Literatura académica sobre el tema "Electron Localization Function"
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Artículos de revistas sobre el tema "Electron Localization Function"
Savin, Andreas, Reinhard Nesper, Steffen Wengert y Thomas F. Fässler. "ELF: The Electron Localization Function". Angewandte Chemie International Edition in English 36, n.º 17 (17 de septiembre de 1997): 1808–32. http://dx.doi.org/10.1002/anie.199718081.
Texto completoNalewajski, Roman F., Andreas M. Köster y Sigfrido Escalante. "Electron Localization Function as Information Measure". Journal of Physical Chemistry A 109, n.º 44 (noviembre de 2005): 10038–43. http://dx.doi.org/10.1021/jp053184i.
Texto completoPilmé, Julien. "Electron localization function from density components". Journal of Computational Chemistry 38, n.º 4 (17 de noviembre de 2016): 204–10. http://dx.doi.org/10.1002/jcc.24672.
Texto completoTsirelson, Vladimir y Adam Stash. "Determination of the electron localization function from electron density". Chemical Physics Letters 351, n.º 1-2 (enero de 2002): 142–48. http://dx.doi.org/10.1016/s0009-2614(01)01361-6.
Texto completoMatito, Eduard, Bernard Silvi, Miquel Duran y Miquel Solà. "Electron localization function at the correlated level". Journal of Chemical Physics 125, n.º 2 (14 de julio de 2006): 024301. http://dx.doi.org/10.1063/1.2210473.
Texto completoKrokidis, Xénophon, Nigel W. Moriarty, William A. Lester, Jr y Michael Frenklach. "Propargyl radical: an electron localization function study". Chemical Physics Letters 314, n.º 5-6 (diciembre de 1999): 534–42. http://dx.doi.org/10.1016/s0009-2614(99)00880-5.
Texto completoKohout, Miroslav, Frank Richard Wagner y Yuri Grin. "Electron localization function for transition-metal compounds". Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 108, n.º 3 (1 de octubre de 2002): 150–56. http://dx.doi.org/10.1007/s00214-002-0370-x.
Texto completoSAVIN, A., R. NESPER, S. WENGERT y T. F. FAESSLER. "ChemInform Abstract: ELF: The Electron Localization Function". ChemInform 28, n.º 48 (2 de agosto de 2010): no. http://dx.doi.org/10.1002/chin.199748342.
Texto completoShukla, Padma Kant y Bengt Eliasson. "Localization of intense electromagnetic waves in plasmas". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, n.º 1871 (24 de enero de 2008): 1757–69. http://dx.doi.org/10.1098/rsta.2007.2184.
Texto completoMaurya, V. y K. B. Joshi. "Electron Localization Function and Compton Profiles of Cu2O". Journal of Physical Chemistry A 123, n.º 10 (4 de marzo de 2019): 1999–2007. http://dx.doi.org/10.1021/acs.jpca.8b12102.
Texto completoTesis sobre el tema "Electron Localization Function"
Burnus, Tobias. "Time-dependent electron localization function". Berlin : T. Burnus, 2004. http://deposit.d-nb.de/cgi-bin/dokserv?idn=98587676X.
Texto completoDe, Santis Lorenzo. "Theory of electron Localization Function and its Applications: Surfaces, Impurities and Enzymatic Catalysis". Doctoral thesis, SISSA, 1999. http://hdl.handle.net/20.500.11767/4428.
Texto completoMbouombouo, Ndassa Ibrahim. "Compréhension de mécanisme réactionnel à l'aide de la méthode ELF (Electron Localization Function)". Paris 6, 2010. http://www.theses.fr/2010PA066213.
Texto completoBurt, Jason Bryan. "A study of the crystal chemistry, electron density distributions, and hydrogen incorporation in the Al₂SiO₅ polymorphs". Diss., Virginia Tech, 2006. http://hdl.handle.net/10919/27756.
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El, Khatib Muammar. "Characterization of metallic and insulating properties of low-dimensional systems". Thesis, Toulouse 3, 2015. http://www.theses.fr/2015TOU30198/document.
