Literatura académica sobre el tema "Ab Initio Molecular Dyamics"
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Artículos de revistas sobre el tema "Ab Initio Molecular Dyamics"
Laasonen, K. "Ab Initio Molecular Dynamics". Materials Science Forum 155-156 (mayo de 1994): 149–64. http://dx.doi.org/10.4028/www.scientific.net/msf.155-156.149.
Texto completoWilliams, D. E. "Ab initio molecular packing analysis". Acta Crystallographica Section A Foundations of Crystallography 52, n.º 2 (1 de marzo de 1996): 326–28. http://dx.doi.org/10.1107/s0108767395016679.
Texto completoMurrell, J. N. "Ab initio molecular orbital theory". Journal of Organometallic Chemistry 309, n.º 3 (agosto de 1986): C72—C73. http://dx.doi.org/10.1016/s0022-328x(00)99651-7.
Texto completoOlcari, Luigi. "Ab initio molecular orbital theory". Inorganica Chimica Acta 119, n.º 2 (septiembre de 1986): 234. http://dx.doi.org/10.1016/s0020-1693(00)84345-5.
Texto completoW, J. O.-T. "Ab initio molecular orbital theory". Journal of Molecular Structure: THEOCHEM 151 (mayo de 1987): 392. http://dx.doi.org/10.1016/0166-1280(87)85077-7.
Texto completoKrack, Matthias y Michele Parrinello. "All-electron ab-initio molecular dynamics". Physical Chemistry Chemical Physics 2, n.º 10 (2000): 2105–12. http://dx.doi.org/10.1039/b001167n.
Texto completoTsuchida, Eiji. "Ab initio mass tensor molecular dynamics". Journal of Chemical Physics 134, n.º 4 (28 de enero de 2011): 044112. http://dx.doi.org/10.1063/1.3543898.
Texto completoTapavicza, Enrico, Gregory D. Bellchambers, Jordan C. Vincent y Filipp Furche. "Ab initio non-adiabatic molecular dynamics". Physical Chemistry Chemical Physics 15, n.º 42 (2013): 18336. http://dx.doi.org/10.1039/c3cp51514a.
Texto completoCurchod, Basile F. E. y Todd J. Martínez. "Ab Initio Nonadiabatic Quantum Molecular Dynamics". Chemical Reviews 118, n.º 7 (21 de febrero de 2018): 3305–36. http://dx.doi.org/10.1021/acs.chemrev.7b00423.
Texto completoBowen-Jenkins, Philippa E., David L. Cooper y W. Graham Richards. "Ab initio computation of molecular similarity". Journal of Physical Chemistry 89, n.º 11 (mayo de 1985): 2195–97. http://dx.doi.org/10.1021/j100257a012.
Texto completoTesis sobre el tema "Ab Initio Molecular Dyamics"
Northey, Thomas. "Ab initio molecular diffraction". Thesis, University of Edinburgh, 2017. http://hdl.handle.net/1842/28772.
Texto completoWetzel, Thiele Lee. "Ab initio computational studies". Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.
Texto completoSomasundram, K. "Ab initio calculation of molecular properties". Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383905.
Texto completoSu, Ming-Der. "Ab initio calculation of molecular surfaces". Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239130.
Texto completoMohamed, Fawzi Roberto. "Advanced methods in Ab-initio molecular dynamics /". Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16893.
Texto completoMarzari, Nicola. "Ab-initio molecular dynamics for metallic systems". Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.285270.
Texto completoPrasongkit, 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.
Texto completoChapman, 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.
Texto completoComeau, Donald Clifford. "Large-scale ab initio molecular electronic structure calculations /". The Ohio State University, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487684245466345.
Texto completoSilva, Rodrigo Azevedo Moreira da. "Eletrônica molecular: estudo ab initio da separabilidade eletrodo". Universidade Federal de Pernambuco, 2013. https://repositorio.ufpe.br/handle/123456789/12166.
Texto completoMade 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.
