Littérature scientifique sur le sujet « Molecular Energy - Dynamical Correlation »
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Articles de revues sur le sujet "Molecular Energy - Dynamical Correlation"
Feng, Hai-Ran, Xiang-Jia Meng, Peng Li et Yu-Jun Zheng. « Dynamical correlation between quantum entanglement and intramolecular energy in molecular vibrations : An algebraic approach ». Chinese Physics B 23, no 7 (juillet 2014) : 073301. http://dx.doi.org/10.1088/1674-1056/23/7/073301.
Texte intégralHWA, RUDOLPH C. « GEOMETRICAL AND DYNAMICAL MULTIPLICITY FLUCTUATIONS IN HIGH-ENERGY NUCLEAR COLLISIONS ». International Journal of Modern Physics A 04, no 02 (janvier 1989) : 481–92. http://dx.doi.org/10.1142/s0217751x89000248.
Texte intégralMAKRI, NANCY, AKIRA NAKAYAMA et NICHOLAS J. WRIGHT. « FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDS ». Journal of Theoretical and Computational Chemistry 03, no 03 (septembre 2004) : 391–417. http://dx.doi.org/10.1142/s0219633604001112.
Texte intégralPAPA, M., et G. GIULIANI. « DYNAMICAL CORRELATIONS AND THE SYMMETRY INTERACTION ». International Journal of Modern Physics E 17, no 10 (novembre 2008) : 2320–25. http://dx.doi.org/10.1142/s0218301308011549.
Texte intégralYuan, Qiang, et Xi-Wen Hou. « Entropy, energy, and entanglement of localized states in bent triatomic molecules ». International Journal of Modern Physics B 31, no 12 (10 mai 2017) : 1750088. http://dx.doi.org/10.1142/s0217979217500886.
Texte intégralFinn, Molly K., Remy Indebetouw, Kelsey E. Johnson, Allison H. Costa, C. H. Rosie Chen, Akiko Kawamura, Toshikazu Onishi et al. « Structural and Dynamical Analysis of the Quiescent Molecular Ridge in the Large Magellanic Cloud ». Astronomical Journal 164, no 2 (21 juillet 2022) : 64. http://dx.doi.org/10.3847/1538-3881/ac7aa1.
Texte intégralBonačič-Koutecký, Vlasta, Detlef Reichardt, Jiří Pittner, Piercarlo Fantucci et Jaroslav Koutecký. « Ab initio Molecular Dynamics for Determination of Structures of Alkali Metal Clusters and Their Temperatures Behavior ; An Example of Li9+ ». Collection of Czechoslovak Chemical Communications 63, no 9 (1998) : 1431–46. http://dx.doi.org/10.1135/cccc19981431.
Texte intégralKiselev, S. M. « Azimuthal multiparticle correlations in high-energy heavy-ion collisions in the molecular-dynamical model ». Physics Letters B 216, no 3-4 (janvier 1989) : 262–66. http://dx.doi.org/10.1016/0370-2693(89)91112-x.
Texte intégralComes, F. J. « Vector Correlations in Molecular Photofragmentations ». Laser Chemistry 11, no 3-4 (1 janvier 1991) : 151–56. http://dx.doi.org/10.1155/lc.11.151.
Texte intégralZHANG, JINGBO, QICHUN FENG, LEI HUO et WEINING ZHANG. « TWO-PARTICLE CORRELATION IN HEAVY-ION COLLISIONS AT CSR ENERGY ». International Journal of Modern Physics E 16, no 07n08 (août 2007) : 2200–2204. http://dx.doi.org/10.1142/s0218301307007684.
Texte intégralThèses sur le sujet "Molecular Energy - Dynamical Correlation"
Martins, Marcio Marques. « Influência de parâmetros moleculares em funções de correlação temporal na dinâmica de solvatação mecânica ». reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2004. http://hdl.handle.net/10183/6896.
Texte intégralIn the present work, we describe our results concerning our molecular dynamics investigation of the mechanical solvation dynamics within the linear response regime in model systems composed by liquid argon with a monoatomic or diatomic solute. The effect of molecular parameters (size, polarizability) and density has been elucidated for various solvation models. Time Correlation Functions for the solvation energy were calculated and separated into n-body (n = 2; 3) contributions distinguishing repulsive and attractive interactions in both liquid systems. In addition, we computed second time derivatives of these functions in order to describe translational, rotational, and roto-translational portions in the solutions containing the diatomics. We found that collective time correlation functions are well described by binary correlations at low liquid densities and, at high densities, ternary correlations become more important producing faster decaying collective time correlation functions due to partial cancellation effects. The repulsive and attractive time correlation functions exhibit a dynamic behavior that is independent on the solvation model due to linear scaling factors that only affect the absolute amplitudes of these functions. In general, the systems involving a rotational degree of freedom furnish smaller correlation times for the collective solvation dynamics, but stronger correlated two-body and three-body terms. Finally, this study shows that the solvation dynamics for the solution containing the diatomics relaxes predominatly by binary translational mechanisms when solvation models involving changes only in the polarizability parameter are considered. Binary attractive rotational mechanism become important in models with changes in the bond length.
