Relevant bibliographies by topics / Born-Oppenheimer

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Born-Oppenheimer'

Author: Grafiati
Published: 4 June 2021
Last updated: 5 October 2024

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Journal articles on the topic "Born-Oppenheimer"

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Aharonov, Y., E. Ben-Reuven, S. Popescu, and D. Rohrlich. "Born-oppenheimer revisited." Nuclear Physics B 350, no. 3 (1991): 818–30. http://dx.doi.org/10.1016/0550-3213(91)90164-s.

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Bowman, J. M. "Beyond Born-Oppenheimer." Science 319, no. 5859 (2008): 40–41. http://dx.doi.org/10.1126/science.1152504.

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Schaupp, Thomas, and Volker Engel. "Born–Oppenheimer and non-Born–Oppenheimer contributions to time-dependent electron momenta." Journal of Chemical Physics 152, no. 20 (2020): 204310. http://dx.doi.org/10.1063/5.0004560.

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Klar, Hubert. "The Born-Oppenheimer Approximation Revisited." Journal of Applied Mathematics and Physics 08, no. 08 (2020): 1507–14. http://dx.doi.org/10.4236/jamp.2020.88116.

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Jasper, Ahren W., Shikha Nangia, Chaoyuan Zhu, and Donald G. Truhlar. "Non-Born−Oppenheimer Molecular Dynamics." Accounts of Chemical Research 39, no. 2 (2006): 101–8. http://dx.doi.org/10.1021/ar040206v.

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Shen, Yinghau, and Joseph J. BelBruno. "Ag3 Born–Oppenheimer potential hypersurfaces." Journal of Chemical Physics 118, no. 20 (2003): 9241–46. http://dx.doi.org/10.1063/1.1568736.

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Bubin, Sergiy, Michele Pavanello, Wei-Cheng Tung, Keeper L. Sharkey, and Ludwik Adamowicz. "Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians." Chemical Reviews 113, no. 1 (2012): 36–79. http://dx.doi.org/10.1021/cr200419d.

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Mohanty, Vaibhav, and Eric J. Heller. "Lazy electrons in graphene." Proceedings of the National Academy of Sciences 116, no. 37 (2019): 18316–21. http://dx.doi.org/10.1073/pnas.1908624116.

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Within a tight-binding approximation, we numerically determine the time evolution of graphene electronic states in the presence of classically vibrating nuclei. There is no reliance on the Born–Oppenheimer approximation within the p-orbital tight-binding basis, although our approximation is “atomically adiabatic”: the basis p-orbitals are taken to follow nuclear positions. Our calculations show that the strict adiabatic Born–Oppenheimer approximation fails badly. We find that a diabatic (lazy electrons responding weakly to nuclear distortions) Born–Oppenheimer model provides a much more accurate picture and suggests a generalized many-body Bloch orbital-nuclear basis set for describing electron–phonon interactions in graphene.
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Mead, C. Alden. "Born-Oppenheimer expansion at constant energy." Journal of Chemical Physics 125, no. 20 (2006): 204109. http://dx.doi.org/10.1063/1.2370992.

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Sordoni, Vania. "Molecular scattering and Born-Oppenheimer approximation." Journal of the London Mathematical Society 81, no. 1 (2009): 202–24. http://dx.doi.org/10.1112/jlms/jdp067.

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Dissertations / Theses on the topic "Born-Oppenheimer"

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Kozlowski, Pawel Michal. "Molecules without the Born-Oppenheimer approximation." Diss., The University of Arizona, 1992. http://hdl.handle.net/10150/186023.

