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Статті в журналах з теми "Oppenheimer Molecular"
Jasper, Ahren W., Shikha Nangia, Chaoyuan Zhu, and Donald G. Truhlar. "Non-Born−Oppenheimer Molecular Dynamics." Accounts of Chemical Research 39, no. 2 (February 2006): 101–8. http://dx.doi.org/10.1021/ar040206v.
Повний текст джерелаCassidy, David C. "Oppenheimer's first paper: Molecular band spectra and a professional style." Historical Studies in the Physical and Biological Sciences 37, no. 2 (March 1, 2007): 247–70. http://dx.doi.org/10.1525/hsps.2007.37.2.247.
Повний текст джерелаSordoni, Vania. "Molecular scattering and Born-Oppenheimer approximation." Journal of the London Mathematical Society 81, no. 1 (December 21, 2009): 202–24. http://dx.doi.org/10.1112/jlms/jdp067.
Повний текст джерелаMátyus, Edit. "Pre-Born–Oppenheimer molecular structure theory." Molecular Physics 117, no. 5 (October 14, 2018): 590–609. http://dx.doi.org/10.1080/00268976.2018.1530461.
Повний текст джерелаNiklasson, Anders M. N., and Christian F. A. Negre. "Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics." Journal of Chemical Physics 158, no. 15 (April 21, 2023): 154105. http://dx.doi.org/10.1063/5.0146431.
Повний текст джерелаBubin, 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 (October 2012): 36–79. http://dx.doi.org/10.1021/cr200419d.
Повний текст джерелаOdell, Anders, Anna Delin, Börje Johansson, Marc J. Cawkwell, and Anders M. N. Niklasson. "Geometric integration in Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 135, no. 22 (December 14, 2011): 224105. http://dx.doi.org/10.1063/1.3660689.
Повний текст джерелаPatchkovskii, Serguei. "Electronic currents and Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 137, no. 8 (August 28, 2012): 084109. http://dx.doi.org/10.1063/1.4747540.
Повний текст джерелаMartínez, Enrique, Marc J. Cawkwell, Arthur F. Voter, and Anders M. N. Niklasson. "Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 142, no. 15 (April 21, 2015): 154120. http://dx.doi.org/10.1063/1.4917546.
Повний текст джерелаNiklasson, Anders M. N., and Marc J. Cawkwell. "Generalized extended Lagrangian Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 141, no. 16 (October 28, 2014): 164123. http://dx.doi.org/10.1063/1.4898803.
Повний текст джерелаДисертації з теми "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.
Повний текст джерелаBubin, 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.
Повний текст джерелаAshida, Sohei. "Molecular predissociation resonances below an energy level crossing." Kyoto University, 2018. http://hdl.handle.net/2433/232215.
Повний текст джерелаBubin, Sergiy, Monika Stanke, and 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.
Повний текст джерелаMarmitt, 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.
Повний текст джерелаThe 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.
Повний текст джерелаFirst-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.
Повний текст джерелаThis 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.
Повний текст джерелаLi, Gang. "Fourier Transform Spectroscopy of Selected Transient Species." Thesis, University of Waterloo, 2003. http://hdl.handle.net/10012/1230.
Повний текст джерелаKozlowski, Pawel Michal. "Molecules without the Born-Oppenheimer approximation." Diss., The University of Arizona, 1992. http://hdl.handle.net/10150/186023.
Повний текст джерелаКниги з теми "Oppenheimer Molecular"
Baer, M. Beyond Born-Oppenheimer. New York: John Wiley & Sons, Ltd., 2006.
Знайти повний текст джерелаMolecular propagation through electron energy level crossings. Providence, RI: American Mathematical Society, 1994.
Знайти повний текст джерелаBaer, M. Beyond Born-Oppenheimer: Conical intersections and electronic nonadiabatic coupling terms. Hoboken, NJ: Wiley-Interscience, 2006.
Знайти повний текст джерелаBeyond Born-Oppenheimer: Electronic non-adiabatic coupling terms and conical intersections. Hoboken, N.J: Wiley, 2006.
Знайти повний текст джерелаWolfgang, Domcke, Yarkony David, and Köppel Horst, eds. Conical intersections: Electronic structure, dynamics & spectroscopy. River Edge, NJ: World Scientific, 2004.
Знайти повний текст джерелаVania, Sordon, ed. Twisted pseudodifferential calculus and application to the quantum evolution of molecules. Providence, R.I: American Mathematical Society, 2009.
