Littérature scientifique sur le sujet « Electron Localization Function »
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Articles de revues sur le sujet "Electron Localization Function"
Savin, Andreas, Reinhard Nesper, Steffen Wengert et Thomas F. Fässler. « ELF : The Electron Localization Function ». Angewandte Chemie International Edition in English 36, no 17 (17 septembre 1997) : 1808–32. http://dx.doi.org/10.1002/anie.199718081.
Texte intégralNalewajski, Roman F., Andreas M. Köster et Sigfrido Escalante. « Electron Localization Function as Information Measure ». Journal of Physical Chemistry A 109, no 44 (novembre 2005) : 10038–43. http://dx.doi.org/10.1021/jp053184i.
Texte intégralPilmé, Julien. « Electron localization function from density components ». Journal of Computational Chemistry 38, no 4 (17 novembre 2016) : 204–10. http://dx.doi.org/10.1002/jcc.24672.
Texte intégralTsirelson, Vladimir, et Adam Stash. « Determination of the electron localization function from electron density ». Chemical Physics Letters 351, no 1-2 (janvier 2002) : 142–48. http://dx.doi.org/10.1016/s0009-2614(01)01361-6.
Texte intégralMatito, Eduard, Bernard Silvi, Miquel Duran et Miquel Solà. « Electron localization function at the correlated level ». Journal of Chemical Physics 125, no 2 (14 juillet 2006) : 024301. http://dx.doi.org/10.1063/1.2210473.
Texte intégralKrokidis, Xénophon, Nigel W. Moriarty, William A. Lester, Jr et Michael Frenklach. « Propargyl radical : an electron localization function study ». Chemical Physics Letters 314, no 5-6 (décembre 1999) : 534–42. http://dx.doi.org/10.1016/s0009-2614(99)00880-5.
Texte intégralKohout, Miroslav, Frank Richard Wagner et Yuri Grin. « Electron localization function for transition-metal compounds ». Theoretical Chemistry Accounts : Theory, Computation, and Modeling (Theoretica Chimica Acta) 108, no 3 (1 octobre 2002) : 150–56. http://dx.doi.org/10.1007/s00214-002-0370-x.
Texte intégralSAVIN, A., R. NESPER, S. WENGERT et T. F. FAESSLER. « ChemInform Abstract : ELF : The Electron Localization Function ». ChemInform 28, no 48 (2 août 2010) : no. http://dx.doi.org/10.1002/chin.199748342.
Texte intégralShukla, Padma Kant, et Bengt Eliasson. « Localization of intense electromagnetic waves in plasmas ». Philosophical Transactions of the Royal Society A : Mathematical, Physical and Engineering Sciences 366, no 1871 (24 janvier 2008) : 1757–69. http://dx.doi.org/10.1098/rsta.2007.2184.
Texte intégralMaurya, V., et K. B. Joshi. « Electron Localization Function and Compton Profiles of Cu2O ». Journal of Physical Chemistry A 123, no 10 (4 mars 2019) : 1999–2007. http://dx.doi.org/10.1021/acs.jpca.8b12102.
Texte intégralThèses sur le sujet "Electron Localization Function"
Burnus, Tobias. « Time-dependent electron localization function ». Berlin : T. Burnus, 2004. http://deposit.d-nb.de/cgi-bin/dokserv?idn=98587676X.
Texte intégralDe, 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.
Texte intégralMbouombouo, Ndassa Ibrahim. « Compréhension de mécanisme réactionnel à l'aide de la méthode ELF (Electron Localization Function) ». Paris 6, 2010. http://www.theses.fr/2010PA066213.
Texte intégralBurt, 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.
Texte intégralPh. D.
El, Khatib Muammar. « Characterization of metallic and insulating properties of low-dimensional systems ». Thesis, Toulouse 3, 2015. http://www.theses.fr/2015TOU30198/document.
Texte intégralI 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.
Texte intégralOver 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.
Texte intégralTeichert, Fabian, Andreas Zienert, Jörg Schuster et Michael Schreiber. « Electronic transport through defective semiconducting carbon nanotubes ». IOP Publishing Ltd, 2018. https://monarch.qucosa.de/id/qucosa%3A32462.
Texte intégralTeichert, 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.
Texte intégralPramanik, Saurav. « Complex Network-Function-Loci For Localization Of Discrete Change In Transformer Windings ». Thesis, 2010. http://etd.iisc.ernet.in/handle/2005/1327.
Texte intégralLivres sur le sujet "Electron Localization Function"
Helena, Knotkova, Cruciani Ricardo et Merrick Joav 1950-, dir. Pain : Brain stimulation in the treatment of pain. Hauppauge, N.Y : Nova Science Publishers, 2009.
Trouver le texte intégralPain : Brain stimulation in the treatment of pain. New York : Nova Science Publishers, 2010.
Trouver le texte intégralBrain stimulation in psychiatry : ECT, DBS, TMS, and other modalities. Cambridge : Cambridge University Press, 2012.
Trouver le texte intégralShils, Jay L., Sepehr Sani, Ryan Kochanski, Mena Kerolus et Jeffrey E. Arle. Recording Techniques Related to Deep Brain Stimulation for Movement Disorders and Responsive Stimulation for Epilepsy. Sous la direction de Donald L. Schomer et Fernando H. Lopes da Silva. Oxford University Press, 2017. http://dx.doi.org/10.1093/med/9780190228484.003.0038.
Texte intégralMichel, Christoph M., et Bin He. EEG Mapping and Source Imaging. Sous la direction de Donald L. Schomer et Fernando H. Lopes da Silva. Oxford University Press, 2017. http://dx.doi.org/10.1093/med/9780190228484.003.0045.
