Дисертації з теми "Ab Initio Molecular Dyamics"
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Northey, Thomas. "Ab initio molecular diffraction." Thesis, University of Edinburgh, 2017. http://hdl.handle.net/1842/28772.
Повний текст джерелаWetzel, Thiele Lee. "Ab initio computational studies." Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.
Повний текст джерелаSomasundram, K. "Ab initio calculation of molecular properties." Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383905.
Повний текст джерелаSu, Ming-Der. "Ab initio calculation of molecular surfaces." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239130.
Повний текст джерелаMohamed, Fawzi Roberto. "Advanced methods in Ab-initio molecular dynamics /." Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16893.
Повний текст джерелаMarzari, Nicola. "Ab-initio molecular dynamics for metallic systems." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.285270.
Повний текст джерелаPrasongkit, Jariyanee. "Molecular Electronics : Insight from Ab-Initio Transport Simulations." Doctoral thesis, Uppsala universitet, Materialteori, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-160474.
Повний текст джерелаChapman, Darren Mark. "Ab initio vibrational analyses of complex molecular species." Thesis, University of York, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.286053.
Повний текст джерелаComeau, Donald Clifford. "Large-scale ab initio molecular electronic structure calculations /." The Ohio State University, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487684245466345.
Повний текст джерелаSilva, Rodrigo Azevedo Moreira da. "Eletrônica molecular: estudo ab initio da separabilidade eletrodo." Universidade Federal de Pernambuco, 2013. https://repositorio.ufpe.br/handle/123456789/12166.
Повний текст джерелаMade available in DSpace on 2015-03-12T14:38:58Z (GMT). No. of bitstreams: 2 rodrigo azevedo_dissertacao.pdf: 8448244 bytes, checksum: 60c9cdab9351da5b6bf024efdee3d97b (MD5) license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Previous issue date: 2013
CNPq
Devido à crescente importância da nanotecnologia nos dias de hoje, muito se tem pesquisado sobre suas aplicações nas mais diversas áreas. A substituição dos componentes microeletrônicos comuns por outros ainda mais compactos é um exemplo prático de sua possível aplicação. Em escala nanométrica, os efeitos quânticos de interação entre os componentes aumenta a complexidade da obtenção de alternativas viáveis aos dispositivos microeletrônicos comumente utilizados. Tem-se estudado muito ao longo dos últimos anos as propriedades de transporte de cargas através de várias moléculas orgânicas individuais isoladas, ou acopladas a meios que não correspondem a situações reais aplicadas. O objetivo dessa dissertação é o estudo da estrutura eletrônica de componentes individuais a saber, um fio nanoscópico e uma molécula estendida, de forma a elucidar os possíveis efeitos de interação entre ambos, e de buscar alternativas na modelagem de sistemas mais próximos da realidade. Ao utilizar ferramentas de análise baseadas em projetores, e matematicamente mais consistentes e rigorosas, observamos que, apesar dos efeitos quânticos de interação entre um eletrodo e uma molécula orgânica não poderem ser desprezados, dentro de um limite razoável, é possível separar as características do fio nanoscópico de modo a melhor estudar seus efeitos na molécula orgânica a ele acoplada.
Knowles, D. B. "Ab initio and empirical potentials for small molecules." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373152.
Повний текст джерелаAu, Yat-yin. "Ab initio calculations : an extension of Sankey's method /." Hong Kong : University of Hong Kong, 1999. http://sunzi.lib.hku.hk/hkuto/record.jsp?B21482706.
Повний текст джерелаSahli, Beat. "Ab initio molecular dynamics simulation of diffusion in silicon /." Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16888.
Повний текст джерелаTemelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.
Повний текст джерелаWang, Michael Wei-Lueng. "An ab-initio analysis of bimetallic oligoaniline molecular junctions." Texas A&M University, 2003. http://hdl.handle.net/1969.1/5914.
Повний текст джерелаChang, Jianlin. "Ab initio calculations of semiconductor surfaces and molecular clusters." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp05/nq22449.pdf.
Повний текст джерелаSahli, Beat. "Ab initio molecular dynamics simulation of diffusion in silicon /." Konstanz : Hartung-Gorre, 2007. http://www.loc.gov/catdir/toc/fy0804/2007481782.html.
Повний текст джерелаWatson, Stuart. "Structural relaxation at defects by Ab initio molecular dynamics." Thesis, University of Oxford, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.320648.
Повний текст джерелаHyde, G. "Ab initio studies of weak force mediated molecular enantioselectivity." Thesis, University of Cambridge, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.604912.