Park, Chanbum. « Structure, dynamics and phase behavior of concentrated electrolytes for applications in energy storage devices ». Doctoral thesis, Humboldt-Universität zu Berlin, 2021. http://dx.doi.org/10.18452/22389.
Texte intégralElectrolytes can be found in numerous applications in daily life as well as in scientific research. The increases in demand for energy-storage systems, such as fuel cells, supercapacitors and batteries in which liquid electrolyte properties are critical for optimal function, draw critical attention to the physical and chemical properties of electrolytes. Those energy-storage devices contain intermediate or highly concentrated electrolytes where established theories, like the Debye-Hückel (DH) theory, are not applicable. Despite the efforts to describe the physical properties of intermediate or highly concentrated electrolytes, theoretical atomistic-level studies are still lacking. This thesis is devoted to critically investigate the transport/structural properties and a phase behavior of concentrated liquid electrolytes and their application in energy-storage devices, using statistical mechanics and atomistic molecular dynamics (MD) simulations. Firstly, we investigate the structure-property relationship in concentrated electrolyte solutions in next-generation lithium-sulfur (Li/S) batteries. Secondly, phase separation may exist if the physio-chemical properties of liquid mixtures are very different. Recently, the coexistence phase of two aqueous solutions of different salts at high concentrations was found, called aqueous biphasic systems. We explore a wide range of compositions at room temperature for highly concentrated aqueous electrolytes solutions that consist of LiCl and LiTFSI. Lastly, charge screening is a fundamental phenomenon that governs the structure of liquid electrolytes in the bulk and at interfaces. From the DH theory, the screening length is expected to be extremely small in highly concentrated electrolytes. Yet, recent experiments show unexpectedly high screening lengths in those. This intriguing phenomenon has prompted a new set of theoretical works. We investigate the screening lengths for various electrolytes from low to high concentrations.
Voloshina, Elena, Denis Usvyat, Martin Schütz, Yuriy Dedkov et Beate Paulus. « On the physisorption of water on graphene : a CCSD(T) study ». Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-138776.
Texte intégralDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich
Voloshina, Elena, Denis Usvyat, Martin Schütz, Yuriy Dedkov et Beate Paulus. « On the physisorption of water on graphene : a CCSD(T) study ». Royal Society of Chemistry, 2011. https://tud.qucosa.de/id/qucosa%3A27779.
Texte intégralDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
Suba, Slaven L. « Molecular correlation energy, density functional and quantum field approaches ». Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/nq30394.pdf.
Texte intégralHagy, Matthew Canby. « Dynamical simulation of structured colloidal particles ». Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50328.
Texte intégralPounds, Andrew J. « A generalized discrete dynamical search method for locating minimum energy molecular geometries ». Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27144.
Texte intégralGordon, Sean Dennis Steven. « Two and three vector correlations in the rotationally inelastic scattering of state-selected NO(X) ». Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:ec0f133b-b2ef-482c-b90c-59fc313c8baa.
Texte intégralLott, Geoffrey Adam 1980. « Probing local conformation and dynamics of molecular complexes using phase-selective fluorescence correlation and coherence spectroscopy ». Thesis, University of Oregon, 2010. http://hdl.handle.net/1794/10914.