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General formalism for the application of explicitly correlated Gaussian-type basis functions for nonadiabatic calculations on many-body systems is presented. In this approach the motions of all particles (electrons and nuclei) are correlated at the same time. The energy associated with the external degrees of freedom, i.e., the motion of the center-of-mass, is eliminated in an effective way from the total energy of the system. Methodology for construction of the many-body nonadiabatic wave function and algorithms for evaluation of the multicenter and multiparticle integrals involving explicity correlated Gaussian cluster functions are derived and computationally implemented. Then analytical derivation of multi-center and multi-particle integrals for explicitly correlated Cartesian Gaussian-type cluster functions is demonstrated. The evaluation method is based on application of raising operators which transform spherical cluster Gaussian functions into Cartesian Gaussian functions. Next, the Newton-Raphson procedure for optimization of the non-linear parameters (Gaussian exponents) appearing in the Gaussian-type cluster functions is developed. The procedure employs the first and second analytical derivatives of the variational functional with respect to the Gaussian exponents. The computational implementation of Newton-Raphson optimization procedure is described and some numerical calculations are presented. Finally, the methodology for generating higher nonadiabatic rotational states is presented.
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Kargol, Armin. "The Born-Oppenheimer approximation in scattering theory." Diss., Virginia Tech, 1994. http://hdl.handle.net/10919/37449.

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We analyze the Schrödinger equation i𝜖 ¬<sup>2</sup>â /â tΨ = H(𝜖)Ψ, where H(â ¬) = - f24 Î x + h(X) is the hamiltonian of a molecular system consisting of nuclei with masses of order 𝜖¬<sup>-4</sup> and electrons with masses of order 1. The Born-Oppenheimer approximation consists of the adiabatic approximation to the motion of electrons and the semiclassical approximation to the time evolution of nuclei. The quantum propagator associated with this Schrödinger Equation is exp(-itH(â ¬)/â ¬<sup>2</sup>). We use the Born-Oppenheimer method to find the leading order asymptotic expansion in â ¬ to exp(_it~(t:»Ψ, i.e., we find Ψ(t) such that: (1) We show that if H(𝜖) describes a diatomic Molecule with smooth short range potentials, then the estimate (1) is uniform in time; hence the leading order approximation to the wave operators can be constructed. We also comment on the generalization of our method to polyatomic molecules and to Coulomb systems.<br>Ph. D.
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Messirdi, Bekkai. "Asymptotique de born-oppenheimer pour la prédissociation moléculaire." Paris 13, 1993. http://www.theses.fr/1993PA132001.

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On étudie la prédissociation moléculaire dans le cadre de l'approximation de born-oppenheimer, lorsque l’opérateur de Schrodinger décrivant le système admet des résonances provenant d'un puits de potentiel crée par un niveau électronique excité et qu'une zone de transition existe dans la région classiquement inaccessible. On montre que ces résonances admettent des développements asymptotiques réels (en puissances négatives de la masse des noyaux) et sont de largeur exponentiellement petites, dans chacun des deux cas suivants: lorsque les interactions sont supposées régulières, ou lorsque la molécule est diatomique (avec interactions de type coulombien)
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Herman, Mark Steven. "Born-Oppenheimer Corrections Near a Renner-Teller Crossing." Diss., Virginia Tech, 2008. http://hdl.handle.net/10919/28200.

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We perform a rigorous mathematical analysis of the bending modes of a linear triatomic molecule that exhibits the Renner-Teller effect. Assuming the potentials are smooth, we prove that the wave functions and energy levels have asymptotic expansions in powers of ε, where ε4 is the ratio of an electron mass to the mass of a nucleus. To prove the validity of the expansion, we must prove various properties of the leading order equations and their solutions. The leading order eigenvalue problem is analyzed in terms of a parameter bË , which is equivalent to the parameter originally used by Renner. For 0 &lt bË &lt 1, we prove self-adjointness of the leading order Hamiltonian, that it has purely discrete spectrum, and that its eigenfunctions and their derivatives decay exponentially. Perturbation theory and finite difference calculations suggest that the ground bending vibrational state is involved in a level crossing near bË = 0.925. We also discuss the degeneracy of the eigenvalues. Because of the crossing, the ground state is degenerate for 0 &lt bË &lt 0.925 and non-degenerate for 0.925 &lt bË &lt 1.<br>Ph. D.
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Jilcott, Steven Wayne Jr. "Time-Dependent Perturbation and the Born-Oppenheimer Approximation." Diss., Virginia Tech, 2000. http://hdl.handle.net/10919/26814.

