Статті в журналах з теми "Oppenheimer Molecular"
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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 (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 джерелаMojica-Sánchez, Juan Pablo, Tania Isabel Zarate-López, José Manuel Flores-Álvarez, Juan Reyes-Gómez, Kayim Pineda-Urbina, and Zeferino Gómez-Sandoval. "Magnesium oxide clusters as promising candidates for hydrogen storage." Physical Chemistry Chemical Physics 21, no. 41 (2019): 23102–10. http://dx.doi.org/10.1039/c9cp05075b.
Повний текст джерелаCawkwell, M. J., and Anders M. N. Niklasson. "Energy conserving, linear scaling Born-Oppenheimer molecular dynamics." Journal of Chemical Physics 137, no. 13 (October 7, 2012): 134105. http://dx.doi.org/10.1063/1.4755991.
Повний текст джерелаCafiero, Mauricio, and Ludwik Adamowicz. "Molecular structure in non-Born–Oppenheimer quantum mechanics." Chemical Physics Letters 387, no. 1-3 (March 2004): 136–41. http://dx.doi.org/10.1016/j.cplett.2004.02.006.
Повний текст джерелаLin, Lin, Jianfeng Lu, and Sihong Shao. "Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics." Entropy 16, no. 1 (December 27, 2013): 110–37. http://dx.doi.org/10.3390/e16010110.
Повний текст джерелаNiklasson, Anders M. N., Peter Steneteg, Anders Odell, Nicolas Bock, Matt Challacombe, C. J. Tymczak, Erik Holmström, Guishan Zheng, and Valery Weber. "Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation." Journal of Chemical Physics 130, no. 21 (June 7, 2009): 214109. http://dx.doi.org/10.1063/1.3148075.
Повний текст джерелаNottoli, Michele, Benedetta Mennucci, and Filippo Lipparini. "Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA." Physical Chemistry Chemical Physics 22, no. 35 (2020): 19532–41. http://dx.doi.org/10.1039/d0cp03688a.
Повний текст джерелаPeters, Laurens D. M., Jörg Kussmann, and Christian Ochsenfeld. "Efficient and Accurate Born–Oppenheimer Molecular Dynamics for Large Molecular Systems." Journal of Chemical Theory and Computation 13, no. 11 (October 25, 2017): 5479–85. http://dx.doi.org/10.1021/acs.jctc.7b00937.
Повний текст джерелаMalyi, Oleksandr I., Vadym V. Kulish та Clas Persson. "In search of new reconstructions of (001) α-quartz surface: a first principles study". RSC Adv. 4, № 98 (2014): 55599–603. http://dx.doi.org/10.1039/c4ra10726h.
Повний текст джерелаFromsejer, Rasmus, Kurt V. Mikkelsen та Lars Hemmingsen. "Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay". Physical Chemistry Chemical Physics 23, № 45 (2021): 25689–98. http://dx.doi.org/10.1039/d1cp02112e.
Повний текст джерелаMartinez, André, and Vania Sordoni. "On the Born-Oppenheimer approximation of diatomic molecular resonances." Journal of Mathematical Physics 56, no. 10 (October 2015): 102102. http://dx.doi.org/10.1063/1.4933323.
Повний текст джерелаJasper, Ahren W., and Donald G. Truhlar. "Non-Born-Oppenheimer molecular dynamics of Na⋯FH photodissociation." Journal of Chemical Physics 127, no. 19 (November 21, 2007): 194306. http://dx.doi.org/10.1063/1.2798763.
Повний текст джерелаOdell, Anders, Anna Delin, Börje Johansson, Nicolas Bock, Matt Challacombe, and Anders M. N. Niklasson. "Higher-order symplectic integration in Born–Oppenheimer molecular dynamics." Journal of Chemical Physics 131, no. 24 (December 28, 2009): 244106. http://dx.doi.org/10.1063/1.3268338.
Повний текст джерелаNiklasson, Anders M. N. "Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics." Journal of Chemical Theory and Computation 16, no. 6 (May 4, 2020): 3628–40. http://dx.doi.org/10.1021/acs.jctc.0c00264.
