Literatura científica selecionada sobre o tema "Non-adiabatic state transfer"
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Artigos de revistas sobre o assunto "Non-adiabatic state transfer"
Dommett, Michael, e Rachel Crespo-Otero. "Excited state proton transfer in 2′-hydroxychalcone derivatives". Physical Chemistry Chemical Physics 19, n.º 3 (2017): 2409–16. http://dx.doi.org/10.1039/c6cp07541j.
Texto completo da fonteZHEN, YIN. "DYNAMIC THEORY OF ELECTRON TRANSFER PROCESS". Modern Physics Letters B 02, n.º 05 (junho de 1988): 743–52. http://dx.doi.org/10.1142/s0217984988000448.
Texto completo da fonteReimers, Jeffrey R., e Noel S. Hush. "The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer". Russian Journal of Electrochemistry 53, n.º 9 (setembro de 2017): 1042–53. http://dx.doi.org/10.1134/s1023193517090105.
Texto completo da fonteFewell, M. P., B. W. Shore e K. Bergmann. "Coherent Population Transfer among Three States: Full Algebraic Solutions and the Relevance of Non Adiabatic Processes to Transfer by Delayed Pulses". Australian Journal of Physics 50, n.º 2 (1997): 281. http://dx.doi.org/10.1071/p96071.
Texto completo da fonteChen, Wen-Kai, Ganglong Cui e Xiang-Yang Liu. "Solvent effects on excited-state relaxation dynamics of paddle-wheel BODIPY-Hexaoxatriphenylene conjugates: Insights from non-adiabatic dynamics simulations". Chinese Journal of Chemical Physics 35, n.º 1 (fevereiro de 2022): 117–28. http://dx.doi.org/10.1063/1674-0068/cjcp2110214.
Texto completo da fonteCina, Jeffrey A. "Dynamics of an excitation-transfer trimer: Interference, coherence, Berry’s phase development, and vibrational control of non-adiabaticity". Journal of Chemical Physics 158, n.º 12 (28 de março de 2023): 124307. http://dx.doi.org/10.1063/5.0139174.
Texto completo da fonteYan, B. H., Han Yang Gu, Y. H. Yang e L. Yu. "CFD Analysis of Turbulent Flow in Typical Rod Bundles in Rolling Motion". Applied Mechanics and Materials 29-32 (agosto de 2010): 716–24. http://dx.doi.org/10.4028/www.scientific.net/amm.29-32.716.
Texto completo da fonteLane-Serff, G. F., e S. D. Sandbach. "Emptying non-adiabatic filling boxes: the effects of heat transfers on the fluid dynamics of natural ventilation". Journal of Fluid Mechanics 701 (23 de maio de 2012): 386–406. http://dx.doi.org/10.1017/jfm.2012.164.
Texto completo da fonteSchumer, A., Y. G. N. Liu, J. Leshin, L. Ding, Y. Alahmadi, A. U. Hassan, H. Nasari et al. "Topological modes in a laser cavity through exceptional state transfer". Science 375, n.º 6583 (25 de fevereiro de 2022): 884–88. http://dx.doi.org/10.1126/science.abl6571.
Texto completo da fonteFernandez-Alberti, Sebastian, Dmitry V. Makhov, Sergei Tretiak e Dmitrii V. Shalashilin. "Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach". Physical Chemistry Chemical Physics 18, n.º 15 (2016): 10028–40. http://dx.doi.org/10.1039/c5cp07332d.
Texto completo da fonteTeses / dissertações sobre o assunto "Non-adiabatic state transfer"
Ortiz, Sánchez Juan Manuel. "Excited state intramolecular proton transfer reactions coupled with non adiabatic processes: electronic structure and quantum dynamical approaches". Doctoral thesis, Universitat Autònoma de Barcelona, 2009. http://hdl.handle.net/10803/3311.
