Littérature scientifique sur le sujet « Oppenheimer Molecular »
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Articles de revues sur le sujet "Oppenheimer Molecular"
Jasper, Ahren W., Shikha Nangia, Chaoyuan Zhu et Donald G. Truhlar. « Non-Born−Oppenheimer Molecular Dynamics ». Accounts of Chemical Research 39, no 2 (février 2006) : 101–8. http://dx.doi.org/10.1021/ar040206v.
Texte intégralCassidy, David C. « Oppenheimer's first paper : Molecular band spectra and a professional style ». Historical Studies in the Physical and Biological Sciences 37, no 2 (1 mars 2007) : 247–70. http://dx.doi.org/10.1525/hsps.2007.37.2.247.
Texte intégralSordoni, Vania. « Molecular scattering and Born-Oppenheimer approximation ». Journal of the London Mathematical Society 81, no 1 (21 décembre 2009) : 202–24. http://dx.doi.org/10.1112/jlms/jdp067.
Texte intégralMátyus, Edit. « Pre-Born–Oppenheimer molecular structure theory ». Molecular Physics 117, no 5 (14 octobre 2018) : 590–609. http://dx.doi.org/10.1080/00268976.2018.1530461.
Texte intégralNiklasson, Anders M. N., et Christian F. A. Negre. « Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics ». Journal of Chemical Physics 158, no 15 (21 avril 2023) : 154105. http://dx.doi.org/10.1063/5.0146431.
Texte intégralBubin, Sergiy, Michele Pavanello, Wei-Cheng Tung, Keeper L. Sharkey et Ludwik Adamowicz. « Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians ». Chemical Reviews 113, no 1 (octobre 2012) : 36–79. http://dx.doi.org/10.1021/cr200419d.
Texte intégralOdell, Anders, Anna Delin, Börje Johansson, Marc J. Cawkwell et Anders M. N. Niklasson. « Geometric integration in Born-Oppenheimer molecular dynamics ». Journal of Chemical Physics 135, no 22 (14 décembre 2011) : 224105. http://dx.doi.org/10.1063/1.3660689.
Texte intégralPatchkovskii, Serguei. « Electronic currents and Born-Oppenheimer molecular dynamics ». Journal of Chemical Physics 137, no 8 (28 août 2012) : 084109. http://dx.doi.org/10.1063/1.4747540.
Texte intégralMartínez, Enrique, Marc J. Cawkwell, Arthur F. Voter et Anders M. N. Niklasson. « Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics ». Journal of Chemical Physics 142, no 15 (21 avril 2015) : 154120. http://dx.doi.org/10.1063/1.4917546.
Texte intégralNiklasson, Anders M. N., et Marc J. Cawkwell. « Generalized extended Lagrangian Born-Oppenheimer molecular dynamics ». Journal of Chemical Physics 141, no 16 (28 octobre 2014) : 164123. http://dx.doi.org/10.1063/1.4898803.
Texte intégralThèses sur le sujet "Oppenheimer Molecular"
Tung, Wei-Cheng. « Accurate Born-Oppenheimer Molecular Calculation with Explicitly Correlated Gaussian Function ». Diss., The University of Arizona, 2012. http://hdl.handle.net/10150/265398.
Texte intégralBubin, Sergiy. « Accurate Non-Born--Oppenheimer Variational Calculations of Small Molelcular Systems ». Diss., Tucson, Ariz. : University of Arizona, 2006. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1695%5F1%5Fm.pdf&type=application/pdf.
Texte intégralAshida, Sohei. « Molecular predissociation resonances below an energy level crossing ». Kyoto University, 2018. http://hdl.handle.net/2433/232215.
Texte intégralBubin, Sergiy, Monika Stanke et Ludwik Adamowicz. « Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions ». AMER PHYSICAL SOC, 2017. http://hdl.handle.net/10150/624941.
Texte intégralMarmitt, Sandro. « Investigação mecanística de ciclios orgânicos para fixação de CO2 na presença de líquidos iônicos : uma abordagem teórico-computacional ». reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2015. http://hdl.handle.net/10183/134192.
