-
2
-
-
0031274946
-
Ab initio and non-local density functional study of 1,3,5-trinitro-s- triazine (RDX) conformers
-
Rice, B.M., and P. D. Chabalowski. Ab initio and non-local density functional study of 1,3,5-trinitro-s-triazine (RDX) conformers; J. Phys. Chem. 101A (46): 8720-8726 (1997).
-
(1997)
J. Phys. Chem.
, vol.101 A
, Issue.46
, pp. 8720-8726
-
-
Rice, B.M.1
Chabalowski, P.D.2
-
3
-
-
0037206716
-
Reinvestigation of the gas-phase structures using density functional theory predictions of electron-scattering intensities
-
Rice, B.M.; and Vladimiroff, T.; Reinvestigation of the gas-phase structures using density functional theory predictions of electron-scattering intensities; J. Phys. Chem. 106A (43): 10437-10443 (2002).
-
(2002)
J. Phys. Chem.
, vol.106 A
, Issue.43
, pp. 10437-10443
-
-
Rice, B.M.1
Vladimiroff, T.2
-
4
-
-
0001218017
-
Molecular conformation of 1,3,5-trinitrohexahydro-s-triazine (RDX) in solution
-
Filhol, A.; Clement, C.; Forel, M.T.; Pavot, J.; Rey-Lafon, M.; Richoux, G.; Trinquecoste, C. and Cherville, J.; Molecular conformation of 1,3,5-trinitrohexahydro-s-triazine (RDX) in solution. J. Phys. Chem. 75(13): 2056-2060 (1971).
-
(1971)
J. Phys. Chem.
, vol.75
, Issue.13
, pp. 2056-2060
-
-
Filhol, A.1
Clement, C.2
Forel, M.T.3
Pavot, J.4
Rey-Lafon, M.5
Richoux, G.6
Trinquecoste, C.7
Cherville, J.8
-
5
-
-
0001501596
-
Comparison of the molecular structure of hexahydro-1,3,5-trinitro-s- triazine in the vapor, solution, and solid phases
-
Karpowicz, R.J. and Brill, T.B.; Comparison of the molecular structure of hexahydro-1,3,5-trinitro-s-triazine in the vapor, solution, and solid phases; J. Phys. Chem. 88(3) 348-352 (1984).
-
(1984)
J. Phys. Chem.
, vol.88
, Issue.3
, pp. 348-352
-
-
Karpowicz, R.J.1
Brill, T.B.2
-
6
-
-
3142679543
-
Vibrational spectroscopy study of β and α RDX deposits
-
Torres, P.; Mercado, L.; Cotte, I.; Hernandez, S.P.; Mina, N.; Santana, A.; Chamberlain, R.T.; Lareau, R. and Castro, M.E.; "Vibrational Spectroscopy Study of β and α RDX Deposits", J. Phys. Chem. B, 108: 8799-8805 (2004).
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 8799-8805
-
-
Torres, P.1
Mercado, L.2
Cotte, I.3
Hernandez, S.P.4
Mina, N.5
Santana, A.6
Chamberlain, R.T.7
Lareau, R.8
Castro, M.E.9
-
7
-
-
84873055189
-
-
Wiley & Sons, Inc. New York
-
Henre, W.H.; Radom, L.; Schleyer, P.R. and Pople, J.A.; Ab initio molecular orbital theory; Wiley & Sons, Inc. New York (1986).
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Henre, W.H.1
Radom, L.2
Schleyer, P.R.3
Pople, J.A.4
-
8
-
-
1542362583
-
Theoretical and experimental NMR chemical shifts of norsanguinarine and norcherythrine
-
Toušek J.; Mareck, R. and Dostál, J.; Theoretical and experimental NMR chemical shifts of norsanguinarine and norcherythrine; J. Mol. Struct 689: 115-120 (2004).
-
(2004)
J. Mol. Struct
, vol.689
, pp. 115-120
-
-
Toušek, J.1
Mareck, R.2
Dostál, J.3
-
10
-
-
0141704726
-
-
Gaussian, Inc., Pittsburgh
-
Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, Jr. J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J; Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A.; GAUSSIAN 03 (Revision A.9), Gaussian, Inc., Pittsburgh (2003).
-
(2003)
GAUSSIAN 03 (Revision A.9)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.G.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
11
-
-
1242268874
-
A comparison of models for calculating nuclear magnetic resonance shielding tensors
-
Chesseman, J.; Trucks, G.; Keith, T. and Frisch, M.J.; A comparison of models for calculating nuclear magnetic resonance shielding tensors; J. Chem. Phys. 104; 5497-5509 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497-5509
-
-
Chesseman, J.1
Trucks, G.2
Keith, T.3
Frisch, M.J.4
-
12
-
-
0001349841
-
Density functional vibrational analysis using wavenumber-linear scale factors
-
Hiroshi, Y. and Akito, E.; Density functional vibrational analysis using wavenumber-linear scale factors; Chem. Phys. Lett. 325, 477-483 (2000).
-
(2000)
Chem. Phys. Lett.
, vol.325
, pp. 477-483
-
-
Hiroshi, Y.1
Akito, E.2
-
13
-
-
0142106457
-
Scaled DFT chemical shieldings
-
Chesnut, D.B.; Scaled DFT chemical shieldings; Chem. Phys. Lett. 380: 251-257 (2003).
-
(2003)
Chem. Phys. Lett.
, vol.380
, pp. 251-257
-
-
Chesnut, D.B.1
|