Повний текст джерелаWalker, Brent Graham. "Ab initio molecular dynamics studies of liquid metal surfaces." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615985.
Повний текст джерелаKochman, Michal. "Ab initio simulations of reactions occurring in molecular crystals." Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/8906.
Повний текст джерелаWatts, J. D. "Some applications of ab initio molecular electronic structure theory." Thesis, University of Sussex, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.370442.
Повний текст джерелаLaino, Teodoro. "Multigrid QM/MM approaches in ab initio molecular dynamics." Doctoral thesis, Scuola Normale Superiore, 2006. http://hdl.handle.net/11384/85799.
Повний текст джерелаCosta, Cleidinéia Cavalcante da. "Dinâmica ab initio de líquidos polares : acetonitrila e metanol." reponame:Repositório Institucional da UFOP, 2014. http://www.repositorio.ufop.br/handle/123456789/6461.
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區逸賢 and Yat-yin Au. "Ab initio calculations: an extension of Sankey's method." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1999. http://hub.hku.hk/bib/B31222195.
Повний текст джерелаPuglisi, Alessandra. "Ab-initio study of x-ray spectroscopy of molecular ions." Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066257/document.
Повний текст джерелаMolecular ions cover important roles in study and characterization of astrophysical and laboratory plasma. To this purposes, different spectroscopic techniques are used among which we found the X-ray photoelectron spectroscopy and the X-ray photoabsorption spectroscopy. This PhD work is focused on the calculation of X-ray photoabsorption spectra of molecular ions of silicon, carbon and oxygen XHn+ (X= Si, C, O; n= 1, 2, 3). The former is excited on the L (2p) shell while the others on the K (1s) shell produced in plasma discharged. We developed numerical protocols which permits to compute with reasonable precision the K and L-shell photoabsorption spectra combining electronic structure and nuclear wavepacket propagation methods. The optimization of the geometries and the calculation of the ionization potentials (IP) are carried out using the density functional theory (DFT). The relaxation effects due to the core hole creation are taken into account at the self-consistent field (SCF) level. The potential energy surfaces (PES) and the dipole moment transitions are computed at the post Hartree-Fock (configuration interaction, CI) level. The spin-orbit coupling effect are explicitly taken into account through the Breit-Pauli operator. The theoretical results have been compared with the experimental data and they allow the interpretation of the experimental bands
Neto, JoÃo Rufino Bezerra. "Ab initio approach of alendronate molecular and three its crystals." Universidade Federal do CearÃ, 2014. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=14303.
Повний текст джерелаTerapias estabelecidas para o tratamento da osteosporose, sÃndrome caracterizada por aumento na fragilidade Ãssea e fraturas, consistem primariamente de drogas que previnem a perda Ãssea, como os bisfosfonatos. Entre eles, o alendronato (PO3)-(OH)-C-((CH2)3 NH3)-(PO3) à um dos tratamentos escolhidos na clÃnica, pois possui o IC50=50 nM. Neste trabalho à realizado um estudo do alendronato molecular e de trÃs de seus cristais (alendronato de sÃdio trihidratado e anidro, e alendronato de cÃlcio) utilizando da Teoria do Funcional da Densidade (DFT). No primeiro caso, o foco sÃo os confÃrmeros de menor energia do alendronato molecular no vÃcuo, em meio aquoso de acordo com o modelo contÃnuo polarizÃvel (PCM), e interagindo com trÃs molÃculas de Ãgua e um Ãtomo de sÃdio de acordo com as caracterÃsticas estruturais reveladas por difraÃÃo de raios-X do cristal do alendrontao de sÃdio trihidratado; seus espectros vibracionais no infravermelho e Raman sÃo calculados para explicar com detalhes as abundantes assinaturas do grupo fosfato no intervalo de frequÃncia 400-1400 cm−1, com as atribuiÃÃes dos modos vibracionais mais importantes. No caso dos cristais, sÃo obtidas suas propriedades estruturais, eletrÃnicas e Ãpticas na aproximaÃÃo da gradiente generalizado levando-se em conta a descriÃÃo do termo de correlaÃÃo e troca de Tchatschenko (GGA+TS); à apresentada a anÃlise populacional de Hirshfeld na qual verificou-se que o alendronato nos trÃs cristais encontra-se no estado zwitterionico. A partir do cÃlculo de estrutura de banda, foi obtido GAPs com valores muito prÃximos para os trÃs cristais, porÃm, com densidade de estados bem caracterÃstica para cada cristal. SÃo apresentadas as massas efetivas, funÃÃo dielÃtrica e absorÃÃes Ãpticas teÃricas para todos os cristais.
