DOI: 10.1021/jp060815f. Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) Surface

Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) Surface

10.1021/jp060815f

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Di Valentin, C., Pacchioni, G., & Bernasconi, M. (2006). Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) Surface. The Journal of Physical Chemistry B, 110(16), 8357â8362.

Authors 3

Cristiana Di Valentin (first)
Gianfranco Pacchioni (additional)
Marco Bernasconi (additional)

References 40 Referenced 15

Johnson, T. V.SAE Tech. Pap. Ser.2004, SP-1835.
10.1016/0920-5861(95)00173-5 / Catal. Today by Takahashi N. (1996)
10.1016/0926-3373(95)00035-6 / Appl. Catal., B by Bögner W. (1995)
10.1063/1.1313239 / J. Chem. Phys. by Kolmakov A. (2000)
10.1021/jp0127770 / J. Phys. Chem. B by Di Valentin C. (2001)
10.1021/jp970804+ / J. Phys. Chem. B by Acke F. (1997)
10.1021/jp983408f / J. Phys. Chem. B by Acke F. (1999)
10.1021/jp980093v / J. Phys. Chem. B by Snis A. (1998)
10.1016/S0039-6028(96)01334-9 / J. Surf. Sci. by Kantorovich L. N. (1997)
10.1039/f19858101283 / J. Chem. Soc., Faraday Trans. 1 by Platero E. E. (1985)
10.1016/j.susc.2004.03.009 / Surf. Sci. by Di Valentin C. (2004)
10.1021/jp0264578 / J. Phys. Chem. B by Paganini M. C. (2002)
10.1103/PhysRevLett.45.566 / J. Phys. Rev. Lett. by Ceperley D. M. (1980)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. by Car R. (1985)
CPMD, V3.9; Copyright IBM Corp. 1990−2004 and Copyright MPI Stuttgart 1995−2001.
{'key': 'jp060815fb00017/jp060815fb00017_1', 'first-page': '301', 'volume': '1', 'author': 'Marx D.', 'year': '2000', 'journal-title': 'Forschungszentrum Juelich'} / Forschungszentrum Juelich by Marx D. (2000)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troullier N. (1991)
10.1103/PhysRevB.54.1703 / Phys. Rev. B by Goedeker S. (1996)
10.1007/s00214-005-0655-y / Theor. Chem. Acc. by Krack M. (2005)
10.1021/jp036549c / J. Phys. Chem. B by Broqvist P. (2004)
10.1021/jp036323+ / J. Phys. Chem. B by Schneider W. F. (2004)
Habas, M.P.; Dovesi, R.; Lichanot, A.J. Phys. Condens. Matter1998,10, 6897. (10.1088/0953-8984/10/31/008)
{'key': 'jp060815fb00023/jp060815fb00023_1', 'volume-title': 'Crystal Structure', 'author': 'Wyckoff R. W. G.', 'year': '1963'} / Crystal Structure by Wyckoff R. W. G. (1963)
10.1029/GL012i008p00536 / Geophys. Res. Lett. by Bukowinsky M. S. T. (1985)
10.1007/978-1-4757-0961-2 / Molecular Spectra and Molecular Structures by Huber K. P. (1979)
10.1016/0022-2852(83)90204-7 / J. Mol. Spectrosc. by Kukolich S. G. (1983)
{'key': 'jp060815fb00027/jp060815fb00027_1', 'first-page': '54', 'volume': '80', 'author': 'Hardwick J. L.', 'year': '1976', 'journal-title': 'Can. J. Phys.'} / Can. J. Phys. by Hardwick J. L. (1976)
10.1073/pnas.202427399 / Proc. Natl. Acad. Sci. U.S.A. by Laio A. (2002)
10.1103/PhysRevLett.90.238302 / Phys. Rev. Lett. by Iannuzzi M. (2003)
10.1063/1.466433 / J. Chem. Phys. by Stirling A. (1994)
10.1063/1.1619952 / J. Chem. Phys. by The (2003)
10.1021/jp053178m / J. Phys. Chem. B by Broqvist P. (2005)
10.1021/jp053178m / J. Phys. Chem. B by Broqvist P. (2005)
{'key': 'jp060815fb00034/jp060815fb00034_1', 'volume-title': 'Gaussian03', 'author': 'Frisch M. J.', 'year': '2003'} / Gaussian03 by Frisch M. J. (2003)
CRC.Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 2000.
10.1021/jp025996+ / J. Phys. Chem. B by Miletic M. (2003)
Sushko, P. V.; Shluger, A. L.; Baetzold, R. C.; Catlow, C. R. A.J. Phys. Condens. Matter2000,12, 8257. (10.1088/0953-8984/12/38/303)
10.1016/0021-9517(74)90061-X / J. Catal. by Low M. J. D. (1974)
10.1016/0169-4332(96)00299-1 / Appl. Surf. Sci. by Yanagisawa Y. (1996)

Dates

Type	When
Created	19 years, 4 months ago (April 20, 2006, 12:46 a.m.)
Deposited	3 years, 10 months ago (Oct. 16, 2021, 10:18 p.m.)
Indexed	1 year ago (Aug. 7, 2024, 4:30 a.m.)
Issued	19 years, 4 months ago (April 1, 2006)
Published	19 years, 4 months ago (April 1, 2006)
Published Online	19 years, 4 months ago (April 1, 2006)
Published Print	19 years, 4 months ago (April 1, 2006)

Funders 0

None

BibTeX

@article{Di_Valentin_2006, title={Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) Surface}, volume={110}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp060815f}, DOI={10.1021/jp060815f}, number={16}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Di Valentin, Cristiana and Pacchioni, Gianfranco and Bernasconi, Marco}, year={2006}, month=apr, pages={8357–8362} }

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