of fullerenes. We also studied the influence of the molecular conformation and the explicit and implicit solvent models on the MCD spectra of aromatic amino acids using the newly implemented alterna- tive computational protocol based on sum-over-states calculations. We have also theoretically predicted spectra of the nuclear spin circular dichroism (NSCD), a potential new high-resolution spectroscopy. Keywords: magnetic circular dichroism, quantum-chemical calculations, density...
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Catalytic and Electronic Properties of Redox-Active Metalloenzymes and Transition-Metal Complexes: Insights from the Computational Chemistry.
Srnec, Martin ; Rulíšek, Lubomír (advisor) ; Himo, Fahmi (referee) ; Papai, Imre (referee)
Charles University in Prague Faculty of Science Department of Modeling of Chemical Properties of Bio- and Nanostructures Catalytic and Electronic Properties of Redox-Active Metalloenzymes and Transition- Metal Complexes: Insights from the Computational Chemistry Dissertation Thesis Abstract RNDr. Martin Srnec Supervisor: Mgr. Lubomír Rulíšek, CSc. Institute of Organic Chemistry and Biochemistry AS CR Center for Biomolecules and Complex Molecular Systems Praha 2010 Introduction Metals and their ions play a key role in maintaining life. They frequently promote protein folding, the stabilization of protein scaffolds, enzymatic activity, energy conversion, intra- and intercellular signals etc. Several decades ago, metalloproteins were considered as a rather small group of proteins. Nowadays, one-third of enzymes are estimated to contain one or more metal ions, whose presence is crucial for their enzymatic functionality. Metalloenzymes participate most often in the catalysis of difficult chemical reactions (e.g. the hydroxylation of methane, decomposition of H2 into protons and electrons, N2 and O2 bond cleavage and many other examples), in oxidation-reduction and electron-transfer reactions, and in the catalysis of spin-forbidden reactions, where relativistic effects (i.e. spin-orbit coupling) are necessary....
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Theoretical study of spin-orbit coupling on spectra and photophysics of rhenium complexes
Heydová, Radka ; Záliš, Stanislav (advisor) ; Slavíček, Petr (referee) ; Srnec, Martin (referee)
Title: Theoretical study of spin-orbit coupling on spectra and photophysics of rhenium complexes Author: RNDr. Radka Heydová Department: Physical and Macromolecular Chemistry Supervisor: Ing. Stanislav Záliš, CSc., JHI AS CR, v.v.i. Supervisor's e-mail address: stanislav.zalis@jh.inst-cas.cz Abstract: Relativistic effects, especially spin-orbit coupling (SOC), play an essential role in transition metal chemistry and SOC treatment is indispensable for a correct theoretical description. To demonstrate the importance of SOC, the energies and oscillator strengths of vertical transitions for a series of [ReX(CO)3(2,2'-bipyridine)] (X = Cl, Br, I) and [Re(imidazole)(CO)3(1,10-phenanthroline)]+ complexes were calculated in the spin-free (SF) and spin-orbit (SO) conceptual frameworks. Two different computational approaches were adopted: SO-MS-CASPT2 where SOC was added a posteriori using a configuration interaction model (SO-RASSI), and the approximate perturbative SO-TD-DFT method. Relativistic effects were included via the two-component Douglas-Kroll-Hess transformation and the zeroth-order regular approximation in the former and the latter technique, respectively. The SF (i.e. accounting only for the scalar relativistic effects) and SO results from both methods were compared with each other and to available...
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Theoretical studies of catalysts for Suzuki-Miyaura reaction
Měrka, Pavel ; Uhlík, Filip (advisor) ; Srnec, Martin (referee)
This thesis is focused on theoretical study of Suzuki-Miyaura cross- coupling reaction catalyzed by palladium complex with phosphinopherrocene li- gand. The aim of this work is to provide basic image of the catalytic cycle with newly prepared coordination compounds of palladium. Bromobenzene and phe- nyltriolborate were chosen as the model reagent. DFT method M06-2X was used for characterization of molecular goemetries of intermediates and most important transition states for all parts of catalytic cycle.
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Magnetic circular dichroism and aromatic compounds
Štěpánek, Petr ; Bouř, Petr (advisor) ; Matějka, Pavel (referee) ; Srnec, Martin (referee)
Title: Magnetic circular dichroism and aromatic compounds Author: Petr Štěpánek Department/Institute: Institute of Organic Chemistry and Biochemistry AS CR, v.v.i. Supervisor: prof. RNDr. Petr Bouř, DSc., Institute of Organic Chemistry and Biochemistry AS CR, v.v.i. Abstract: The thesis presents a series of studies concerning magnetic circular dichroism (MCD), a spectroscopic method, which experienced an intense theo- retical development in the recent years. New computational codes opened possi- bilities to calculate MCD spectra of larger and more varied molecules than was possible in the past. In the presented studies, we took the advantage of the new computational codes to broaden the possible span of applications of the MCD technique. As an example, we present MCD as a method useful for obtaining information about the structure of fullerenes. We also studied the influence of the molecular conformation and the explicit and implicit solvent models on the MCD spectra of aromatic amino acids using the newly implemented alterna- tive computational protocol based on sum-over-states calculations. We have also theoretically predicted spectra of the nuclear spin circular dichroism (NSCD), a potential new high-resolution spectroscopy. Keywords: magnetic circular dichroism, quantum-chemical calculations, density...