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We discuss the physical problem of a molecule interacting with an electromagnetic field pulse and model the problem using a time-dependent perturbation of the Born-Oppenheimer approximation to the Schrodinger equation. Using previous results that develop asymptotic series solutions in the Born-Oppenheimer parameter ε, we derive a formal Dyson series expansion in the perturbation parameter μ, which is proportional to the electromagnetic field strength. We then prove that this series is asymptotically accurate in both parameters, provided that the Hamiltonian for the electrons has purely discrete spectrum. Under more general hypotheses, we show that the series is accurate to first order in μ, and that it is accurate to one higher order if we place conditions on the abruptness of the EM pulse. We also show how this series development provides a justification for the Franck-Condon factors in the case of a diatomic molecule.<br>Ph. D.
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Rosa, Derick dos Santos [UNESP]. "Estados ligados de um sistema quântico de três de corpos em duas dimensões na aproximação Born-Oppenheimer." Universidade Estadual Paulista (UNESP), 2016. http://hdl.handle.net/11449/144232.

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Submitted by DERICK DOS SANTOS ROSA null (derick@ift.unesp.br) on 2016-09-27T19:10:43Z No. of bitstreams: 1 dissertacao.pdf: 2019409 bytes, checksum: 0be92a2b52e4578cd4fe399bc8639856 (MD5)<br>Approved for entry into archive by Juliano Benedito Ferreira (julianoferreira@reitoria.unesp.br) on 2016-09-29T16:36:56Z (GMT) No. of bitstreams: 1 rosa_ds_me_ift.pdf: 2019409 bytes, checksum: 0be92a2b52e4578cd4fe399bc8639856 (MD5)<br>Made available in DSpace on 2016-09-29T16:36:56Z (GMT). No. of bitstreams: 1 rosa_ds_me_ift.pdf: 2019409 bytes, checksum: 0be92a2b52e4578cd4fe399bc8639856 (MD5) Previous issue date: 2016-07-29<br>Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)<br>Nesta dissertação vamos estudar um problema de três corpos via aproximação de Born-Oppenheimer em duas dimensões para um sistema constituído de duas partículas pesadas e uma leve. Considerando uma interação de contato entre a partícula leve e as pesadas e desconsiderando a interação entre as pesadas, estudamos o efeito do momento angular e da diferença de massa entre as partículas. Notamos que diminuindo a diferença de massa entre as partículas encontramos um número menor de estados ligados. Conforme aumentamos o momento angular observamos um número menor de estados ligados, isto porque o momento angular soma ao sistema um potencial repulsivo, tornando o sistema mais fracamente ligado. Considerando um potencial gaussiano entre as partículas pesadas calculamos a energia de três corpos e o raio quadrático médio. Observamos que a introdução deste potencial torna possível o rompimento do sistema de três corpos e o fenômeno de tunelamento. Estudando o raio quadrático médio percebemos que na região de tunelamento o tamanho do sistema varia consideravelmente, tornando esta região interessante de ser detectada experimentalmente.<br>In this thesis we study mass-imbalanced three-body system in two dimensions using BornOppenheimer approximation. Considering the heavy-light particle system interacting through zero-range interaction and disregarding interaction between the heavy-heavy, we study effects the angular momentum and mass ratio difference. Decreasing the mass difference between the heavy and the light particles a smaller number of bound states is found. Increasing the angular momentum we add to the system a repulsive potential, making the system weakly bounded, in this case a small number of bound states are expected. Considering a gaussian potential between the heavy-heavy particles it is possible to unbounded the system and observe tunneling phenomena. The considerable change in the tunneling region for the mean square radii indicates an increase in the system size, making this region interesting to be experimentally detected.<br>CNPq: 147716/2014.4
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Wörner, Hans Jakob. "High-resolution spectroscopic studies of non-Born-Oppenheimer effects /." Zürich : ETH, 2007. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=17081.