COURA, D. V. B. "Estudo ab initio do sistema molecular HCO de interesse atmosférico." Universidade Federal do Espírito Santo, 2018. http://repositorio.ufes.br/handle/10/7371.
Повний текст джерелаNeste trabalho foram feitos cálculos ab initio de alto nível usando determinantes CASSCF para uma função MRCI e uma base ACV5Z-DK, juntamente com um ajuste preliminar de uma função de energia potencial a esses pontos. Até a data da defesa dessa dissertação foi possível realizar um estudo do mínimo global da superfície de energia potencial do HCO, mínimos locais e alguns estados de transição. O objetivo final do trabalho aqui iniciado é a construção de uma superfície de energia potencial global para o estado fundamental da molécula HCO.
Luo, Ye. "Ab initio molecular dynamics of water by quantum Monte Carlo." Doctoral thesis, SISSA, 2014. http://hdl.handle.net/20.500.11767/3896.
Повний текст джерелаLi, Ming, and 李銘. "Some AB initio studies of positron annihilation in semiconductors." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1998. http://hub.hku.hk/bib/B31238919.
Повний текст джерелаLi, Ming. "Some AB initio studies of positron annihilation in semiconductors /." Hong Kong : University of Hong Kong, 1998. http://sunzi.lib.hku.hk/hkuto/record.jsp?B20128496.
Повний текст джерелаCustódio, Fábio Lima. "Algoritmos genéticos para predição ab initio de estrutura de proteínas." Laboratório Nacional de Computação Científica, 2008. http://www.lncc.br/tdmc/tde_busca/arquivo.php?codArquivo=159.
Повний текст джерелаAlfonso, Prieto Mercedes. "Estudi de la reactivitat de catalases mitjançant dinàmica molecular ab initio." Doctoral thesis, Universitat Autònoma de Barcelona, 2009. http://hdl.handle.net/10803/3607.
Повний текст джерелаLes hemo catalases són enzims que dismuten el peròxid d'hidrogen en aigua i oxigen (2 H2O2 →2 H2O + O2). Estan presents en pràcticament tots els organismes aeròbics i són uns dels enzims més eficients coneguts, amb 106 molècules de H2O2 degradades per segond. Degut a aquest augment excepcional de la velocitat de dismutació del H2O2 respecte als catalitzadors que no són proteïnes, la catalasa va ser un factor clau per reconèixer que els enzims són proteïnes i que tenen especificitat de substrat.
S'ha observat que algunes catalases contenen un hemo modificat (hemo d), en comptes del més abundant hemo b (protoporfirina IX de ferro). Malgrat que el cicle catalític d'aquests dos tipus de catalases és el mateix, no es coneix l'efecte de la modificació de l'hemo en l'estructura i configuració electrònica dels intermedis de reacció o en les seves propietats redox i àcid-base.
El principal intermedi del cicle catalític és una espècie de ferro de valència alta (Por·+-FeIV=O) anomenada Compost I (Cpd I). El Cpd I reacciona amb una mol·lècula de peròxid d'hidrogen produint aigua i oxigen molecular. Aquesta reacció també és duta a terme per altres hemoproteïnes, però a una velocitat molt méss baixa. La causa d'aquesta disparitat s'ha estudiat durant molts anys, i, tot i que aquesta reacció es coneix des del 1940, el seu mecanisme molecular detallat encara no s'ha clarificat.
Aquesta tesi té com a objectiu respondre aquestes preguntes, considerant dues catalases com a prototip: la catalasa de Helicobacter pylori (HPC, que conté hemo b) i la catalasa de Penicillium vitale (PVC, basada en hemo d). Aquest estudi s'ha realitzat utilitzant dinàmica molecular (clàssica i ab initio).
La tesi s'ha organitzat de la següent manera. El Capítol I introdueix els enzims a estudiar, les hemo catalases, i presenta els objectius generals d'aquest treball. Els fonaments metodològics s'expliquen al Capítol II. Els Capítols III-VII contenen una breu introducció al problema investigat, seguida d'una descripció i discussió de les simulacions realitzades. En primer lloc (Capítol III), s'ha estudiat l'efecte de la modificació de l'hemo en els intermedis de la catalasa utilitzant models en fase gas. Al Capítol IV, s'ha analitzat l'estructura dels intermedis formats per HPC and PVC i s'ha confirmat l'estat de protonació del Compost II (Cpd II) de catalasa. Al Capítol V s'han investigat els factors que determinen que HPC and PVC formin diferents intermedis (Compost I i Compost I, respectivament). Al Capítol VI, s'ha avaluat la validesa dels arguments utilitzats normalment per predir l'estat de espín de l'oxigen molecular produït per la catalasa. El mecanisme molecular de la reacció de la catalasa s'ha estudiat al Capítol VII. Finalment, el Capítol VIII llista les principals conclusions d'aquesta tesi. Informació addicional sobre les simulations realitzades als Capítols IV-VII es pot trobar als Apèndixs A-D.