Повний текст джерелаGarashchuk, Sophya, John C. Light, and Vitaly A. Rassolov. "The diagonal Born–Oppenheimer correction to molecular dynamical properties." Chemical Physics Letters 333, no. 6 (January 2001): 459–64. http://dx.doi.org/10.1016/s0009-2614(00)01297-5.
Повний текст джерелаWorth, Graham A., and Lorenz S. Cederbaum. "BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection." Annual Review of Physical Chemistry 55, no. 1 (June 2004): 127–58. http://dx.doi.org/10.1146/annurev.physchem.55.091602.094335.
Повний текст джерелаHo, Thi H., Viet Q. Bui, Thang Bach Phan, Yoshiyuki Kawazoe, and Hung M. Le. "Atomistic observation of the collision and migration of Li on MoSe2 and WS2 surfaces through ab initio molecular dynamics." Phys. Chem. Chem. Phys. 19, no. 40 (2017): 27332–42. http://dx.doi.org/10.1039/c7cp05847k.
Повний текст джерелаJalife, Said, Sukanta Mondal, Jose Luis Cabellos, Gerardo Martinez-Guajardo, Maria A. Fernandez-Herrera, and Gabriel Merino. "The cubyl cation rearrangements." Chemical Communications 52, no. 16 (2016): 3403–5. http://dx.doi.org/10.1039/c5cc10568d.
Повний текст джерелаMoqadam, Mahmoud, Enrico Riccardi, Thuat T. Trinh, Anders Lervik, and Titus S. van Erp. "Rare event simulations reveal subtle key steps in aqueous silicate condensation." Physical Chemistry Chemical Physics 19, no. 20 (2017): 13361–71. http://dx.doi.org/10.1039/c7cp01268c.
Повний текст джерелаPino-Rios, Ricardo, Alejandro Vásquez-Espinal, Osvaldo Yañez та William Tiznado. "Searching for double σ- and π-aromaticity in borazine derivatives". RSC Advances 10, № 50 (2020): 29705–11. http://dx.doi.org/10.1039/d0ra05939k.
Повний текст джерелаPaz, José Luis, Eleana Ruiz-Hinojosa, Ysaias Alvarado, Luis Lascano, Lenys Fernández, Patricio Espinoza-Montero, and César Costa-Vera. "Ecuaciones de Bloch Ópticas en Sistemas Complejos con Acoplamiento Intramolecular." Revista Politécnica 46, no. 2 (November 1, 2020): 29–38. http://dx.doi.org/10.33333/rp.vol46n2.03.
Повний текст джерелаPolack, Étienne, Geneviève Dusson, Benjamin Stamm, and Filippo Lipparini. "Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics." Journal of Chemical Theory and Computation 17, no. 11 (October 8, 2021): 6965–73. http://dx.doi.org/10.1021/acs.jctc.1c00751.
Повний текст джерелаTachibana, Akitomo, and Toshihiro Iwai. "Complete molecular Hamiltonian based on the Born-Oppenheimer adiabatic approximation." Physical Review A 33, no. 4 (April 1, 1986): 2262–69. http://dx.doi.org/10.1103/physreva.33.2262.
Повний текст джерелаHogreve, H. "Monotonicity of Born-Oppenheimer electronic energies for excited molecular states." Journal of Physics A: Mathematical and General 26, no. 1 (January 7, 1993): 159–70. http://dx.doi.org/10.1088/0305-4470/26/1/017.
Повний текст джерелаWang, Lee-Ping, and Chenchen Song. "Car–Parrinello Monitor for More Robust Born–Oppenheimer Molecular Dynamics." Journal of Chemical Theory and Computation 15, no. 8 (July 18, 2019): 4454–67. http://dx.doi.org/10.1021/acs.jctc.9b00439.
Повний текст джерелаVértesi, T., Á. Vibók, G. J. Halász, and M. Baer. "The Berry phase revisited: application to Born–Oppenheimer molecular systems." Journal of Physics B: Atomic, Molecular and Optical Physics 37, no. 23 (November 23, 2004): 4603–20. http://dx.doi.org/10.1088/0953-4075/37/23/003.
Повний текст джерелаSun, Tao, and Renata M. Wentzcovitch. "Direct determination of electric current in Born–Oppenheimer molecular dynamics." Chemical Physics Letters 554 (December 2012): 15–19. http://dx.doi.org/10.1016/j.cplett.2012.10.052.