Texte intégralThe constant emission of CO2 into the atmosphere due to anthropogenic sources has generated a growing concern regarding the greenhouse effect. Many methodologies to reduce the atmospheric CO2 concentration have been proposed and an alternative is the insertion of CO2 into epoxides to form cyclic carbonates. Although there are a lot of studies in this area, the reaction mechanism by which they occur is still unclear. In this work the cycloaddition mechanism of CO2 into different epoxides catalyzed by alkyl-imidazolium halide ionic liquids, CnMIm X (n = 1, 2, 3, 4 e X = Cl, Br, I), is presented. Density Functional Theory in conjunction with the functional !B97X-D and 6-31G(d,p) and LanL2DZ (for I atoms) basis sets were employed. Two distinct routes were proposed for the mechanism: one composed of three steps and another composed by only two steps. Both routes showed that the first step regarding the epoxide ring opening is the determined one and they are energetically competitive with each other. This step depends on both cation and anion from the catalyst to proceed through a non-classical hydrogen bond in the transition state. It was found that the activation energy decreases with the chain length of the alkyl group from the imidazolium ring as well as with the nucleophilic character of the halide (Cl > Br > I). The epoxide ring substituent also exerts influence on the activation energy of this reaction, but there is no well defined behaviour. The most favourable site for nucleophilic attack is the non-substituted epoxide ring carbon as was shown by the reaction energy difference and through reactive Fukui index and non-covalent interaction (NCI) analysis. 14 exchange-correlation density functionals were investigated and compared to the well established second order perturbation theory (MP2) method and G4MP2 composite method. One found out that the activation energies strongly depends on the chosen method. Through classical molecular dynamics it was possible to study the system 1-butyl-3-methyl-imidazolium bromide together with styrene oxide and CO2 e the formation of two phases with the presence of an interface was observed. Additionally, it was shown that the probability of the reaction to occur in the ionic liquid bulk is bigger because the catalyst/substrate proportion is bigger in this region. Born-Oppenheimer molecular dynamics was used to prove that the H4 and H5 hydrogen atoms from the imidazolium ring may interact with the oxygen atom from the epoxide and activate the C–O bond for the reaction to proceed.
Mbongo, Djimbi Duval. « Déposition des molécules de ferrocène sur une surface de Cu(111) et modifications des états d'interfaces à la suite d'une déposition d'atomes métalliques : étude par dynamique moléculaire par premiers principes ». Thesis, Strasbourg, 2012. http://www.theses.fr/2012STRAE049.
Texte intégralFirst-principles simulations studies, in particular Born-Oppenheimer molecular dynamics (BOMD) and free energy molecular dynamics (FEMD), combined with low-temperature scanning tunneling microscopy (STM) and spectroscopy reveal a non dissociative physisorption of ferrocene molecules on a Cu(111) surface, giving rise to ordered molecular layers. At the interface, a 2D-like electronic band is found, which shows an identical dispersion as the Cu(111) Shockley surface-state band. Subsequent deposition of Cu atoms forms charged organometallic compounds that localize interface-state electrons
Sebbari, Karim. « Modélisation de l’adsorption de l’ion uranyle aux interfaces eau/TiO2 et eau/NiO par dynamique moléculaire Born-Oppenheimer ». Thesis, Paris 11, 2011. http://www.theses.fr/2011PA112226/document.
Texte intégralThis study, performed within the framework of an EDF and IPN of Orsay partnership, contributes to the studies intended to improve the understanding of the radioelement behaviour in service (nuclear power plant) and at the end of the uranium fuel cycle (deep geologic repository). The behaviour and the evolution of radioelement depend mainly on the interactions at the water / mineral interfaces, which are complex and often difficult to characterize in situ (in particular, in the PWR primary circuit). Molecular dynamic simulations based on the Density Functional Theory provide some insight to understand the evolution of the structures against the solvation and the effects of the temperature on the interaction mechanisms. At first, the behaviour of the uranyl ion at room temperature in solution and at the water / TiO2 interface, as a system model, has been studied and validated by the systematic comparisons with the experimental and static DFT calculations data. Secondly, this approach was used on the same system, in predictive purposes, to study the effect of a temperature rise. The retention of the ion increases with the temperature in agreement with the experimental data obtained on other systems, and led also to a modification of the surface complex. Finally, a similar study has been performed at the water / NiO interface, which corresponds to a corrosion product present in the primary circuit of nuclear power plants, but for which few experimental data are currently available
Temelso, Berhane. « Computation of Molecular Properties at the Ab Initio Limit ». Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.