Texto completoI carried out a theoretical study to characterize metallic and insulating properties of low-dimensional systems using wave function methods. Low-dimensional systems are particularly important because they allow an understanding that can be extrapolated to higher dimensional systems. We have employed a new tool based on the theory of conductivity of Kohn that we have named: total position-spread tensor (TPS). The TPS is defined as the second moment cumulant of the total position operator: ? = - 2 . The tensor divided by the number of electrons diverges when the wave function is delocalized (high fluctuation of electrons' positions), and it takes finite values for localized ones. In this way, the electrical conductivity is related to the proper delocalization of the wave function. In addition, the tensor can be divided in spin-summed (SS-TPS) and spin-partitioned tensors (SP-TPS). The latter one becomes a powerful tool to the study of strongly correlated systems. In this dissertation, we started to investigate at full configuration interaction (FCI) level diatomic molecules showing different types of bond. The TPS presented a marked maximum before the bond was broken and in the asymptotic limit one recovers the TPS values of isolated atoms (size consistency). For the case of diatomic systems showing avoided-crossing electronic states, the TPS diverges evidencing the high delocalization of the wave function. Therefore, the SS-TPS is capable of monitoring and characterizing molecular wave functions. We considered mixed-valence systems that are often distinguished by a double-well potential energy surface presenting an avoided-crossing. Thus, such a configuration possesses a strongly multireference nature involving at least two states of the same symmetry. Two different systems were investigated: i) two weakly interacting hydrogen dimers that were investigated at Full CI level, and ii) a spiro like molecule where the TPS tensor was evaluated in a CAS-SCF state-averaged wave function using our implementation of the SS- TPS formalism in MOLPRO. We found that the tensor's component in the direction of the electron transfer (ET) shows a marked maximum in the avoided-crossing region, evidencing the presence of a high electron mobility. The formalisms of the SS- and SP-TPS was applied to one dimensional systems composed by three types of half-filled hydrogen chains: i) equally-spaced chains, ii) fixed-bond dimerized chains, and iii) homothetic dimerized chains. Both the SS- and SP-TPS showed different signatures associated to the three types of systems. Equally-spaced chains have metallic wave functions and a high spin delocalization in the strongly correlated regime. In contrast, fixed-bond dimerized chains have an insulating character and a restricted spin delocalization. Finally, homothetic dimerized chains dissociate very quickly which renders them in the insulating state but with a high spin delocalization. We also studied half-filled chains by using the Hubbard and the Heisenberg Hamiltonians. On the one hand, we were able to depict the response of the SS- and SP-TPS by varying the ratio between the hopping and electron-electron repulsion (-t/U parameter) of topological connected sites. On the other hand, the ferromagnetic and anti-ferromagnetic character of the wave functions were evaluated by varying the coupling constant (J) in the strongly correlated systems. A theoretical study of closed polyacenes (PAH) structures was performed at CAS-SCF and NEVPT2 level. Our methodology for choosing the active space using the Hückel Hamiltonian was able to characterize the ground state of the systems that indeed fulfilled the Ovchinnikov rule. Finally, we applied the SS-TPS to understand the nature of the wave functions of these PAHs
Thébaud, Simon. "Electron and phonon transport in disordered thermoelectric materials : dimensional confinement, resonant scattering and localization". Thesis, Lyon, 2019. http://www.theses.fr/2019LYSE1168/document.
Texto completoOver the past decades, the increasingly pressing need for clean energy sources and the realization that a huge proportion of the world energy consumption is wasted in heat have prompted great interest in developing efficient thermoelectric generation modules. These devices could harvest waste heat from industrial processes or other sources, turning a temperature gradient into a voltage through the Seebeck effect. Efficient thermoelectric materials should exhibit a low thermal conductivity, a high electrical conductivity and a high Seebeck coefficient. Simultaneously optimizing these parameters is a great challenge of condensed matter physics and materials science. With a view to enhance the thermoelectric properties of several promising materials, we explore several strategies in which defects (atomic substitutions, vacancies…), disorder and dimensional confinement play a crucial role. We perform density functional theory calculations and projections on Wannier orbitals to construct realistic Hamiltonians and dynamical matrices describing their electronic and vibrational structure in real space. These parameters are then used to compute the thermoelectric transport properties using the Kubo formalism, the Boltzmann transport equation, the Landauer formalism, and the Chebyshev polynomial Green's function method that allows for an exact treatment of disorder. We investigate the electronic transport properties and thermoelectric performances of two promising materials for high-temperature power generation, strontium titanate and rutile titanium dioxide. Comparison of our predictions with a wealth of experimental data yields a very good agreement. We show that the increase of the Seebeck coefficient observed in strontium titanate superlayers, until now attributed to quantum confinement effects, is in fact well explained assuming delocalized electrons. The general effects of resonant states on electronic transport are explored in a model study, showing a sixfold increase of the thermoelectric performances. The particular case of strontium titanate is then examined, and localization effects are shown to destroy the performances if Vanadium atoms are introduced as resonant impurities. The influence of defects in two-dimensional materials is investigated. Contrary to adatoms, substitutions in transition metal dichalcogenides are shown to localize the charge carriers. We study the effect of vacancies on phonon transport in graphene, and determine the phonon-vacancy scattering rate. Comparison with thermal conductivity data for irradiated and finite-size graphene samples yields a very good agreement between theory and experiments
Santana-Bonilla, Alejandro. "Density functional theory and model-based studies of charge transfer and molecular self-organization on surfaces:". Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-222478.
