-
1
-
-
0000932033
-
Nonequilibrium solvation: an ab initio quantum-mechanical method in the continuum cavity model approximation
-
Aguilar M.A., Olivares F.J., and Tomasi J. Nonequilibrium solvation: an ab initio quantum-mechanical method in the continuum cavity model approximation. J. Chem. Phys. 98 (1993) 7375-7384
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7375-7384
-
-
Aguilar, M.A.1
Olivares, F.J.2
Tomasi, J.3
-
2
-
-
84961985847
-
Quantum calculation of molecular energies and energy gradients in solution by a conducor solvent mode
-
Barone V., and Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conducor solvent mode. J. Phys. Chem. A 102 (1998) 1995-2001
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1995-2001
-
-
Barone, V.1
Cossi, M.2
-
3
-
-
23844500400
-
A theoretical, spectroscopic, and photophysical study of 2.7-carbazolenevinylene-based conjugated derivatives
-
Bellete M., Morin J.F., Leclerc M., and Durocher G. A theoretical, spectroscopic, and photophysical study of 2.7-carbazolenevinylene-based conjugated derivatives. J. Phys. Chem. A 109 (2005) 6953-6959
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6953-6959
-
-
Bellete, M.1
Morin, J.F.2
Leclerc, M.3
Durocher, G.4
-
4
-
-
0000287603
-
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold
-
Casda M.E., Jamorski C., Casida K.C., and Salahub D.R. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J. Chem. Phys. 108 (1998) 4439-4449
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4439-4449
-
-
Casda, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
5
-
-
84962436409
-
Time-dependent density functional theory investigation of the ground and excited states of coumatins 102, 152, 153 and 343
-
Cave R.J., Edward W., and Castner Jr. Time-dependent density functional theory investigation of the ground and excited states of coumatins 102, 152, 153 and 343. J. Phys. Chem. A 106 (2002) 12117-12123
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 12117-12123
-
-
Cave, R.J.1
Edward, W.2
Castner, Jr.3
-
6
-
-
0033905320
-
Current, new and future treatments in dyslipidaemia and atherosclerosis
-
Chong P.H., and Bachenheimer B.S. Current, new and future treatments in dyslipidaemia and atherosclerosis. Drugs 60 (2000) 55-93
-
(2000)
Drugs
, vol.60
, pp. 55-93
-
-
Chong, P.H.1
Bachenheimer, B.S.2
-
7
-
-
84962426273
-
Time-dependent density functional theory for molecules in liquid solutions
-
Cossi M., and Barone V. Time-dependent density functional theory for molecules in liquid solutions. J. Chem. Phys. 115 (2001) 4708-4717
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4708-4717
-
-
Cossi, M.1
Barone, V.2
-
8
-
-
84962359221
-
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
-
Cossi M., Barone V., Cammi R., and Tomasi J. Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chem. Phys. Lett. 255 (1996) 327-335
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 327-335
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
9
-
-
0032502372
-
Ab initio study of ionic solutions by a polarizable continuum dielectric model
-
Cossi M., Barone V., Mennucci B., and Tomasi J. Ab initio study of ionic solutions by a polarizable continuum dielectric model. Chem. Phys Lett. 286 (1998) 253-260
-
(1998)
Chem. Phys Lett.