Hydrogen peroxide is a reactive oxygen species that is involved in oxidative damage as well as in intracellular redox-sensitive signal transduction. Therefore, a fine balance of the H2O2 concentration is essential for mantaining signaling without damaging biomolecules. Catalases are the primary enzymes regulating these hydrogen peroxide levels and thus they have been implicated as an important factor in inflammation, mutagenesis, prevention of apoptosis and stimulation of a wide spectrum of tumors.
Heme catalases are enzymes that decompose hydrogen peroxide into water and oxygen (2 H2O2 →2 H2O + O2). They are present in almost all aerobic organisms and are one of the most efficient enzymes known, with 106 molecules of H2O2 degraded per second. Indeed, because of the exceptional rate enhancement of H2O2 dismutation compared to catalysts that are not proteins, catalase was a key factor in the early recognition that enzymes are proteins and have substrate specificity.
It has been shown that some catalases contain a modified heme (heme d) instead of the most abundant heme b (i.e. iron-protoporphyrin IX). Although the reaction cycle performed by the two types of catalases is the same, the effect of the heme modification on the structure and electronic configuration of the reaction intermediates, as well as on their redox and acid-base properties is not known.
The principal active species of the catalase reaction cycle is a high valent iron species (Por·+-FeIV=O) named Compound I (Cpd I). Cpd I reacts with a molecule of hydrogen peroxide releasing water and molecular oxygen. This reaction is also performed by other hemeproteins, although at much slower pace. The origin of this disparity has long been sought, and even though the catalase reaction has been known since 1940s, its detailed molecular mechanism has yet to be clarified.
The present thesis is aimed at answering these questions, considering two catalases as a test case: Helicobacter pylori catalase (HPC, a heme b-containing catalase) and Penicillium vitale catalase (PVC, based on heme d). This investigation will be performed by means of molecular dynamics (classical and ab initio).
The thesis is organized as follows. Chapter I introduces the enzymes under study, heme catalases, and presents the general objectives of this work. The basics of the methodologies used are given in Chapter II. Chapters III-VII contain a brief introduction to the problem investigated, followed by a description and discussion of the simulations performed. First, the effect of the heme modification on catalase intermediates is investigated in Chapter III by using gas phase models. In Chapter IV, we analyze the structure of the intermediates formed by HPC and PVC and ascertain the protonation state of catalase Compound II (Cpd II). The factors determining that HPC and PVC show different oxidized intermediates (i.e. Compound I* and Compound I, respectively) are investigated in Chapter V. In Chapter VI, we assess the validity of the arguments commonly used to predict the spin state of the molecular oxygen released by catalase. The molecular mechanism of the catalase reaction is studied in Chapter VII. Finally, Chapter VIII lists the main conclusions of this work. Additional information on the simulations performed in Chapters IV-VII can be found in Appendixes A-D.
Spura, Thomas [Verfasser]. "Ab initio path integral molecular dynamics : theory and applications / Thomas Spura." Paderborn : Universitätsbibliothek, 2015. http://d-nb.info/1078666504/34.
Повний текст джерелаBlumberger, Jochen. "Ab-initio molecular dynamics simulation of redox reactions in aqueous solution." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.616223.
Повний текст джерелаTocci, G. "Realistic modelling of water/solid interfaces from ab initio molecular dynamics." Thesis, University College London (University of London), 2014. http://discovery.ucl.ac.uk/1457448/.
Повний текст джерелаMcCarthy, William James 1964. "An ab initio study of low-frequency, large-amplitude molecular vibrations." Diss., The University of Arizona, 1996. http://hdl.handle.net/10150/290692.
Повний текст джерелаArdèvol, Grau Albert. "Study of molecular mechanisms in glycoside hydrocases and transferases by ab initio molecular dinyamics." Doctoral thesis, Universitat Autònoma de Barcelona, 2012. http://hdl.handle.net/10803/83945.