Знайти повний текст джерела(Editor), Wolfgang Domcke, David R. Yarkony (Editor), and Horst Koppel (Editor), eds. Conical Intersections: Electronic Structure, Dynamics & Spectroscopy (Advanced Series in Physical Chemistry). World Scientific Publishing Company, 2004.
Знайти повний текст джерелаHenriksen, Niels Engholm, and Flemming Yssing Hansen. Introduction. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0001.
Повний текст джерелаЧастини книг з теми "Oppenheimer Molecular"
Köuppel, H., W. Domcke, and L. S. Cederbaum. "Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation." In Advances in Chemical Physics, 59–246. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470142813.ch2.
Повний текст джерелаMead, C. Alden. "The Born-Oppenheimer Approximation in Molecular Quantum Mechanics." In 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.
Повний текст джерелаLemus, R., and A. Frank. "Molecular Symmetry Adapted Bases in the Born-Oppenheimer Approximation." In Symmetries in Science V, 429–46. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3696-3_20.
Повний текст джерелаLiang, K. K., J. C. Jiang, V. V. Kislov, A. M. Mebel, S. H. Lin, and M. Hayashi. "The Crude Born-Oppenheimer Adiabatic Approximation of Molecular Potential Energies." In Advances in Chemical Physics, 505–55. New York, USA: John Wiley & Sons, Inc., 2003. http://dx.doi.org/10.1002/0471433462.ch9.
Повний текст джерелаBergold, Paul, and Cesare Tronci. "Madelung Transform and Variational Asymptotics in Born-Oppenheimer Molecular Dynamics." In Lecture Notes in Computer Science, 231–41. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-38299-4_25.
Повний текст джерелаFonseca, A. C., and M. T. Pe͂na. "Faddeev-Born-Oppenheimer Equations for Molecular Three-Body Systems: Application to H 2 +." In 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.
Повний текст джерелаPezeshki, Soroosh, and Hai Lin. "Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics." In 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.
Повний текст джерелаTruhlar, Donald G. "Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born–Oppenheimer Trajectories." In 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.
Повний текст джерелаCabral, Benedito J. C., K. Coutinho, and 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." In 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.
Повний текст джерелаBubin, Sergiy, Mauricio Cafiero, and Ludwik Adamowicz. "Non-Born-Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions." In Advances in Chemical Physics, 377–475. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2005. http://dx.doi.org/10.1002/0471739464.ch6.
Повний текст джерелаТези доповідей конференцій з теми "Oppenheimer Molecular"
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.
Повний текст джерелаNakashima, Hiroyuki, and Hiroshi Nakatsuji. "Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016). Author(s), 2016. http://dx.doi.org/10.1063/1.4968643.
Повний текст джерелаDattani, Nikesh, та Staszek Welsh. "ACCURATE, ANALYTIC, EMPIRICAL POTENTIALS AND BORN-OPPENHEIMER BREAKDOWN FUNCTIONS FOR THE X(11Σ)-STATES OF BeH, BeD, and BeT". У 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.fa03.
Повний текст джерелаJulienne, Paul S. "Calculations on nonadiabatic dynamics in photoassisted collisions." In International Laser Science Conference. Washington, D.C.: Optica Publishing Group, 1986. http://dx.doi.org/10.1364/ils.1986.fd2.
Повний текст джерелаLee, Y. M., J. S. Wu, T. F. Jiang, and Y. S. Chen. "Direct Numerical Simulation of the Interaction of an Ultra Short-Pulsed Intense Laser With a H2+ Molecule." In ASME 2008 First International Conference on Micro/Nanoscale Heat Transfer. ASMEDC, 2008. http://dx.doi.org/10.1115/mnht2008-52350.
Повний текст джерелаBoguslavskiy, 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. Washington, D.C.: OSA, 2010. http://dx.doi.org/10.1364/up.2010.the35.
Повний текст джерелаAlijah, Alexander, and Geoffrey Duxbury. "Renner Teller and Spin-orbit Perturbations in Triatomic Molecules." In High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.mb6.
Повний текст джерелаMabrouk, 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.
Повний текст джерелаLi, Muzi. "Redshift in High-order harmonic generation from diatomic molecules in non-Born- Oppenheimer approximation." In International Symposium on Ultrafast Phenomena and Terahertz Waves. Washington, D.C.: OSA, 2016. http://dx.doi.org/10.1364/isuptw.2016.it2a.27.
Повний текст джерелаBelkacem, A. "Probing non-Born-Oppenheimer dynamics and conical intersections in polyatomic molecules using two-color femtosecond XUV pulses." In Laser Science. Washington, D.C.: OSA, 2012. http://dx.doi.org/10.1364/ls.2012.ltu4h.2.
Повний текст джерела