Texte intégralWhen two or more fluorescent chromophores are closely spaced in a macromolecular complex, dipolar coupling leads to delocalization of the excited states, forming excitons. The relative transition frequencies and magnitudes are sensitive to conformation, which can then be studied with optical spectroscopy. Non-invasive fluorescence spectroscopy techniques are useful tools for the study of dilute concentrations of such naturally fluorescent or fluorescently labeled biological systems. This dissertation presents two phase-selective fluorescence spectroscopy techniques for the study of dynamical processes in bio-molecular systems across a wide range of timescales. Polarization-modulated Fourier imaging correlation spectroscopy (PM-FICS) is a novel phase-selective fluorescence spectroscopy for simultaneous study of translational and conformational dynamics. We utilize modulated polarization and intensity gratings with phase-sensitive signal collection to monitor the collective fluctuations of an ensemble of fluorescent molecules. The translational and conformational dynamics can be separated and analyzed separately to generate 2D spectral densities and joint probability distributions. We present results of PM-FICS experiments on DsRed, a fluorescent protein complex. Detailed information on thermally driven dipole-coupled optical switching pathways is found, for which we propose a conformation transition mechanism. 2D phase-modulation electronic coherence spectroscopy is a third-order nonlinear spectroscopy that uses collinear pulse geometry and acousto-optic phase modulation to isolate rephasing and nonrephasing contributions to the collected fluorescence signal. We generate 2D spectra, from which we are able to determine relative dipole orientations, and therefore structural conformation, in addition to detailed coupling information. We present results of experiments on magnesium tetraphenylporphyrin dimers in lipid vesicle bilayers. The 2D spectra show clearly resolved diagonal and off-diagonal features, evidence of exciton behavior. The amplitudes of the distinct spectral features change on a femtosecond timescale, revealing information on time-dependent energy transfer dynamics. This dissertation includes co-authored and previously published material.
Committee in charge: Hailin Wang, Chairperson, Physics; Andrew Marcus, Advisor, Chemistry; Stephen Gregory, Member, Physics; Michael Raymer, Member, Physics; Marina Guenza, Outside Member, Chemistry
Somasundaram, Theepaharan. « Simulation studies of molecular transport across the liquid-gas interface ». Thesis, Queen's University Belfast, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314223.
Texte intégralLivres sur le sujet "Molecular Energy - Dynamical Correlation"
Hans-Beat, Bürgi, et Dunitz Jack D, dir. Structure correlation. Weinheim : VCH, 1994.
Trouver le texte intégralUnited States. National Aeronautics and Space Administration., dir. [An investigation of the dynamical evolution of photoplanetary nebulae] : [annual status report, no. 1, 1 Nov. 1992-31 October, 1993]. [Washington, DC : National Aeronautics and Space Administration, 1994.
Trouver le texte intégralNitzan, Abraham. Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.001.0001.
Texte intégralDunitz, Jack D., et Hans-Beat Bürgi. Structure Correlation. Wiley & Sons, Limited, John, 2008.
Trouver le texte intégralDunitz, Jack D., et Hans-Beat Bürgi. Structure Correlation. Wiley & Sons, Incorporated, John, 2008.
Trouver le texte intégralHolubec, Viktor. Non-Equilibrium Energy Transformation Processes : Theoretical Description at the Level of Molecular Structures. Springer London, Limited, 2014.
Trouver le texte intégralNon-equilibrium Energy Transformation Processes : Theoretical Description at the Level of Molecular Structures. Springer, 2014.
Trouver le texte intégralHolubec, Viktor. Non-Equilibrium Energy Transformation Processes : Theoretical Description at the Level of Molecular Structures. Springer International Publishing AG, 2016.
Trouver le texte intégralThygesen, K. S., et A. Rubio. Correlated electron transport in molecular junctions. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.23.
Texte intégralHenriksen, Niels E., et Flemming Y. Hansen. Theories of Molecular Reaction Dynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.001.0001.
Texte intégralChapitres de livres sur le sujet "Molecular Energy - Dynamical Correlation"
Pulay, Péter, et Svein Saebø. « Strategies of Gradient Evaluation for Dynamical Electron Correlation ». Dans Geometrical Derivatives of Energy Surfaces and Molecular Properties, 95–107. Dordrecht : Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4584-5_7.
Texte intégralTsai, D. H., et S. F. Trevino. « Molecular Dynamical Studies of Energy Transport and Energy Sharing in Molecular Dissociation ». Dans Chemistry and Physics of Energetic Materials, 229–53. Dordrecht : Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2035-4_11.
Texte intégralGrassi, A., G. M. Lombardo et G. Forte. « Simple Approaches to Calculate Correlation Energy in Polyatomic Molecular Systems ». Dans Correlations in Condensed Matter under Extreme Conditions, 279–87. Cham : Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-53664-4_20.
Texte intégralMicha, David A., et Eduardo F. Vilallonga. « The Collisional Time-Correlation Function Approach to Molecular Energy Transfer ». Dans Advances in Chemical Physics, 1–72. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141427.ch1.
Texte intégralTripathi, A. N. « Chemical Binding and Electron Correlation Effect Studied by Inelastic X-Ray and High Energy Electron Spectroscopy ». Dans Trends in Atomic and Molecular Physics, 173–88. Boston, MA : Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4259-9_11.