Texto completo da fonteLes tècniques més modernes de cinètica química disponibles avui dia, permeten la monitorització dels processos ESIPT fins l'escala de temps del femtosegond. Tot i això, els resultats experimentals acostumen a ser difícils d'interpretar, especialment quan es veuen involucrats processos competitius. Aquests processos addicionals suposen un desafiament extra en l'estudi d'aquestes reaccions. En aquest sentit, la química teòrica i computacional representa una molt versàtil eina de treball, donat l'absolut control que els investigadors poden imposar a sistemes modelitzats aïllats.
Els sistemes moleculars recollits en la present tesi representen exemples directes dels diferents ordres de complexitat que l'estudi teòric (des del punt de vista del càlcul electrònic i dinàmic) del processos ESIPT poden representar: des de la comprensió del aspectes fonamentals del procés, fins a la necessitat d'adoptar estratègies teòriques eficients per tractar la presència de processos no adiabàtics.
Hydrogen Bonds are of universal importance in chemistry and biochemistry. The properties of hydrogen bonds in the electronic ground state have been investigated since long ago. Nevertheless, much less is known about the chemical reactions involving hydrogen bonds in excited electronic states. One of the most interesting reactions are the excited state intramolecular proton transfer (ESIPT) processes, as they play a crucial role in a plethora of photochemical reactions of chemical and biochemical relevance.
The most modern kinetic experimental techniques available today, allow the monitoring of ESIPT processes up to the order of the femtosecond. However, the experimental results are usually difficult to analyze, specially when competitive processes are involved. Those additional processes suppose an extra challenge in the study of this topic. In this sense, theoretical and computational chemistry represents a powerful tool of interpretation, given the absolute control that researchers can impose on modelized isolated systems.
The molecular systems collected in the present thesis represent direct examples of the different orders of complexity that the theoretical study (both from the electronic and dynamical points of view) of ESIPT can represent: from the comprehension of the essentials of the process, to the need of adoption of efficient theoretical strategies to treat the presence of non adiabatic processes.
Morrison, Adrian Franklin. "An Efficient Method for Computing Excited State Properties of Extended Molecular Aggregates Based on an Ab-Initio Exciton Model". The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1509730158943602.
Texto completo da fonteKiorpelidis, Ioannis-Markos. "Wave phenomena in one-dimensional space or time varying media". Electronic Thesis or Diss., Le Mans, 2023. https://cyberdoc-int.univ-lemans.fr/Theses/2023/2023LEMA1032.pdf.
Texto completo da fonteThe interaction of waves with media possessing spatial or/and temporal fluctuations leads tointeresting phenomenology. Within this framework, in the present thesis four wave phenomena arestudied: two occurring in spatially-varying media and two in time-varying media. We begin byexploring wave scattering by a finite spatially-periodic setup that is subject to perturbation. Ourfocus is on perfect transmission resonances (PTRs) and we develop a method for preserving themunder asymmetric perturbations. The performed analysis reveals a pairwise connection betweenPTRs of a spatially-periodic scattering setup with mirror symmetric cells. In the same contextof spatially varying media, we compute the localization length of the topological edge modes thatare supported in a mechanical mass-spring chain possessing random fluctuations of its stiffnessparameters. In the presence of strong chiral disorder the localization length diverges, implying atopological phase transition that is induced purely by disorder. As a next step we consider thecase where the couplings of the mechanical mass-spring chain vary with time in a deterministicway. Then this time-varying system can serve as a platform for transferring a topological edgemode. Going beyond the adiabatic limit, we design a protocol for the time-varying couplingsthat results in a fast and robust transfer and even more leads to amplification of the transferrededge mode. To shed light into the phenomenon of amplification in a time-varying platform, weexplore the propagation of a wave in a medium with time-periodic refractive index and with wavedynamics governed by the Mathieu equation. The wave exhibits transient amplification due to thenon normal nature of the propagator matrix and we provide numerical evidence that the globalamplifying features are provided merely by the monodromy matrix
Ho, Emmeline. "Vers un modèle vibronique innovant pour les hydrocarbures conjugués". Thesis, Montpellier, 2018. http://www.theses.fr/2018MONTS087/document.