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Quantum variational Monte Carlo method
Kocák, Jakub ; Uhlík, Filip (advisor) ; Srnec, Martin (referee)
Title: Quantum Variational Monte Carlo method Author: Jakub Kocák Department: Department of Physical and Macromolecular Chemistry Supervisor: RNDr. Filip Uhlík, Ph.D. Abstract: In this thesis, we study variational Monte Carlo method in quantum- mechanical systems. We analysed choice of trial wave function and afterwards we optimized selected function for helium singlet and triplet state. In the first chapter, we discuss basic notions of quantum mechanics and general properties of wave function and properties of ground state of the system. In the second chapter, we consider computational algorithms used to calculate integrals, to estimate errors and for optimization. In the third chapter, we present results of optimization and properties of optimized trial wave function. Keywords: variational principle, Monte Carlo method, ground state, helium 1
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Catalytic and Electronic Properties of Redox-Active Metalloenzymes and Transition-Metal Complexes: Insights from the Computational Chemistry.
Srnec, Martin ; Rulíšek, Lubomír (advisor) ; Himo, Fahmi (referee) ; Papai, Imre (referee)
Charles University in Prague Faculty of Science Department of Modeling of Chemical Properties of Bio- and Nanostructures Catalytic and Electronic Properties of Redox-Active Metalloenzymes and Transition- Metal Complexes: Insights from the Computational Chemistry Dissertation Thesis Abstract RNDr. Martin Srnec Supervisor: Mgr. Lubomír Rulíšek, CSc. Institute of Organic Chemistry and Biochemistry AS CR Center for Biomolecules and Complex Molecular Systems Praha 2010 Introduction Metals and their ions play a key role in maintaining life. They frequently promote protein folding, the stabilization of protein scaffolds, enzymatic activity, energy conversion, intra- and intercellular signals etc. Several decades ago, metalloproteins were considered as a rather small group of proteins. Nowadays, one-third of enzymes are estimated to contain one or more metal ions, whose presence is crucial for their enzymatic functionality. Metalloenzymes participate most often in the catalysis of difficult chemical reactions (e.g. the hydroxylation of methane, decomposition of H2 into protons and electrons, N2 and O2 bond cleavage and many other examples), in oxidation-reduction and electron-transfer reactions, and in the catalysis of spin-forbidden reactions, where relativistic effects (i.e. spin-orbit coupling) are necessary....
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The ways of increasing employees’ motivation and satisfaction in selected organizations
Horňáková, Veronika ; Němec, Otakar (advisor) ; Srnec, Martin (referee)
The diploma thesis first describes basic motivation theories and other, motivation related, subjects. Further, in reference to several extensive investigations via questionnaires taken in two different companies with more than one year gap, evaluates the motivation and satisfaction of employees. It also examines how the motivation and satisfaction changed after implementing several organizational changes; more efficient work time management, more transparent organizational structure, improved communication between managers and employees, etc. The thesis also compares the results of the questionnaires taken in those two companies and tries to find common motivators despite the fact the each company finds itself in a very different field and has diverse employee structure. All the questionnaires were based on Stoewer's test.
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Information of managerial accounting for decision making in company JOBAIR - CENTRAL EUROPE AIRCRAFT MAINTANANCE a. s.
Srnec, Martin ; Wagner, Jaroslav (advisor) ; Brabec, Miroslav (referee)
The aim of this thesis is to evaluate the quality of managerial accounting in JOB AIR-CEAM, a. s., which is a service and maintenance company in the aircraft industry. In the theoretical part of the thesis, there is the basic concept of the managerial accounting explained together with the main evolutional trends. Next part concentrates mainly on the managerial accounting for decision making. However, the main contribution of the thesis lies in its practical part, where the company is introduced and the analysis of the entrepreneurial process is accomplished. The most extensive part is dedicated to suggested arrangements for improvement of the quality of managerial accounting in the company.
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Využítí manažerského účetnictví v nebankovních finančních institucích
Srnec, Martin ; Wagner, Jaroslav (advisor)
Bakalářská práce se věnuje využití manažerského účetnictví v nebankovních finančních institucích. Cílem práce je zanalyzovat konkrétní nebankovní finanční společnost z hlediska jednotlivých oddělení a procesů, které ve společnosti probíhají, identifikovat požadavky manažerů a vyhodnotit, které požadavky současný informační systém řeší, a které pomocí tohoto systému řešit nelze. Poslední fází je návrh opatření, které by společnost měla uskutečnit, aby požadavky manažerů byly uspokojeny.
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