Texte intégralMalrieu, Jean-Paul, Hongjiang Zhang et Jing Ma. « Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy ? » Dans Vincenzo Barone, 135–41. Berlin, Heidelberg : Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-34462-6_14.
Texte intégralPerdew, John P., Lucian A. Constantin et Adrienn Ruzsinszky. « Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas ». Dans Advances in the Theory of Atomic and Molecular Systems, 297–310. Dordrecht : Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-90-481-2596-8_14.
Texte intégralDyall, Kenneth G., et Knut Faegri. « Correlation Methods ». Dans Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.003.0018.
Texte intégralBroman, Katheryn, Abigail U. Davis, Jordan May et Han-A. Park. « Lifestyle Factors, Mitochondrial Dynamics, and Neuroprotection ». Dans Neuroprotection - New Approaches and Prospects. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.89416.
Texte intégralSethna, James P. « Correlations, response, and dissipation ». Dans Statistical Mechanics : Entropy, Order Parameters, and Complexity, 287–320. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198865247.003.0010.
Texte intégralActes de conférences sur le sujet "Molecular Energy - Dynamical Correlation"
Thomas, J. A., R. M. Iutzi et A. J. H. McGaughey. « Thermal Conductivity of Water/Carbon Nanotube Composite Systems : Insights From Molecular Dynamics Simulations ». Dans ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. ASMEDC, 2009. http://dx.doi.org/10.1115/ht2009-88029.
Texte intégralAlimohammadi, Sepideh, Lesley James et Sohrab Zendehboudi. « A CPP Model to Asphaltene Precipitation ; Mapping p-p Interactions onto an Equation of State ». Dans SPE Canadian Energy Technology Conference. SPE, 2022. http://dx.doi.org/10.2118/208942-ms.
Texte intégralNam, Woochul, et Bogdan I. Epureanu. « Collective Transport by Multiple Molecular Motors ». Dans ASME 2012 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/detc2012-71226.
Texte intégralLiang, Zhi, Hai-Lung Tsai et Lan Jiang. « Determination of Laser Absorption Coefficients of Gas Mixtures Using an Ab Initio MD Model ». Dans ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-41449.
Texte intégralJayadas, N. H., et K. Prabhakaran Nair. « Coconut Oil as Bio Lubricant : Study of the Anti-Wear Properties Using Quantum Chemical Calculations and Tribological Tests ». Dans World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-63786.
Texte intégralChen, Haibin, et Alan J. H. McGaughey. « Thermal Conductivity of Carbon Nanotubes With Defects ». Dans ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajtec2011-44173.
Texte intégralMukamel, Shaul, et Jasper Knoester. « Nonlinear Optical Susceptibilities ; Beyond the Local Field Approximation ». Dans Nonlinear Optical Properties of Materials. Washington, D.C. : Optica Publishing Group, 1988. http://dx.doi.org/10.1364/nlopm.1988.mb3.
Texte intégralXiao, Yu, Jinliang Yuan et Bengt Sunde´n. « On Modeling Development of Microscopic Spatial Structure for the Catalyst Layer in a Proton Exchange Membrane Fuel Cell ». Dans ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology collocated with ASME 2011 5th International Conference on Energy Sustainability. ASMEDC, 2011. http://dx.doi.org/10.1115/fuelcell2011-54882.
Texte intégralMiyazaki, Koji, Daisuke Nagai, Yohei Kido et Hiroshi Tsukamoto. « Numerical Calculation for Phonon Properties of a Nano-Porous Si ». Dans ASME 2009 InterPACK Conference collocated with the ASME 2009 Summer Heat Transfer Conference and the ASME 2009 3rd International Conference on Energy Sustainability. ASMEDC, 2009. http://dx.doi.org/10.1115/interpack2009-89118.
Texte intégralJo, Byeongnam, et Debjyoti Banerjee. « Interfacial Thermal Resistance Between a Carbon Nanoparticle and Molten Salt Eutectic : Effect of Material Properties, Particle Shapes and Sizes ». Dans ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajtec2011-44373.
Texte intégralRapports d'organisations sur le sujet "Molecular Energy - Dynamical Correlation"
Pulay, Peter, et Jon Baker. Efficient Modeling of Large Molecules : Geometry Optimization Dynamics and Correlation Energy. Fort Belvoir, VA : Defense Technical Information Center, avril 2003. http://dx.doi.org/10.21236/ada416248.
Texte intégral