Texto completo da fonteThe present work is focused on the rationalization of the excitation transfer mechanism in polyphenylene ethynylenes (PPEs). A static study was performed using TDDFT, allowing to confirm both the localization of the excited states of meta-PPEs on para building blocks and the hierarchy in the interactions governing the photochemical properties of PPEs. Conical intersections were identified, along with few components of their branching spaces. Studying those supported the assumption of an energy transfer proceeding through internal conversion between excited states localized on different building blocks.In addition, we proposed a multiscale vibronic model for the energy of the eletronic states. In particular, we expressed the energies of the frontier orbitals of PPEs in terms of the energies of the frontier orbitals of benzene and acetylene, using an effective Hückel-type Hamiltonian. Perfoming different optimizations, we achieved to propose an expression for the energy of the electronic transition in terms of a reduced number of local nuclear coordinates
Posenitskiy, Evgeny. "Dynamique moléculaire non-adiabatique des complexes de type PAH". Thesis, Toulouse 3, 2020. http://www.theses.fr/2020TOU30080.
Texto completo da fontePolycyclic Aromatic Hydrocarbons (PAHs) have been proposed as main carriers of diffuse interstellar bands that are observed in the interstellar medium. This has motivated an extensive study of their photophysical and photochemical response to UV irradiation. Underlying competing mechanisms drive the evolution of gas in the interstellar medium. The main objective of this thesis is to describe and to get theoretical insight in the energy relaxation mechanisms in large PAH molecules via extensive non-adiabatic molecular dynamics simulations coupled to the linear response Time-Dependent Density Functional based Tight Binding (TD-DFTB) approach of the excited states. Prerequisite substantial development was made in the DFTB deMon-Nano package (http://demon-nano.ups-tlse.fr), firstly with the implementation of analytical gradients of potential energy surfaces (PESs) and of non-adiabatic couplings within the TD-DFTB scheme. Next, the Tully's fewest-switches trajectory surface hopping (FSSH) algorithm has been adapted and coupled to the TD-DFTB scheme in order to take into account non-adiabatic transitions. After detailed methodological considerations and comparison with higher-level electronic structure methods, the first full-scale application is dedicated to non-adiabatic molecular dynamics of linearly cata-condensed PAHs. Electronic relaxation from the brightest excited state has been simulated for neutral polyacenes with 2 to 7 aromatic cycles. The results display a striking alternation in decay times of the brightest singlet state computed for polyacenes with up to 6 aromatic cycles, which is correlated with a qualitatively similar alternation of energy gaps between the brightest state and the state lying just below in energy. Next, the influence of geometry on relaxation has been investigated through the comparison of two isomers: armchair-edge chrysene versus zigzag-edge tetracene. After assessing the performance of DFTB parameter sets, the main focus is given to the analysis of the electronic relaxation from the brightest excited state, which is located around 270 nm for both isomers. The results show that the electronic population of the brightest excited state in chrysene decays an order-of-magnitude faster than that in tetracene. This is correlated with a significant difference in energy gaps between the brightest state and the state lying just below in energy, which is consistent with the previous conclusions for polyacenes. A last major development concerns the use of Machine Learning (ML) algorithms that have been proposed as a way to avoid most of the computationally-demanding electronic structure calculations. It aims to assess the performance of neural networks algorithms applied to excited-state dynamics. Electronic relaxation in neutral phenanthrene has been chosen as a test case due to the diversity of available experimental results. Several neural networks have been trained with different parameters and their respective accuracy and efficiency analyzed. In addition, approximate trajectory surface hopping schemes have been interfaced to ML-based PESs and gradients, resulting in non-adiabatic dynamics simulations at a negligible cost. Various simplified hopping approaches have been compared with FSSH. Overall, ML is found to be a highly promising tool for nanosecond-long molecular dynamics in excited states. This PhD research opens new avenues to investigate theoretical photophysics of large molecular complexes. Last but not least, the theoretical tools developed and implemented in deMon-Nano in a modular way can be further combined with other advanced (such as Configuration Interaction) DFTB techniques better adapted to charge-transfer states
Capítulos de livros sobre o assunto "Non-adiabatic state transfer"
Carrington, Gerald. "The second law". In Basic Thermodynamics, 102–29. Oxford University PressOxford, 1994. http://dx.doi.org/10.1093/oso/9780198517481.003.0006.