Повний текст джерелаSutcliffe, B. T., and R. Guy Woolley. "Comment on ‘Molecular structure in non-Born–Oppenheimer quantum mechanics’." Chemical Physics Letters 408, no. 4-6 (June 2005): 445–47. http://dx.doi.org/10.1016/j.cplett.2005.04.022.
Повний текст джерелаRetegan, Marius, Marilia Martins-Costa, and Manuel F. Ruiz-López. "Free energy calculations using dual-level Born–Oppenheimer molecular dynamics." Journal of Chemical Physics 133, no. 6 (August 14, 2010): 064103. http://dx.doi.org/10.1063/1.3466767.
Повний текст джерелаBubin, Sergiy, and Ludwik Adamowicz. "Non-Born–Oppenheimer study of positronic molecular systems: e+LiH." Journal of Chemical Physics 120, no. 13 (April 2004): 6051–55. http://dx.doi.org/10.1063/1.1651056.
Повний текст джерелаEstácio, Sílvia Gomes, and B. J. Costa Cabral. "Born–Oppenheimer molecular dynamics of phenol in a water cluster." Chemical Physics Letters 456, no. 4-6 (May 2008): 170–75. http://dx.doi.org/10.1016/j.cplett.2008.03.035.
Повний текст джерелаLefebvre, R., and M. Garcia Sucre. "Born-oppenheimer approach to the vibronic structure of molecular dimers." International Journal of Quantum Chemistry 1, S1 (June 18, 2009): 339–50. http://dx.doi.org/10.1002/qua.560010640.
Повний текст джерелаKumar, Manoj, Jie Zhong, Joseph S. Francisco, and Xiao C. Zeng. "Criegee intermediate-hydrogen sulfide chemistry at the air/water interface." Chemical Science 8, no. 8 (2017): 5385–91. http://dx.doi.org/10.1039/c7sc01797a.
Повний текст джерелаBorodin, Oleg, Marco Olguin, P. Ganesh, Paul R. C. Kent, Joshua L. Allen, and Wesley A. Henderson. "Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry." Physical Chemistry Chemical Physics 18, no. 1 (2016): 164–75. http://dx.doi.org/10.1039/c5cp05121e.
Повний текст джерелаDOLTSINIS, NIKOS L., and DOMINIK MARX. "FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS." Journal of Theoretical and Computational Chemistry 01, no. 02 (October 2002): 319–49. http://dx.doi.org/10.1142/s0219633602000257.
Повний текст джерелаLaktionov, Andrey, Emilie Chemineau-Chalaye, and Tomasz A. Wesolowski. "Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations." Physical Chemistry Chemical Physics 18, no. 31 (2016): 21069–78. http://dx.doi.org/10.1039/c6cp00497k.
Повний текст джерелаMiller, Johanna L. "A solid-state failure of the Born–Oppenheimer approximation." Physics Today 76, no. 2 (February 1, 2023): 16–17. http://dx.doi.org/10.1063/pt.3.5172.
Повний текст джерелаMahé, Jérôme, Sander Jaeqx, Anouk M. Rijs, and Marie-Pierre Gaigeot. "Can far-IR action spectroscopy combined with BOMD simulations be conformation selective?" Physical Chemistry Chemical Physics 17, no. 39 (2015): 25905–14. http://dx.doi.org/10.1039/c5cp01518a.
Повний текст джерелаHerbert, John M., and Martin Head-Gordon. "Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation." Physical Chemistry Chemical Physics 7, no. 18 (2005): 3269. http://dx.doi.org/10.1039/b509494a.
Повний текст джерелаFonseca, A. C., and M. T. Pena. "Faddeev-Born-Oppenheimer equations for molecular three-body systems: Application toH2+." Physical Review A 36, no. 10 (November 1, 1987): 4585–603. http://dx.doi.org/10.1103/physreva.36.4585.
Повний текст джерелаSimmen, Benjamin, Edit Mátyus, and Markus Reiher. "Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory." Journal of Chemical Physics 141, no. 15 (October 21, 2014): 154105. http://dx.doi.org/10.1063/1.4897632.
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