Texto completoTeichert, Fabian, Andreas Zienert, Jörg Schuster y Michael Schreiber. "Electronic transport through defective semiconducting carbon nanotubes". IOP Publishing Ltd, 2018. https://monarch.qucosa.de/id/qucosa%3A32462.
Texto completoTeichert, Fabian. "Elektronischer Transport in defektbehafteten quasi-eindimensionalen Systemen am Beispiel von Kohlenstoffnanoröhrchen". Master's thesis, Universitätsbibliothek Chemnitz, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-139650.
Texto completoPramanik, Saurav. "Complex Network-Function-Loci For Localization Of Discrete Change In Transformer Windings". Thesis, 2010. http://etd.iisc.ernet.in/handle/2005/1327.
Texto completoLibros sobre el tema "Electron Localization Function"
Helena, Knotkova, Cruciani Ricardo y Merrick Joav 1950-, eds. Pain: Brain stimulation in the treatment of pain. Hauppauge, N.Y: Nova Science Publishers, 2009.
Buscar texto completoPain: Brain stimulation in the treatment of pain. New York: Nova Science Publishers, 2010.
Buscar texto completoBrain stimulation in psychiatry: ECT, DBS, TMS, and other modalities. Cambridge: Cambridge University Press, 2012.
Buscar texto completoShils, Jay L., Sepehr Sani, Ryan Kochanski, Mena Kerolus y Jeffrey E. Arle. Recording Techniques Related to Deep Brain Stimulation for Movement Disorders and Responsive Stimulation for Epilepsy. Editado por Donald L. Schomer y Fernando H. Lopes da Silva. Oxford University Press, 2017. http://dx.doi.org/10.1093/med/9780190228484.003.0038.
Texto completoMichel, Christoph M. y Bin He. EEG Mapping and Source Imaging. Editado por Donald L. Schomer y Fernando H. Lopes da Silva. Oxford University Press, 2017. http://dx.doi.org/10.1093/med/9780190228484.003.0045.
Texto completoCapítulos de libros sobre el tema "Electron Localization Function"
Putz, Mihai V. "Electron Localization Function". En New Frontiers in Nanochemistry, 133–42. Includes bibliographical references and indexes. | Contents: Volume 1. Structural nanochemistry – Volume 2. Topological nanochemistry – Volume 3. Sustainable nanochemistry.: Apple Academic Press, 2020. http://dx.doi.org/10.1201/9780429022937-14.
Texto completoBeaudet, A., E. Hamel, K. Leonard, M. Vial, E. Moyse, P. Kitabgi, J. P. Vincent y W. Rostène. "Autoradiographic Localization of Brain Peptide Receptors at the Electron Microscopic Level". En Neurotransmitters and Cortical Function, 547–63. Boston, MA: Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0925-3_35.
Texto completoThiry, Marc y Lydia Thiry-Blaise. "Electron Microscope Localization of Ribosomal RNA and DNA after in Situ Hybridization". En Nuclear Structure and Function, 173–76. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4613-0667-2_36.
Texto completoContreras-García, Julia, Miriam Marqués, Bernard Silvi y José M. Recio. "Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach". En Modern Charge-Density Analysis, 625–58. Dordrecht: Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-90-481-3836-4_18.