Texto completo da fonteNOURTIER, ALAIN. "BOUND STATES, RESONANCES AND THEORY OF NON-ADIABATIC CHARGE TRANSFER". In Electronic Processes at Solid Surfaces, 85–106. WORLD SCIENTIFIC, 1996. http://dx.doi.org/10.1142/9789812831552_0004.
Texto completo da fonte"More complex systems". In The Quantum Classical Theory, editado por Gert D. Billing. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195146196.003.0009.
Texto completo da fonteTrabalhos de conferências sobre o assunto "Non-adiabatic state transfer"
O’Dowd, Devin, Qiang Zhang, Phil Ligrani, Li He e Stefan Friedrichs. "Comparison of Heat Transfer Measurement Techniques on a Transonic Turbine Blade Tip". In ASME Turbo Expo 2009: Power for Land, Sea, and Air. ASMEDC, 2009. http://dx.doi.org/10.1115/gt2009-59376.
Texto completo da fonteSpeetjens, M. F. M. "Chaotic Mixing: A Sure Way for Optimal Thermal Conditions?" In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-22797.
Texto completo da fonteAbuaf, N., R. Bunker e C. P. Lee. "Heat Transfer and Film Cooling Effectiveness in a Linear Airfoil Cascade". In ASME 1995 International Gas Turbine and Aeroengine Congress and Exposition. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/95-gt-003.
Texto completo da fonteOkada, Tadashi, Shinya Nishikawa, Kenji Kanaji e Noboru Mataga. "Dynamics of Intramolecular Electron Transfer in Polar Solvents". In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1990. http://dx.doi.org/10.1364/up.1990.thb5.
Texto completo da fonteDing, Shuiting, Hang Yu, Tian Qiu e Chuankai Liu. "Modeling of the Cavity Response to Rapid Transient Considering the Effect of Heat Transfer". In ASME Turbo Expo 2018: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/gt2018-75264.
Texto completo da fonteVan Treuren, Kenneth W., Zoulan Wang, Peter Ireland, Terry V. Jones e S. T. Kohler. "The Role of the Impingement Plate in Array Heat Transfer". In ASME 1996 International Gas Turbine and Aeroengine Congress and Exhibition. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/96-gt-162.
Texto completo da fonteLavagnoli, S., C. De Maesschalck e G. Paniagua. "Analysis of the Heat Transfer Driving Parameters in Tight Rotor Blade Tip Clearances". In ASME Turbo Expo 2014: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/gt2014-25291.
Texto completo da fonteSpeetjens, M. F. M. "The Effect of Chaotic Mixing on Heat Transfer in Continuous Thermal Processes at Low Peclet Numbers". In ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASMEDC, 2010. http://dx.doi.org/10.1115/fedsm-icnmm2010-30797.
Texto completo da fonteOumechouk, Hicham T., e Mohand A. Ait-Ali. "A Steady State, Adiabatic Compression and One-Dimensional Generalized Flow Analysis of a Natural Gas Pipeline Using Soave-Redlich-Kwong Equation of State". In ASME 2013 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/fedsm2013-16460.
Texto completo da fonteAtkins, N. R., R. W. Ainsworth e N. W. Harvey. "Aerodynamic Performance Measurement in a Fully Scaled Transient Turbine Test Facility". In ASME Turbo Expo 2007: Power for Land, Sea, and Air. ASMEDC, 2007. http://dx.doi.org/10.1115/gt2007-27142.
Texto completo da fonteRelatórios de organizações sobre o assunto "Non-adiabatic state transfer"
Olsen, Daniel, e Azer Yalin. L52360 NOx Reduction Through Improved Precombustion Chamber Design. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), dezembro de 2018. http://dx.doi.org/10.55274/r0011536.
Texto completo da fonteJohra, Hicham. Performance overview of caloric heat pumps: magnetocaloric, elastocaloric, electrocaloric and barocaloric systems. Department of the Built Environment, Aalborg University, janeiro de 2022. http://dx.doi.org/10.54337/aau467469997.
Texto completo da fonte