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Jecko, Thierry. "Autour de l'approximation de Born-Oppenheimer de collisions moléculaires." Habilitation à diriger des recherches, Université Rennes 1, 2004. http://tel.archives-ouvertes.fr/tel-00008136.

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Ce texte constitue le document de synthèse de l'habilitation à diriger des recherches de l'auteur. Il constitue une présentation des résultats obtenus par l'auteur au cours de son activité de recherche. La liste des articles, dans lesquels ces résultats ont été démontrés, est fournie dans ce texte. Les thèmes de recherche de l'auteur relèvent de la physique mathématique. Ils concernent essentiellement la théorie semi-classique des collisions moléculaires.
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Dufey, Florian. "Störungsreihen für die nichtadiabatische Kopplung in Systemen mit durchschneidenden Potentialflächen." [S.l.] : [s.n.], 2002. http://deposit.ddb.de/cgi-bin/dokserv?idn=965203719.

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Bubin, 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.

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Books on the topic "Born-Oppenheimer"

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Baer, Michael. Beyond Born-Oppenheimer. John Wiley & Sons, Inc., 2006. http://dx.doi.org/10.1002/0471780081.

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Baer, M. Beyond Born-Oppenheimer. John Wiley & Sons, Ltd., 2006.

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Baer, M. Beyond Born-Oppenheimer: Conical intersections and electronic nonadiabatic coupling terms. Wiley-Interscience, 2006.

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Vania, Sordon, ed. Twisted pseudodifferential calculus and application to the quantum evolution of molecules. American Mathematical Society, 2009.

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Beyond Born-Oppenheimer. Wiley & Sons Canada, Limited, John, 2006.

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Raphaélian, Arman. Ion-Atom Scattering within a Born-Oppenheimer framework. 1986.

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Baer, Michael. Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections. Wiley & Sons Australia, Limited, John, 2006.

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Baer, Michael. Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections. Wiley & Sons, Incorporated, John, 2008.

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Takatsuka, Kazuo, Takehiro Yonehara, Kota Hanasaki, and Yasuki Arasaki. Chemical Theory Beyond the Born-Oppenheimer Paradigm: Nonadiabatic Electronic and Nuclear Dynamics in Chemical Reactions. World Scientific Publishing Co Pte Ltd, 2014.

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Beyond Born-Oppenheimer: Electronic non-adiabatic coupling terms and conical intersections. Wiley, 2006.

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Book chapters on the topic "Born-Oppenheimer"

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Bechstedt, Friedhelm. "Born-Oppenheimer Approximation." In Springer Series in Solid-State Sciences. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-44593-8_1.

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Mayer, István. "The Born-Oppenheimer Hamiltonian." In Simple Theorems, Proofs, and Derivations in Quantum Chemistry. Springer US, 2003. http://dx.doi.org/10.1007/978-1-4757-6519-9_1.

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Preuß, Heinzwerner. "Die Born-Oppenheimer-Näherung." In Atomkerne und Elektronen. Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-93595-4_7.

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Sutcliffe, Brian T. "The Born-Oppenheimer Approximation." In NATO ASI Series. Springer US, 1992. http://dx.doi.org/10.1007/978-1-4615-7419-4_3.

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Senoussaoui, Abderrahmane. "On the Born-Oppenheimer asymptotic expansions." In Applied Mathematics in Tunisia. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-18041-0_14.

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Gustafson, Stephen J., and Israel Michael Sigal. "Born–Oppenheimer Approximation and Adiabatic Dynamics." In Mathematical Concepts of Quantum Mechanics. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-59562-3_12.

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Stanke, Monika. "Adiabatic, Born-Oppenheimer, and Non-adiabatic Approaches." In Handbook of Computational Chemistry. Springer Netherlands, 2015. http://dx.doi.org/10.1007/978-94-007-6169-8_41-1.