Libros sobre el tema "Ab Initio Molecular Dyamics"
J, Hehre Warren, ed. Ab initio molecular orbital theory. New York: Wiley, 1986.
Buscar texto completoHinchliffe, Alan. Ab initio determination of molecular properties. Bristol: A. Hilger, 1987.
Buscar texto completoSearles, Debra J. y Ellak I. von Nagy-Felsobuki. Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-662-05561-8.
Texto completoSahli, Beat. Ab initio molecular dynamics simulation of diffusion in silicon. Konstanz: Hartung-Gorre, 2007.
Buscar texto completoSearles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1994.
Buscar texto completoJürg, Hutter, ed. Ab initio molecular dynamics: Basic theory and advanced methods. Cambridge: Cambridge University Press, 2009.
Buscar texto completoSearles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1993.
Buscar texto completoDykstra, Clifford E. AB initio calculation of the structures and properties of molecules. Amsterdam: Elsevier, 1988.
Buscar texto completoLeeuwen, P. W. N. M. van, Morokuma K. 1934- y Lenthe Joop H. van, eds. Theoretical aspects of homogeneous catalysis: Applications of ab initio molecular orbital theory. Dordrecht: Kluwer Academic, 1995.
Buscar texto completoKim, Gapsue. Ab initio calculation of the excited states of some diatomic molecular ions. [s.l.]: typescript, 1997.
Buscar texto completoCapítulos de libros sobre el tema "Ab Initio Molecular Dyamics"
Parrinello, M. "Ab Initio Molecular Dynamics". En Molecular Dynamics Simulations, 151–56. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4_13.
Texto completoKarmani, Rajesh K., Gul Agha, Mark S. Squillante, Joel Seiferas, Marian Brezina, Jonathan Hu, Ray Tuminaro et al. "Ab Initio Molecular Dynamics". En Encyclopedia of Parallel Computing, 1. Boston, MA: Springer US, 2011. http://dx.doi.org/10.1007/978-0-387-09766-4_2256.
Texto completoLaasonen, Kari. "Ab Initio Molecular Dynamics". En Methods in Molecular Biology, 29–42. Totowa, NJ: Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-017-5_2.
Texto completoKaufman, Joyce J. "Ab-Initio Potential Functions for Crystals and Ab-Initio Crystal Orbitals". En Topics in Molecular Organization and Engineering, 563–75. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2851-0_18.
Texto completoBen-Nun, Michal y Todd J. Martínez. "Ab Initio Quantum Molecular Dynamics". En Advances in Chemical Physics, 439–512. New York, USA: John Wiley & Sons, Inc., 2002. http://dx.doi.org/10.1002/0471264318.ch7.
Texto completoHammer, B. y Ole H. Nielsen. "Parallel ab-initio molecular dynamics". En Lecture Notes in Computer Science, 295–302. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-60902-4_32.
Texto completoRapaport, D. C. "Ab Initio Hydrodynamics via Atomistic Simulation". En Molecular Dynamics Simulations, 139–48. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4_12.
Texto completoMalli, G. L. "Ab-Initio Relativistic Quantum Chemistry". En Topics in Molecular Organization and Engineering, 85–144. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2851-0_3.
Texto completoMishra, Akhilesh, Priyanka Siwach, Poonam Singhal y B. Jayaram. "ChemGenome2.1: An Ab Initio Gene Prediction Software". En Methods in Molecular Biology, 121–38. New York, NY: Springer New York, 2019. http://dx.doi.org/10.1007/978-1-4939-9173-0_7.
Texto completoBlöchl, Peter E., Hans Martin Senn y Antonio Togni. "Molecular Reaction Modeling from Ab-Initio Molecular Dynamics". En ACS Symposium Series, 88–99. Washington, DC: American Chemical Society, 1999. http://dx.doi.org/10.1021/bk-1999-0721.ch007.