Texto completoMarino, Tiziana, Maria C. Michelini, Nino Russo, Emilia Sicilia y Marirosa Toscano. "The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study". En Vincenzo Barone, 53–65. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-34462-6_7.
Texto completo"An Introduction to the Electron Localization Function". En Chemical Reactivity Theory, 299–310. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442-24.
Texto completoFuentealba, P., D. Guerra y A. Savin. "An Introduction to the Electron Localization Function". En Chemical Reactivity Theory. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442.ch20.
Texto completo"Using the Electron Localization Function to Measure Aromaticity". En Aromaticity and Metal Clusters, 117–24. CRC Press, 2010. http://dx.doi.org/10.1201/ebk1439813348-10.
Texto completoFuentealba, Patricio, E. Chamorro y Juan C. Santos. "Chapter 5 Understanding and using the electron localization function". En Theoretical and Computational Chemistry, 57–85. Elsevier, 2007. http://dx.doi.org/10.1016/s1380-7323(07)80006-9.
Texto completoMeis, Constantin. "Quantized Field of Single Photons". En Single Photon Manipulation. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.88378.
Texto completoActas de conferencias sobre el tema "Electron Localization Function"
Noordam, L. D., A. ten Wolde, H. G. Muller, A. Lagendijk y H. B. van Linden van den Heuvell. "Chirped Atomic Electron Wave Packets". En International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1990. http://dx.doi.org/10.1364/up.1990.wc1.
Texto completoChang, Chung-Huan, Pei-Ning Hsu, Yu-Min Chung, Nan-Tzu Lian, Ta-Hone Yang, Kuang-Chao Chen y Chih-Yuan Lu. "Word Line Defect Localization Methods in 2D NAND Flash". En ISTFA 2020. ASM International, 2020. http://dx.doi.org/10.31399/asm.cp.istfa2020p0042.
Texto completoBrand, Sebastian, Michael Kögel, Christian Grosse, Frank Altmann, Brian Lai, Qingqing Wang, James Vickers, David Tien, Bernice Zee y Qiu Wen. "Advanced 3D Localization in Lock-in Thermography Based on the Analysis of the TRTR (Time-Resolved Thermal Response) Received Upon Arbitrary Waveform Stimulation". En ISTFA 2019. ASM International, 2019. http://dx.doi.org/10.31399/asm.cp.istfa2019p0001.
Texto completoSrebro, Richard. "Cortical activity localized by the Laplacian of the evoked potential field on the scalp". En Noninvasive Assessment of Visual Function. Washington, D.C.: Optica Publishing Group, 1985. http://dx.doi.org/10.1364/navf.1985.wb1.
Texto completoNiu, Hui. "First-Principle Investigation of Structural, Elastic, Electronic and Thermal Properties of Dysprosium Hafnate Oxides". En ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-87099.
Texto completoHao, Ma, Zhou Lin, Hu Hongmei y Wu Zhenyang. "A Novel Sound Localization Method Based on Head Related Transfer Function". En 2007 8th International Conference on Electronic Measurement and Instruments. IEEE, 2007. http://dx.doi.org/10.1109/icemi.2007.4351175.
Texto completoOuyang, Keqing, Xixiong Wei, Xinyi Lin, Dan Yang, Na Mei y Tuobei Sun. "Fault Localization of Functional Failure by using Dynamic EMMI Analysis Technique". En 2022 23rd International Conference on Electronic Packaging Technology (ICEPT). IEEE, 2022. http://dx.doi.org/10.1109/icept56209.2022.9873274.
Texto completoWen, Fang. "AP1000 Operation Procedures System and Development". En 18th International Conference on Nuclear Engineering. ASMEDC, 2010. http://dx.doi.org/10.1115/icone18-29316.
Texto completoBreitenstein, O., J. P. Rakotoniaina, F. Altmann, J. Schulz y G. Linse. "Fault Localization and Functional Testing of ICs by Lock-in Thermography". En ISTFA 2002. ASM International, 2002. http://dx.doi.org/10.31399/asm.cp.istfa2002p0029.
Texto completoOhnishi, Masato, Yang Meng, Ken Suzuki y Hideo Miura. "Change in Spatial Distribution of State Densities of Carbon Nanotubes Under Anisotropic Strain Field". En ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-39470.
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