-
2
-
-
0000254493
-
-
Nakazaki, Y.; Goto, N.; Inui, T. J. Catal. 1992, 136, 141.
-
(1992)
J. Catal.
, vol.136
, pp. 141
-
-
Nakazaki, Y.1
Goto, N.2
Inui, T.3
-
3
-
-
0000323669
-
Ab initio molecular dynamics: Theory and implementation
-
Forschungszentrum Jülich: Jülich; NIC Series 2000
-
Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: Theory and Implementation. In Modern Methods and Algorithms of Quantum Chemistry; Forschungszentrum Jülich: Jülich, 2000; NIC Series 2000, Vol. 1, p 301.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.1
, pp. 301
-
-
Marx, D.1
Hutter, J.2
-
4
-
-
0035915263
-
-
Martínez-Magadán, J. M.; Meléndez-Mercado, S.; Santamaria, R. ChemPhysChem. 2001, 2, 694.
-
(2001)
ChemPhysChem.
, vol.2
, pp. 694
-
-
Martínez-Magadán, J.M.1
Meléndez-Mercado, S.2
Santamaria, R.3
-
7
-
-
0001004665
-
-
Catlow, C. R. A.; Freeman, C. M.; Vessal, B.; Leslie, M. J. Chem. Soc., Faraday Trans. 1991, 87, 1947.
-
(1991)
J. Chem. Soc., Faraday Trans.
, vol.87
, pp. 1947
-
-
Catlow, C.R.A.1
Freeman, C.M.2
Vessal, B.3
Leslie, M.4
-
8
-
-
43949161307
-
-
Horsley, J. A.; Fellmann, J. D.; Derouane, E. G.; Freeman, C. M. J. Catal. 1994, 147, 231.
-
(1994)
J. Catal.
, vol.147
, pp. 231
-
-
Horsley, J.A.1
Fellmann, J.D.2
Derouane, E.G.3
Freeman, C.M.4
-
10
-
-
0037043195
-
-
Horniakova, J.; Mravec, D.; Joffre, J.; Moreau, P. Jour. Mol. Catal. A: Chem. 2002, 185, 249.
-
(2002)
Jour. Mol. Catal. A: Chem.
, vol.185
, pp. 249
-
-
Horniakova, J.1
Mravec, D.2
Joffre, J.3
Moreau, P.4
-
11
-
-
0001628827
-
-
Demontis, P.; Suffritti, G. B.; Tilocca, A. J. Chem. Phys. 1996, 105, 5586.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 5586
-
-
Demontis, P.1
Suffritti, G.B.2
Tilocca, A.3
-
12
-
-
0347377266
-
-
Deem, M. W.; Newsam, J. M.; Creighton, J. A. J. Am. Chem. Soc. 1992, 114, 7198.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7198
-
-
Deem, M.W.1
Newsam, J.M.2
Creighton, J.A.3
-
13
-
-
0028462655
-
-
Teunissen, E. H.; Roetti, C.; Pisani, C.; de Man, A. J. M.; Jansen, A. P. J.; Orlando, R.; van Santen, R. A.; Dovesi, R. Modelling. Simul. Mater. Sci. Eng. 1994, 2, 921-932.
-
(1994)
Modelling. Simul. Mater. Sci. Eng.
, vol.2
, pp. 921-932
-
-
Teunissen, E.H.1
Roetti, C.2
Pisani, C.3
De Man, A.J.M.4
Jansen, A.P.J.5
Orlando, R.6
Van Santen, R.A.7
Dovesi, R.8
-
14
-
-
0000427142
-
-
Vollmer, J. M.; Stefanovich, E. V.; Tuong, T. N. J. Phys. Chem. B 1999, 103, 9415-9422.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 9415-9422
-
-
Vollmer, J.M.1
Stefanovich, E.V.2
Tuong, T.N.3
-
18
-
-
0345491105
-
-
Lee, C.; Yang, N.; Parr, R. G. Phys. Rev. 1988, B37, 785.
-
(1988)
Phys. Rev.
, vol.B37
, pp. 785
-
-
Lee, C.1
Yang, N.2
Parr, R.G.3
-
20
-
-
0003697451
-
-
Pacific Northwest National Laboratory: Richland, Washington
-
Harrison, R. J.; Nichols, J. A.; Straatsma, T. P.; Dupuis, M.; Bylaska, E. J.; Fann, G. I.; Windus, T. L.; Apra, E.; de Jong, W.; Hirata, S.; Hackler, M. T.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Fruchtl, H.; Glendening, E.; Gutowski, M.; Hirao, K.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Nieplocha, J.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wolinski, K.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.1; Pacific Northwest National Laboratory: Richland, Washington, 2002.
-
(2002)
NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.1
-
-
Harrison, R.J.1
Nichols, J.A.2
Straatsma, T.P.3
Dupuis, M.4
Bylaska, E.J.5
Fann, G.I.6
Windus, T.L.7
Apra, E.8
De Jong, W.9
Hirata, S.10
Hackler, M.T.11
Anchell, J.12
Bernholdt, D.13
Borowski, P.14
Clark, T.15
Clerc, D.16
Dachsel, H.17
Deegan, M.18
Dyall, K.19
Elwood, D.20
Fruchtl, H.21
Glendening, E.22
Gutowski, M.23
Hirao, K.24
Hess, A.25
Jaffe, J.26
Johnson, B.27
Ju, J.28
Kendall, R.29
Kobayashi, R.30
Kutteh, R.31
Lin, Z.32
Littlefield, R.33
Long, X.34
Meng, B.35
Nakajima, T.36
Nieplocha, J.37
Niu, S.38
Rosing, M.39
Sandrone, G.40
Stave, M.41
Taylor, H.42
Thomas, G.43
Van Lenthe, J.44
Wolinski, K.45
Wong, A.46
Zhang, Z.47
more..
-
21
-
-
2342653797
-
-
Van Nostrand: London
-
The eigenvectors of the second derivative matrix are the normal modes, whereas the eigenvalues are the vibrational frequencies. If the frequencies correlate closely with the experiment, then the physical properties that depend on the second and first derivatives are expected to be correctly described like, for example, the forces over the nuclei. For more details refer to: Herzberg, G. Molecular Spectra and Molecular Structure 11: Infrared and Roman Spectra of Polyatomic Molecules; Van Nostrand: London, 1951.
-
(1951)
Molecular Spectra and Molecular Structure 11: Infrared and Roman Spectra of Polyatomic Molecules
-
-
Herzberg, G.1
-
23
-
-
84990713796
-
-
Egorov, A.; March, N. H.; Santamaria, R. Int. J. Quantum Chem. 1992, 42, 1641.
-
(1992)
Int. J. Quantum Chem.
, vol.42
, pp. 1641
-
-
Egorov, A.1
March, N.H.2
Santamaria, R.3
|