Texte intégralLi, Gang. « Fourier Transform Spectroscopy of Selected Transient Species ». Thesis, University of Waterloo, 2003. http://hdl.handle.net/10012/1230.
Texte intégralKozlowski, Pawel Michal. « Molecules without the Born-Oppenheimer approximation ». Diss., The University of Arizona, 1992. http://hdl.handle.net/10150/186023.
Texte intégralLivres sur le sujet "Oppenheimer Molecular"
Baer, M. Beyond Born-Oppenheimer. New York : John Wiley & Sons, Ltd., 2006.
Trouver le texte intégralMolecular propagation through electron energy level crossings. Providence, RI : American Mathematical Society, 1994.
Trouver le texte intégralBaer, M. Beyond Born-Oppenheimer : Conical intersections and electronic nonadiabatic coupling terms. Hoboken, NJ : Wiley-Interscience, 2006.
Trouver le texte intégralBeyond Born-Oppenheimer : Electronic non-adiabatic coupling terms and conical intersections. Hoboken, N.J : Wiley, 2006.
Trouver le texte intégralWolfgang, Domcke, Yarkony David et Köppel Horst, dir. Conical intersections : Electronic structure, dynamics & spectroscopy. River Edge, NJ : World Scientific, 2004.
Trouver le texte intégralVania, Sordon, dir. Twisted pseudodifferential calculus and application to the quantum evolution of molecules. Providence, R.I : American Mathematical Society, 2009.
Trouver le texte intégral(Editor), Wolfgang Domcke, David R. Yarkony (Editor) et Horst Koppel (Editor), dir. Conical Intersections : Electronic Structure, Dynamics & Spectroscopy (Advanced Series in Physical Chemistry). World Scientific Publishing Company, 2004.
Trouver le texte intégralHenriksen, Niels Engholm, et Flemming Yssing Hansen. Introduction. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0001.
Texte intégralChapitres de livres sur le sujet "Oppenheimer Molecular"
Köuppel, H., W. Domcke et L. S. Cederbaum. « Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation ». Dans Advances in Chemical Physics, 59–246. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470142813.ch2.
Texte intégralMead, C. Alden. « The Born-Oppenheimer Approximation in Molecular Quantum Mechanics ». Dans Mathematical Frontiers in Computational Chemical Physics, 1–17. New York, NY : Springer US, 1988. http://dx.doi.org/10.1007/978-1-4684-6363-7_1.
Texte intégralLemus, R., et A. Frank. « Molecular Symmetry Adapted Bases in the Born-Oppenheimer Approximation ». Dans Symmetries in Science V, 429–46. Boston, MA : Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3696-3_20.
Texte intégralLiang, K. K., J. C. Jiang, V. V. Kislov, A. M. Mebel, S. H. Lin et M. Hayashi. « The Crude Born-Oppenheimer Adiabatic Approximation of Molecular Potential Energies ». Dans Advances in Chemical Physics, 505–55. New York, USA : John Wiley & Sons, Inc., 2003. http://dx.doi.org/10.1002/0471433462.ch9.
Texte intégralBergold, Paul, et Cesare Tronci. « Madelung Transform and Variational Asymptotics in Born-Oppenheimer Molecular Dynamics ». Dans Lecture Notes in Computer Science, 231–41. Cham : Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-38299-4_25.
Texte intégralFonseca, A. C., et M. T. Pe͂na. « Faddeev-Born-Oppenheimer Equations for Molecular Three-Body Systems : Application to H 2 + ». Dans Few-Body Problems in Particle, Nuclear, Atomic, and Molecular Physics, 331–47. Vienna : Springer Vienna, 1987. http://dx.doi.org/10.1007/978-3-7091-8956-6_25.