Texto completoActas de conferencias sobre el tema "Ab Initio Molecular Dyamics"
Madden(, Paul A., James Penman y Ettore Fois. "Ab Initio Molecular Dynamics Applied to Molecular Systems". En Advances in biomolecular simulations. AIP, 1991. http://dx.doi.org/10.1063/1.41316.
Texto completoPolyansky, Oleg, Nikolay Zobov, Andrey Yachmenev, Sergei Yurchenko, Jonathan Tennyson, Lorenzo Lodi, Aleksandra Kyuberis y Roman Ovsyannikov. "AB INITIO CALCULATION OF NH3 SPECTRUM". En 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.tk11.
Texto completoZhanserkeev, Asylbek y Ryan Steele. "ADIABATIC MOLECULAR ORBITAL TRACKING IN AB INITIO MOLECULAR DYNAMICS". En 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.rl05.
Texto completoRainsford, T. J., I. Jones y D. Abbott. "Ab Initio Molecular Modelling of THz Spectra". En >2006 Joint 31st International Conference on Infrared Millimeter Waves and 14th International Conference on Teraherz Electronics. IEEE, 2006. http://dx.doi.org/10.1109/icimw.2006.368657.
Texto completoMeyer, Kelly, Kyle Crabtree, Jasmine Keane, Anahut Sandhu, J. Westerfield y Sommer Johansen. "AB INITIO SPECTROSCOPIC PARAMETERS OF PYRIDYL RADICALS". En 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.wm06.
Texto completoJaidane, N., Zohra Ben Lakhdar y H. Gritli. "Ab-initio X-H potentials calculation". En 12th Symposium and School on High Resolution Molecular Spectroscopy, editado por Leonid N. Sinitsa, Yurii N. Ponomarev y Valery I. Perevalov. SPIE, 1997. http://dx.doi.org/10.1117/12.267749.
Texto completoWei, Dongqing. "Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane". En Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference. AIP, 2002. http://dx.doi.org/10.1063/1.1483564.
Texto completoSundius, T., K. Palmö, L. O. Pietilä y S. Krimm. "Molecular mechanics force fields from ab initio calculations". En The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47742.
Texto completoPASTORE, GIORGIO. "AB-INITIO MOLECULAR-DYNAMICS: THE CAR-PARRINELLO METHOD". En Proceedings of the Miniworkshop on “Methods of Electronic Structure Calculations” and Working Group on “Disordered Alloys”. WORLD SCIENTIFIC, 1995. http://dx.doi.org/10.1142/9789814503778_0011.
Texto completoKim, Gap-Sue, Sergei Yurchenko y Wilfrid Somogyi. "AB INITIO STUDY OF THE EXCITED STATES OF O2". En 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.fc10.
Texto completoInformes sobre el tema "Ab Initio Molecular Dyamics"
Woodward, Christopher y James Lill. Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys (Preprint). Fort Belvoir, VA: Defense Technical Information Center, octubre de 2011. http://dx.doi.org/10.21236/ada553357.
Texto completoTamulis, Arvydas y Jelena Tamuliene. Ab Initio Quantum Chemical Design of Single Supermolecule Photoactive Machines and Molecular Logical Devices. Fort Belvoir, VA: Defense Technical Information Center, enero de 2001. http://dx.doi.org/10.21236/ada388289.
Texto completoAndersson, Anders y Chao Jiang. Predicting thermodynamic and thermophysical properties of molten chloride salts from ab-initio and classical molecular dynamics simulations. Office of Scientific and Technical Information (OSTI), agosto de 2021. http://dx.doi.org/10.2172/1813811.
Texto completoKim, B. NO sub 3 , the study of molecular properties and photodissociation by ab initio method, spectroscopy, and translational spectroscopy. Office of Scientific and Technical Information (OSTI), octubre de 1990. http://dx.doi.org/10.2172/6479954.
Texto completoSenkov, O. N. y Y. Q. Cheng. Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint). Fort Belvoir, VA: Defense Technical Information Center, agosto de 2012. http://dx.doi.org/10.21236/ada566094.
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