, vol.286
, pp. 253-260
-
-
Cossi, M.1
Barone, V.2
Mennucci, B.3
Tomasi, J.4
-
10
-
-
1542356431
-
Solvent effects. 5. Influence of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field calculations
-
Foresman J.B., Keith T.A., Wiberg K.B., Snoonian J., and Frisch M.J. Solvent effects. 5. Influence of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field calculations. J. Phys. Chem. 100 (1996) 16098-16104
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16098-16104
-
-
Foresman, J.B.1
Keith, T.A.2
Wiberg, K.B.3
Snoonian, J.4
Frisch, M.J.5
-
11
-
-
0037153257
-
A theoretical investigation of the ground and excited states of selected Ru and Os polypyridyl molecular dyes
-
Guillemoles J.-F., Barone V., Joubert L., and Admo C. A theoretical investigation of the ground and excited states of selected Ru and Os polypyridyl molecular dyes. J. Phys. Chem. A 106 (2002) 11354-11360
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 11354-11360
-
-
Guillemoles, J.-F.1
Barone, V.2
Joubert, L.3
Admo, C.4
-
13
-
-
13444292466
-
Solvatochromism of a novel betaine dye derived from purine
-
Masternak. A., Wenska G., Milecki J., Skalski B., and Franzen S. Solvatochromism of a novel betaine dye derived from purine. J. Phys. Chem. 109 (2005) 759-766
-
(2005)
J. Phys. Chem.
, vol.109
, pp. 759-766
-
-
Masternak., A.1
Wenska, G.2
Milecki, J.3
Skalski, B.4
Franzen, S.5
-
14
-
-
0033951833
-
Treatment of dyslipidaemias in patients with established vascular disease: a revival of the fibrates
-
Milionis H.J., Elisaf M.S., and Mikhailidis D.P. Treatment of dyslipidaemias in patients with established vascular disease: a revival of the fibrates. Curr. Med. Res. Opin. 16 (2000) 21-32
-
(2000)
Curr. Med. Res. Opin.
, vol.16
, pp. 21-32
-
-
Milionis, H.J.1
Elisaf, M.S.2
Mikhailidis, D.P.3
-
15
-
-
33746365133
-
TD-DFT investigation of the UV spectra of pyranone derivatives
-
Preat J., Jacquemin D., walthelet V., Andre J.M., and Perpete E.A. TD-DFT investigation of the UV spectra of pyranone derivatives. J. Phys. Chem. A 110 (2006) 8144-8150
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 8144-8150
-
-
Preat, J.1
Jacquemin, D.2
walthelet, V.3
Andre, J.M.4
Perpete, E.A.5
-
16
-
-
23944503264
-
Novel 2 3-dihydrobenzofuran-2-carboxylic acids: highly potent and subtype-selective PPARαagonists with potent hypolipidemic activity
-
Shi G.Q., Dropinski J.F., Zhang Y., Santini C., et al. Novel 2 3-dihydrobenzofuran-2-carboxylic acids: highly potent and subtype-selective PPARαagonists with potent hypolipidemic activity. J. Med. Chem. 48 (2005) 5589-5599
-
(2005)
J. Med. Chem.
, vol.48
, pp. 5589-5599
-
-
Shi, G.Q.1
Dropinski, J.F.2
Zhang, Y.3
Santini, C.4
-
17
-
-
0032533083
-
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
-
Stratmann R.E., Scuseria G.E., and Frisch M.J. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J. Chem. Phys. 109 (1998) 8218-8224
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
18
-
-
84962464468
-
Time-Dependent density functional theory investigation of electronic excited states of tetraoxaporphyrin dication and porphycene
-
Wan J., Ren Y.L., Wu J.M., and Xu X. Time-Dependent density functional theory investigation of electronic excited states of tetraoxaporphyrin dication and porphycene. J. Phys. Chem. A 108 (2004) 9453-9460
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9453-9460
-
-
Wan, J.1
Ren, Y.L.2
Wu, J.M.3
Xu, X.4
-
19
-
-
0542430115
-
Solvent effects 3 Tautomeric equilibria of formamide and 2-pyridonge in the gas phase and solution. An ab initio SCRF study
-
Wong M.W., Frisch M.J., and Wiberg K.B. Solvent effects 3 Tautomeric equilibria of formamide and 2-pyridonge in the gas phase and solution. An ab initio SCRF study. J. Am. Chem. Soc. 114 (1992) 1645-1652
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 1645-1652
-
-
Wong, M.W.1
Frisch, M.J.2
Wiberg, K.B.3
|