Повний текст джерелаAltschäffel, Jan [Verfasser]. "Ab initio molecular dynamics simulations of molecular scattering from metal(111) surfaces / Jan Altschäffel." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2021. http://nbn-resolving.de/urn:nbn:de:gbv:7-21.11130/00-1735-0000-0008-58F1-5-3.
Повний текст джерелаSulpizi, Marialore. "Ab initio studies of targets for pharmaceutical intervention." Doctoral thesis, SISSA, 2001. http://hdl.handle.net/20.500.11767/4280.
Повний текст джерелаLeggott, Richard James. "On AB initio solutions to the phase problem for macromolecular crystallography." Thesis, University of York, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336841.
Повний текст джерелаKim, Gapsue. "Ab initio calculation of the excited states of some diatomic molecular ions." Thesis, University of Warwick, 1997. http://wrap.warwick.ac.uk/3958/.
Повний текст джерелаGambino, Davide. "Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics." Thesis, Linköpings universitet, Teoretisk Fysik, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-129555.
Повний текст джерелаHamada, Tomoyuki. "Ab Initio Molecular Orbital Study of Nonlinear Optical Materials for Optoelectronics Applications." Kyoto University, 1998. http://hdl.handle.net/2433/182321.
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.
More, Joshua N. "Algorithms and computer code for ab initio path integral molecular dynamics simulations." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f.
Повний текст джерелаSilva, Frederico Teixeira. "Análise de algoritmos eficientes para uso em dinâmica molecular ab initio direta." Universidade Federal de Minas Gerais, 2014. http://hdl.handle.net/1843/SFSA-9P8QUS.
Повний текст джерелаUm software que integra as equações de movimento clássicas foi desenvolvido. O programa, de nome DRKAI (Dinâmica Runge Kutta ab initio) foi inicialmente testado em uma equação diferencial simples, a qual possui solução analítica, demonstrando grande precisão nesse caso. Verificada sua eficiência, foi aplicado em sistemas moleculares, abordagem conhecida como dinâmica molecular. Os testes da dinâmica resultaram em boa conservação de energia e preservação das características do sistema. A segunda parte deste trabalho surgiu ao perceber que a dinâmica, na abordagem desejada, possui alto custo computacional, tornando imperativo o uso de algoritmos eficientes. Muitos algoritmos diferentes são usados em trabalhos atuais, tornando complexa a escolha do que deveria ser implementado. Nesta dissertação foi feito um estudo de cinco integradores. Dentre esses, os integradores Runge Kutta simétrico e Beeman-Verlet foram os mais eficientes, o algoritmo de Gauss Radau se mostrou inadequado para simulações longas e o algoritmo de Runge Kutta Gill revelou-se como o mais lento.
Ullrich, Susanne. "Conformers and non-covalent interactions studied by laser spectroscopies and Ab initio calculations." Thesis, University of York, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.247030.
Повний текст джерелаCassone, Giuseppe. "Ab initio molecular dynamics simulations of H-bonded systems under an electric field." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066061/document.
Повний текст джерелаAlthough the basic mechanism of the proton transfer (PT) phenomenon in water has been envisaged in 1806, nowadays does not exist a detailed theoretical framework that envelop the protolysis process. This phenomenon is at the base of the operation of hydrogen batteries, as well as of many biological processes. Via the Car-Parrinello Molecular Dynamics (CPMD) technique and by means of the application of an electric field (EF), part of this thesis has been devoted to the detailed study of PT in two ice phases: ice Ih and its ferroelectric counterpart, ice XI. Several previously unknown mechanisms have been shown. As an example, the role played by the oxygens when a PT occurs and the contribution due to (dis)order in assisting this process [1,2]. The PT phenomenon is also at the base of the functioning of some methanol-based energy converters such as Nafion membranes. To the aim of disclosing the intimate nature of PT in liquid methanol, a series of CPMD simulations have been carried out by applying an external EF; the role played by the H-bond network have been also compared with the similar PT mechanism in water [3]. At field strengths higher than those leading to PT, several chemical reactions have been observed in this sample. By exploiting the conceptual Density Functional Theory framework, it has been possible to clarify the circumstances under which a given chemical reaction occurs. Moreover, in order to disclose the role played by the EF in assisting chemical reactions, the mechanism leading to the formation of formaldehyde and methane in the sample has been studied with metadynamics approaches in conjuction with the ab initio ones
Koči, Love. "Studies of Material Properties using Ab Initio and Classical Molecular Dynamics." Doctoral thesis, Uppsala universitet, Kondenserade materiens teori (Fysik IV), 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8626.
Повний текст джерела