Texte intégralPezeshki, Soroosh, et Hai Lin. « Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics ». Dans Challenges and Advances in Computational Chemistry and Physics, 93–113. Cham : Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-21626-3_3.
Texte intégralTruhlar, Donald G. « Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born–Oppenheimer Trajectories ». Dans Quantum Dynamics of Complex Molecular Systems, 227–43. Berlin, Heidelberg : Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-34460-5_9.
Texte intégralCabral, Benedito J. C., K. Coutinho et S. Canuto. « Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution : Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics ». Dans Challenges and Advances in Computational Chemistry and Physics, 197–217. Cham : Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-21626-3_7.
Texte intégralBubin, Sergiy, Mauricio Cafiero et Ludwik Adamowicz. « Non-Born-Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions ». Dans Advances in Chemical Physics, 377–475. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2005. http://dx.doi.org/10.1002/0471739464.ch6.
Texte intégralActes de conférences sur le sujet "Oppenheimer Molecular"
Calaminici, Patrizia, Andreas M. Köster, José Manuel Vásquez-Pérez et Gabriel Ulises Gamboa Martínez. « Metal cluster structures and properties from Born-Oppenheimer molecular dynamics ». Dans PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4906629.
Texte intégralNakashima, Hiroyuki, et Hiroshi Nakatsuji. « Analytical potential curve from Non-Born-Oppenheimer wave function : Application to hydrogen molecular ion ». Dans INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016). Author(s), 2016. http://dx.doi.org/10.1063/1.4968643.
Texte intégralDattani, Nikesh, et Staszek Welsh. « ACCURATE, ANALYTIC, EMPIRICAL POTENTIALS AND BORN-OPPENHEIMER BREAKDOWN FUNCTIONS FOR THE X(11Σ)-STATES OF BeH, BeD, and BeT ». Dans 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois : University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.fa03.
Texte intégralJulienne, Paul S. « Calculations on nonadiabatic dynamics in photoassisted collisions ». Dans International Laser Science Conference. Washington, D.C. : Optica Publishing Group, 1986. http://dx.doi.org/10.1364/ils.1986.fd2.
Texte intégralLee, Y. M., J. S. Wu, T. F. Jiang et Y. S. Chen. « Direct Numerical Simulation of the Interaction of an Ultra Short-Pulsed Intense Laser With a H2+ Molecule ». Dans ASME 2008 First International Conference on Micro/Nanoscale Heat Transfer. ASMEDC, 2008. http://dx.doi.org/10.1115/mnht2008-52350.
Texte intégralBoguslavskiy, A. E., D. Townsend, M. S. Schuurman et A. Stolow. « Non-Born-Oppenheimer wavepacket revivals in a polyatomic molecule ». Dans International Conference on Ultrafast Phenomena. Washington, D.C. : OSA, 2010. http://dx.doi.org/10.1364/up.2010.the35.
Texte intégralAlijah, Alexander, et Geoffrey Duxbury. « Renner Teller and Spin-orbit Perturbations in Triatomic Molecules ». Dans High Resolution Spectroscopy. Washington, D.C. : Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.mb6.
Texte intégralMabrouk, N., H. Berriche, F. X. Gadea, Theodore E. Simos et George Maroulis. « Theoretical Study of the CsLi Molecule Beyond the Born-Oppenheimer Approximation ». Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Theory and Computation : Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) : VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836051.
Texte intégralLi, Muzi. « Redshift in High-order harmonic generation from diatomic molecules in non-Born- Oppenheimer approximation ». Dans International Symposium on Ultrafast Phenomena and Terahertz Waves. Washington, D.C. : OSA, 2016. http://dx.doi.org/10.1364/isuptw.2016.it2a.27.
Texte intégralBelkacem, A. « Probing non-Born-Oppenheimer dynamics and conical intersections in polyatomic molecules using two-color femtosecond XUV pulses ». Dans Laser Science. Washington, D.C. : OSA, 2012. http://dx.doi.org/10.1364/ls.2012.ltu4h.2.
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