Relevant bibliographies by topics / Oppenheimer Molecular

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  1. Journal articles

Academic literature on the topic 'Oppenheimer Molecular'

Author: Grafiati
Published: 6 September 2023

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Journal articles on the topic "Oppenheimer Molecular"

1

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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2

Cassidy, David C. "Oppenheimer's first paper: Molecular band spectra and a professional style." Historical Studies in the Physical and Biological Sciences 37, no. 2 (2007): 247–70. http://dx.doi.org/10.1525/hsps.2007.37.2.247.

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Abstract:
Beginning early in the 20th century spectroscopists attributed the infrared band spectra emitted by diatomic molecules to quantum vibration and rotation modes of the molecules. Because of these relatively simple motions, band spectra offered a convenient .rst phenomenon to which to apply formulations of the new quan-tum mechanics in 1926. In his .rst paper, completed in Cambridge in May 1926, Oppenheimer presented a derivation of the frequencies and relative intensities of the observed spectral lines on the basis of Paul Dirac's new quantum commutator algebra. At the same time Lucy Mensing pub
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3

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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4

Mátyus, Edit. "Pre-Born–Oppenheimer molecular structure theory." Molecular Physics 117, no. 5 (2018): 590–609. http://dx.doi.org/10.1080/00268976.2018.1530461.

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5

Niklasson, 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 (2023): 154105. http://dx.doi.org/10.1063/5.0146431.

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In Born–Oppenheimer molecular dynamics (BOMD) simulations based on the density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative self-consistent field optimization procedure, which, in practice, never is fully converged. The calculated energies and forces are, therefore, only approximate, which may lead to an unphysical energy drift and instabilities. Here, we discuss an alternative shadow BOMD approach that is based on backward error analysis. Instead of calculating approximate sol
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6

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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7

Odell, 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 (2011): 224105. http://dx.doi.org/10.1063/1.3660689.

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8

Patchkovskii, Serguei. "Electronic currents and Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 137, no. 8 (2012): 084109. http://dx.doi.org/10.1063/1.4747540.

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9

Martínez, 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 (2015): 154120. http://dx.doi.org/10.1063/1.4917546.

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10

Niklasson, Anders M. N., and Marc J. Cawkwell. "Generalized extended Lagrangian Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 141, no. 16 (2014): 164123. http://dx.doi.org/10.1063/1.4898803.

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