-
1
-
-
0001468756
-
-
Makri N.; Miller W.H. J. Chem. Phys. 1989, 91, 4026; Swell T.D.; Guo Y.; Thompson D.L. J. Chem. Phys. 1995, 103, 8557, and reference therein.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 4026
-
-
Makri, N.1
Miller, W.H.2
-
2
-
-
0002600749
-
-
and reference therein
-
Makri N.; Miller W.H. J. Chem. Phys. 1989, 91, 4026; Swell T.D.; Guo Y.; Thompson D.L. J. Chem. Phys. 1995, 103, 8557, and reference therein.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8557
-
-
Swell, T.D.1
Guo, Y.2
Thompson, D.L.3
-
6
-
-
0042562325
-
-
Jing X.; Troullier N.; Dean D.; Binggeli N.; Chelikowsky J. R.; Wu K.; Saad Y. Phys. Rev. 1994, B50, 122234.
-
(1994)
Phys. Rev.
, vol.B50
, pp. 122234
-
-
Jing, X.1
Troullier, N.2
Dean, D.3
Binggeli, N.4
Chelikowsky, J.R.5
Wu, K.6
Saad, Y.7
-
11
-
-
84962339874
-
-
Wei D.; Salahub D. R. Chem. Phys. Lett. 1994, 224, 291; J. Chem. Phys., 1994, 101, 7633.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 7633
-
-
-
15
-
-
0042113153
-
-
Kohn W.; Sham L. J. Phys. Rev. 1965, 140A, 1133; Hohenberg P.; Kohn W. Phys. Rev. 1964, 136B, 864.
-
(1965)
Phys. Rev.
, vol.140 A
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
16
-
-
10644250257
-
-
Kohn W.; Sham L. J. Phys. Rev. 1965, 140A, 1133; Hohenberg P.; Kohn W. Phys. Rev. 1964, 136B, 864.
-
(1964)
Phys. Rev.
, vol.136 B
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
19
-
-
0347286041
-
-
Ph.D. Thesis, Université de Montréal
-
(b) St-Amant A. Ph.D. Thesis, Université de Montréal (1992);
-
(1992)
-
-
St-Amant, A.1
-
20
-
-
0346024712
-
-
deMon Software, University of Montreal
-
deMon-KS version 1.2, Andzelm J.W.; Casida M.E.; Koester A.; Proynov E.; St-Amant A; Salahub D.R.; Duarte H.; Godbout N.; Guan J.; Jamorski C.; M. Leboeuf, V. Malkin, O. Malkina, F. Sim, and A. Vela, deMon Software, University of Montreal, 1995.
-
(1995)
-
-
Andzelm, J.W.1
Casida, M.E.2
Koester, A.3
Proynov, E.4
St-Amant, A.5
Salahub, D.R.6
Duarte, H.7
Godbout, N.8
Guan, J.9
Jamorski, C.10
Leboeuf, M.11
Malkin, V.12
Malkina, O.13
Sim, F.14
Vela, A.15
-
25
-
-
18144378706
-
-
Perdew J.P. Phys. Rev. 1986, B33, 8800; 1986, B34, 7406.
-
(1986)
Phys. Rev.
, vol.B33
, pp. 8800
-
-
Perdew, J.P.1
-
26
-
-
18144378706
-
-
Perdew J.P. Phys. Rev. 1986, B33, 8800; 1986, B34, 7406.
-
(1986)
, vol.B34
, pp. 7406
-
-
-
33
-
-
0040881756
-
-
Schmidt S.C.; Shaner J.W.; Samara G.A.; Ross M. Eds; AIP Press: New York
-
Belak J. High-Pressure Science and Technology, Schmidt S.C.; Shaner J.W.; Samara G.A.; Ross M. Eds; AIP Press: New York, 1994, P.1063.