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Stanke, Monika. "Adiabatic, Born-Oppenheimer, and Non-adiabatic Approaches." In Handbook of Computational Chemistry. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-27282-5_41.

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Casida, Mark E., Bhaarathi Natarajan, and Thierry Deutsch. "Non-Born–Oppenheimer Dynamics and Conical Intersections." In Fundamentals of Time-Dependent Density Functional Theory. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23518-4_14.

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Wolfsberg, Max, W. Alexander Van Hook, and Piotr Paneth. "The Born–Oppenheimer Approximation: Potential Energy Surfaces." In Isotope Effects. Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-90-481-2265-3_2.

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Conference papers on the topic "Born-Oppenheimer"

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Zettili, Nouredine, Ali Al-Hajry, Ahmad Umar, et al. "Nuclear Rotations and the Born-Oppenheimer Approximation." In PROCEEDINGS OF THE FIFTH SAUDI PHYSICAL SOCIETY CONFERENCE (SPS5). AIP, 2011. http://dx.doi.org/10.1063/1.3638075.

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Wichmann, Conrad. "Deriving Effective Coupling Strength With Born-Oppenheimer Approx." In Deriving Effective Coupling Strength With Born-Oppenheimer Approx. US DOE, 2024. http://dx.doi.org/10.2172/2426443.

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Wichmann, Conrad. "Deriving Effective Coupling Strength With Born-Oppenheimer Approx." In Deriving Effective Coupling Strength With Born-Oppenheimer Approx. US DOE, 2024. http://dx.doi.org/10.2172/2427349.

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Nöckel, Jens U., and David H. Foster. "Dome-shaped microresonators and the Born-Oppenheimer method." In Lasers and Applications in Science and Engineering, edited by Alexis V. Kudryashov, Alan H. Paxton, and Vladimir S. Ilchenko. SPIE, 2007. http://dx.doi.org/10.1117/12.714306.

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Boguslavskiy, A. E., D. Townsend, M. S. Schuurman, and A. Stolow. "Non-Born-Oppenheimer wavepacket revivals in a polyatomic molecule." In International Conference on Ultrafast Phenomena. OSA, 2010. http://dx.doi.org/10.1364/up.2010.the35.

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HAGEDORN, GEORGE A., and ALAIN JOYE. "NON-ADIABATIC TRANSITIONS IN A SIMPLE BORN-OPPENHEIMER SCATTERING SYSTEM." In Proceedings of the QMath11 Conference. WORLD SCIENTIFIC, 2011. http://dx.doi.org/10.1142/9789814350365_0022.

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Calaminici, Patrizia, Andreas M. Köster, José Manuel Vásquez-Pérez, and Gabriel Ulises Gamboa Martínez. "Metal cluster structures and properties from Born-Oppenheimer molecular dynamics." In 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.

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FUJIKAWA, KAZUO. "BERRY'S PHASES AND TOPOLOGICAL PROPERTIES IN THE BORN-OPPENHEIMER APPROXIMATION." In Proceedings of the 8th International Symposium. WORLD SCIENTIFIC, 2006. http://dx.doi.org/10.1142/9789812773210_0062.

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Krein, Gastao. "The Born-Oppenheimer approximation in an effective field theory framework." In XIII Quark Confinement and the Hadron Spectrum. Sissa Medialab, 2019. http://dx.doi.org/10.22323/1.336.0110.

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Mabrouk, N., H. Berriche, F. X. Gadea, Theodore E. Simos, and George Maroulis. "Theoretical Study of the CsLi Molecule Beyond the Born-Oppenheimer Approximation." In 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.

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Reports on the topic "Born-Oppenheimer"

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Babikov, Dmitri A. Non-Born-Oppenheimer Spectroscopy of Cyclic Triatomics. Defense Technical Information Center, 2011. http://dx.doi.org/10.21236/ada566218.

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