Texte intégralChapitres de livres sur le sujet "Electron Localization Function"
Putz, Mihai V. « Electron Localization Function ». Dans 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.
Texte intégralBeaudet, A., E. Hamel, K. Leonard, M. Vial, E. Moyse, P. Kitabgi, J. P. Vincent et W. Rostène. « Autoradiographic Localization of Brain Peptide Receptors at the Electron Microscopic Level ». Dans Neurotransmitters and Cortical Function, 547–63. Boston, MA : Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0925-3_35.
Texte intégralThiry, Marc, et Lydia Thiry-Blaise. « Electron Microscope Localization of Ribosomal RNA and DNA after in Situ Hybridization ». Dans Nuclear Structure and Function, 173–76. Boston, MA : Springer US, 1990. http://dx.doi.org/10.1007/978-1-4613-0667-2_36.
Texte intégralContreras-García, Julia, Miriam Marqués, Bernard Silvi et José M. Recio. « Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach ». Dans Modern Charge-Density Analysis, 625–58. Dordrecht : Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-90-481-3836-4_18.
Texte intégralMarino, Tiziana, Maria C. Michelini, Nino Russo, Emilia Sicilia et Marirosa Toscano. « The nature of the C–As bonds in arsaalkynes : an atoms in molecules and electron localization function study ». Dans Vincenzo Barone, 53–65. Berlin, Heidelberg : Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-34462-6_7.
Texte intégral« An Introduction to the Electron Localization Function ». Dans Chemical Reactivity Theory, 299–310. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442-24.
Texte intégralFuentealba, P., D. Guerra et A. Savin. « An Introduction to the Electron Localization Function ». Dans Chemical Reactivity Theory. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442.ch20.
Texte intégral« Using the Electron Localization Function to Measure Aromaticity ». Dans Aromaticity and Metal Clusters, 117–24. CRC Press, 2010. http://dx.doi.org/10.1201/ebk1439813348-10.
Texte intégralFuentealba, Patricio, E. Chamorro et Juan C. Santos. « Chapter 5 Understanding and using the electron localization function ». Dans Theoretical and Computational Chemistry, 57–85. Elsevier, 2007. http://dx.doi.org/10.1016/s1380-7323(07)80006-9.
Texte intégralMeis, Constantin. « Quantized Field of Single Photons ». Dans Single Photon Manipulation. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.88378.
Texte intégralActes de conférences sur le sujet "Electron Localization Function"
Noordam, L. D., A. ten Wolde, H. G. Muller, A. Lagendijk et H. B. van Linden van den Heuvell. « Chirped Atomic Electron Wave Packets ». Dans International Conference on Ultrafast Phenomena. Washington, D.C. : Optica Publishing Group, 1990. http://dx.doi.org/10.1364/up.1990.wc1.
Texte intégralChang, Chung-Huan, Pei-Ning Hsu, Yu-Min Chung, Nan-Tzu Lian, Ta-Hone Yang, Kuang-Chao Chen et Chih-Yuan Lu. « Word Line Defect Localization Methods in 2D NAND Flash ». Dans ISTFA 2020. ASM International, 2020. http://dx.doi.org/10.31399/asm.cp.istfa2020p0042.
Texte intégralBrand, Sebastian, Michael Kögel, Christian Grosse, Frank Altmann, Brian Lai, Qingqing Wang, James Vickers, David Tien, Bernice Zee et 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 ». Dans ISTFA 2019. ASM International, 2019. http://dx.doi.org/10.31399/asm.cp.istfa2019p0001.
Texte intégralSrebro, Richard. « Cortical activity localized by the Laplacian of the evoked potential field on the scalp ». Dans Noninvasive Assessment of Visual Function. Washington, D.C. : Optica Publishing Group, 1985. http://dx.doi.org/10.1364/navf.1985.wb1.
Texte intégralNiu, Hui. « First-Principle Investigation of Structural, Elastic, Electronic and Thermal Properties of Dysprosium Hafnate Oxides ». Dans ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-87099.
Texte intégralHao, Ma, Zhou Lin, Hu Hongmei et Wu Zhenyang. « A Novel Sound Localization Method Based on Head Related Transfer Function ». Dans 2007 8th International Conference on Electronic Measurement and Instruments. IEEE, 2007. http://dx.doi.org/10.1109/icemi.2007.4351175.
Texte intégralOuyang, Keqing, Xixiong Wei, Xinyi Lin, Dan Yang, Na Mei et Tuobei Sun. « Fault Localization of Functional Failure by using Dynamic EMMI Analysis Technique ». Dans 2022 23rd International Conference on Electronic Packaging Technology (ICEPT). IEEE, 2022. http://dx.doi.org/10.1109/icept56209.2022.9873274.
Texte intégralWen, Fang. « AP1000 Operation Procedures System and Development ». Dans 18th International Conference on Nuclear Engineering. ASMEDC, 2010. http://dx.doi.org/10.1115/icone18-29316.
Texte intégralBreitenstein, O., J. P. Rakotoniaina, F. Altmann, J. Schulz et G. Linse. « Fault Localization and Functional Testing of ICs by Lock-in Thermography ». Dans ISTFA 2002. ASM International, 2002. http://dx.doi.org/10.31399/asm.cp.istfa2002p0029.
Texte intégralOhnishi, Masato, Yang Meng, Ken Suzuki et Hideo Miura. « Change in Spatial Distribution of State Densities of Carbon Nanotubes Under Anisotropic Strain Field ». Dans 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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