-
(1994)
High-Pressure Science and Technology
, pp. 1063
-
-
Belak, J.1
-
38
-
-
33751158679
-
-
Luth K.; Scheiner S. J. Phys. Chem. 1994, 98, 3582; Wiberg K.B.; Ochterski J. Streitwieser A. J. Am. Chem. Soc. 1996, 118, 8291; Sim S.; St-Amant A.; Salahub D.R. J. Am. Chem. Soc. 1992, 114, 4391, reference therein.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 3582
-
-
Luth, K.1
Scheiner, S.2
-
39
-
-
84962359815
-
-
Luth K.; Scheiner S. J. Phys. Chem. 1994, 98, 3582; Wiberg K.B.; Ochterski J. Streitwieser A. J. Am. Chem. Soc. 1996, 118, 8291; Sim S.; St-Amant A.; Salahub D.R. J. Am. Chem. Soc. 1992, 114, 4391, reference therein.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 8291
-
-
Wiberg, K.B.1
Ochterski, J.2
Streitwieser, A.3
-
40
-
-
0001042824
-
-
reference therein
-
Luth K.; Scheiner S. J. Phys. Chem. 1994, 98, 3582; Wiberg K.B.; Ochterski J. Streitwieser A. J. Am. Chem. Soc. 1996, 118, 8291; Sim S.; St-Amant A.; Salahub D.R. J. Am. Chem. Soc. 1992, 114, 4391, reference therein.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4391
-
-
Sim, S.1
St-Amant, A.2
Salahub, D.R.3
-
44
-
-
0003914393
-
-
NATO ASI series, Avery J.; Herschbach D. Tsipis C. Eds, Kluwer: Dordrecht
-
Proynov E.I; Vela A.; Ruiz E.; Salahub D.R. New Methods in Quantum Theory, NATO ASI series, Avery J.; Herschbach D. Tsipis C. Eds, Kluwer: Dordrecht, 1995.
-
(1995)
New Methods in Quantum Theory
-
-
Proynov, E.I.1
Vela, A.2
Ruiz, E.3
Salahub, D.R.4
-
46
-
-
0001031179
-
A Theoretical Perspective of Dynamics, Structure, and Thermodynamics
-
John Wiley and Sond: New York
-
Brooks C. L. III; Pettit M.; Karplus M. Proteins, A Theoretical Perspective of Dynamics, Structure, and Thermodynamics, in Advances in Chemical Physics; John Wiley and Sond: New York, 1988; Vol. 71.
-
(1988)
Advances in Chemical Physics
, vol.71
-
-
Brooks C.L. III1
Pettit, M.2
Proteins, K.M.3
-
54
-
-
0346655850
-
-
User Guide, Biosym/MSI, 9685 Scranton Road, San Diego, CA 92121-3752
-
User Guide, Biosym/MSI, 9685 Scranton Road, San Diego, CA 92121-3752.
-
-
-
-
57
-
-
36449002758
-
-
Guan J.; Duffy P.; Carter J.T.; Chong D.P; Casida K.; Casida M.E.; Wrinn M. J. Chem. Phys. 1993, 98, 4753.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 4753
-
-
Guan, J.1
Duffy, P.2
Carter, J.T.3
Chong, D.P.4
Casida, K.5
Casida, M.E.6
Wrinn, M.7
-
58
-
-
0004067382
-
-
Pullman B. Eds; Reidel: Dordrecht, Holland
-
Berendsen H.J.C; Postma J.P.M; von Gunsteren W.F.; Hermans J. in Intermolecular Forces, Pullman B. Eds; Reidel: Dordrecht, Holland, 1981, P. 331.
-
(1981)
Intermolecular Forces
, pp. 331
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Von Gunsteren, W.F.3
Hermans, J.4
-
60
-
-
0000404501
-
-
Coulson C.A.; Eisenberg D. Proc. R. Soc. London, Ser A 1966, 291, 445; Whalley W. Chem. Phys. Lett. 1978, 53, 449.
-
(1966)
Proc. R. Soc. London, Ser A
, vol.291
, pp. 445
-
-
Coulson, C.A.1
Eisenberg, D.2
-
61
-
-
0000921674
-
-
Coulson C.A.; Eisenberg D. Proc. R. Soc. London, Ser A 1966, 291, 445; Whalley W. Chem. Phys. Lett. 1978, 53, 449.
-
(1978)
Chem. Phys. Lett.
, vol.53
, pp. 449
-
-
Whalley, W.1
|