-
1
-
-
0001363151
-
15N NMR spectroscopy
-
15N NMR spectroscopy. Thermochim. Acta 333 (1999) 121-129
-
(1999)
Thermochim. Acta
, vol.333
, pp. 121-129
-
-
Zeman, S.1
-
2
-
-
33646082984
-
New aspects of initiation reactivities of energetic materials demonstrated on nitramines
-
Zeman S. New aspects of initiation reactivities of energetic materials demonstrated on nitramines. J. Hard Mater. 132 (2006) 155-164
-
(2006)
J. Hard Mater.
, vol.132
, pp. 155-164
-
-
Zeman, S.1
-
3
-
-
62649166916
-
Cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]-imidazole (BCHMX), its properties and initiation reactivity
-
Klasovitý D., Zeman S., Růžička A., Jungová M., and Roháč M. Cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]-imidazole (BCHMX), its properties and initiation reactivity. J. Hard Mater. 164 (2009) 954-961
-
(2009)
J. Hard Mater.
, vol.164
, pp. 954-961
-
-
Klasovitý, D.1
Zeman, S.2
Růžička, A.3
Jungová, M.4
Roháč, M.5
-
5
-
-
55749083861
-
Theoretical DFT, vibrational and structural characterization of 1-propenyl-2-methylbenzimidazole and its isomers
-
Infante-Castillo R., and Hernández-Rivera S.P. Theoretical DFT, vibrational and structural characterization of 1-propenyl-2-methylbenzimidazole and its isomers. J. Mol. Struct. 892 (2008) 477-484
-
(2008)
J. Mol. Struct.
, vol.892
, pp. 477-484
-
-
Infante-Castillo, R.1
Hernández-Rivera, S.P.2
-
6
-
-
58149113056
-
DFT studies of the structure and vibrational and NMR spectra of 1-(2-methylpropenyl)-2-methylbenzimidazole
-
Infante-Castillo R., and Hernández-Rivera S.P. DFT studies of the structure and vibrational and NMR spectra of 1-(2-methylpropenyl)-2-methylbenzimidazole. J. Mol. Struct. 917 (2009) 158-163
-
(2009)
J. Mol. Struct.
, vol.917
, pp. 158-163
-
-
Infante-Castillo, R.1
Hernández-Rivera, S.P.2
-
7
-
-
9644307594
-
Calculations of chemical shieldings: theory and applications
-
Facceli J. Calculations of chemical shieldings: theory and applications. Concept Magn. Reson. A 20 (2004) 42-69
-
(2004)
Concept Magn. Reson. A
, vol.20
, pp. 42-69
-
-
Facceli, J.1
-
8
-
-
0030121844
-
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using Gauge-including atomic orbitals
-
Rauhut G., Puyear S., Wolinski K., and Pulay P. Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using Gauge-including atomic orbitals. J. Phys. Chem. 100 (1996) 6310-6316
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6310-6316
-
-
Rauhut, G.1
Puyear, S.2
Wolinski, K.3
Pulay, P.4
-
9
-
-
1242268874
-
A comparison of models for nuclear magnetic resonance shielding tensors
-
Cheeseman J.R., Trucks G.W., Keith T.A., and Frisch J.M. A comparison of models for nuclear magnetic resonance shielding tensors. J. Chem. Phys. 104 (1996) 5497-5508
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497-5508
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, J.M.4
-
10
-
-
40749094858
-
Self consistent perturbation theory of diamagnetism. A gauge-invariant LCAO method for NMR chemical shifts
-
Ditchfield R. Self consistent perturbation theory of diamagnetism. A gauge-invariant LCAO method for NMR chemical shifts. Mol. Phys. 27 (1974) 789-794
-
(1974)
Mol. Phys.
, vol.27
, pp. 789-794
-
-
Ditchfield, R.1
-
11
-
-
72049125439
-
Calculation of magnetic response properties using a continuous set of gauge transformations
-
Keith T., and Bader R. Calculation of magnetic response properties using a continuous set of gauge transformations. Chem. Phys. Lett. 179 (1993) 479-482
-
(1993)
Chem. Phys. Lett.
, vol.179
, pp. 479-482
-
-
Keith, T.1
Bader, R.2
-
12
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations
-
Dunning T., and Woon D. Gaussian basis sets for use in correlated molecular calculations. J. Chem. Phys. 90 (1995) 1007-1017
-
(1995)
J. Chem. Phys.
, vol.90
, pp. 1007-1017
-
-
Dunning, T.1
Woon, D.2
-
13
-
-
84961979198
-
Continuum solvation models. A new approach to the problem of solute's distribution and cavity boundaries
-
Mennucci B., and Tomasi J. Continuum solvation models. A new approach to the problem of solute's distribution and cavity boundaries. J. Chem. Phys. 106 (1997) 5151-5156
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5151-5156
-
-
Mennucci, B.1
Tomasi, J.2
-
15
-
-
33747636029
-
Theoretical and experimental vibrational and NMR studies of RDX
-
1-8
-
R. Infante-Castillo, S.P. Hernández-Rivera, Theoretical and experimental vibrational and NMR studies of RDX, Proc. SPIE 6201 (2006) 62012F (1-8).
-
(2006)
Proc. SPIE
, vol.6201
-
-
Infante-Castillo, R.1
Hernández-Rivera, S.P.2
-
16
-
-
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., and Pople J.A. GAUSSIAN 03 (Revision A.9) (2003), Gaussian, Inc., Pittsburgh
-
(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..
-
17
-
-
84962418476
-
Chemical shifts calculations on aromatic systems: a comparison of model and basis sets
-
Tormena C., and da Silva G. Chemical shifts calculations on aromatic systems: a comparison of model and basis sets. Chem. Phys. Lett. 398 (2004) 466-470
-
(2004)
Chem. Phys. Lett.
, vol.398
, pp. 466-470
-
-
Tormena, C.1
da Silva, G.2
|