-
4
-
-
33748380919
-
-
Bader, R. F. W.; Johnson, S.; Tang, T.-H.; Popelier, P. L. A. J. Phys. Chem. 1996, 100, 15398.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 15398
-
-
Bader, R.F.W.1
Johnson, S.2
Tang, T.-H.3
Popelier, P.L.A.4
-
6
-
-
0000614303
-
-
Bader, R. F. W. Phys. Rev. 1994, B49, 13348. Proper open systems and their properties are defined by the quantum action principle and are identified with the atoms of chemistry because (i) their properties are characteristic and additive, summing to yield the corresponding values for the total system, and (ii) they are as transferable from one system to another as are the forms of the atoms in real space, that is, as transferable as are their charge distributions. In particular, the atomic and group properties defined in this manner predict the experimentally determined contributions to the volume, energy, polarizability, and magnetic susceptibility in those cases where the group contributions are essentially transferable, as well as additive.
-
(1994)
Phys. Rev.
, vol.B49
, pp. 13348
-
-
Bader, R.F.W.1
-
7
-
-
33745145494
-
-
Bader, R. F. W.; Popelier, P. L. A.; Keith, T. A. Angew. Chem., Int. Ed. Engl. 1994, 33, 620.
-
(1994)
Angew. Chem., Int. Ed. Engl.
, vol.33
, pp. 620
-
-
Bader, R.F.W.1
Popelier, P.L.A.2
Keith, T.A.3
-
8
-
-
0001820170
-
-
Ponec, R.; Strnad, M. Int. J. Quantum Chem. 1994, 50, 43. Ponec, R. Collect. Czech. Chem. Commun. 1994, 59, 505.
-
(1994)
Int. J. Quantum Chem.
, vol.50
, pp. 43
-
-
Ponec, R.1
Strnad, M.2
-
9
-
-
0001820170
-
-
Ponec, R.; Strnad, M. Int. J. Quantum Chem. 1994, 50, 43. Ponec, R. Collect. Czech. Chem. Commun. 1994, 59, 505.
-
(1994)
Collect. Czech. Chem. Commun.
, vol.59
, pp. 505
-
-
Ponec, R.1
-
12
-
-
0012965773
-
-
Cooper, D. L.; Ponec, R.; Thorsteinsson, T.; Raos, G. Int. J. Quantum Chem. 1996, 57, 501.
-
(1996)
Int. J. Quantum Chem.
, vol.57
, pp. 501
-
-
Cooper, D.L.1
Ponec, R.2
Thorsteinsson, T.3
Raos, G.4
-
13
-
-
0040277077
-
-
Nalewajski, R. F.; Koster, A. M.; Jug, K. Theor. Chim. Acta 1993, 85, 463.
-
(1993)
Theor. Chim. Acta
, vol.85
, pp. 463
-
-
Nalewajski, R.F.1
Koster, A.M.2
Jug, K.3
-
14
-
-
84986513726
-
-
Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317.
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 317
-
-
Biegler-König, F.W.1
Bader, R.F.W.2
Tang, T.-H.3
-
15
-
-
84893169025
-
-
GAMESS
-
Schmidt, M. W.; Baldridge, K. K.; Boate, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. GAMESS. J. Comput. Chem. 1993, 14, 1347.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boate, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
17
-
-
26844534384
-
-
Krishan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandreshakar, J.; Spitznagel, G. W.; von Schleyer, P. J. Comput. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
18
-
-
84986468715
-
-
Krishan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandreshakar, J.; Spitznagel, G. W.; von Schleyer, P. J. Comput. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandreshakar, J.2
Spitznagel, G.W.3
Von Schleyer, P.4
-
19
-
-
36549091139
-
-
Krishan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandreshakar, J.; Spitznagel, G. W.; von Schleyer, P. J. Comput. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
21
-
-
0011404930
-
-
Bader, R. F. W.; Streitwieser, A.; Neuhaus, A.; Laidig, K. E.; Speers, P. J. Am. Chem. Soc. 1996, 118, 4959.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 4959
-
-
Bader, R.F.W.1
Streitwieser, A.2
Neuhaus, A.3
Laidig, K.E.4
Speers, P.5
-
24
-
-
33751157179
-
-
Ángyán, I.; Loos, M.; Mayer, I. J. Phys. Chem. 1994, 98, 5244.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 5244
-
-
Ángyán, I.1
Loos, M.2
Mayer, I.3
-
27
-
-
0001273366
-
-
Gatti, C.; MacDougall, P. J.; Bader, R. F. W. J. Chem. Phys. 1988, 88, 3792.
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 3792
-
-
Gatti, C.1
MacDougall, P.J.2
Bader, R.F.W.3
-
30
-
-
0347858842
-
-
Bader, R. F. W.; MacDougall, P. J.; Lau, C. D. H. J. Am. Chem. Soc. 1984, 106, 1594.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 1594
-
-
Bader, R.F.W.1
MacDougall, P.J.2
Lau, C.D.H.3
-
31
-
-
33845278207
-
-
Bader, R. F. W.; Gillespie, R. J.; MacDougall, P. J. J. Am. Chem. Soc. 1988, 110, 7329.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 7329
-
-
Bader, R.F.W.1
Gillespie, R.J.2
MacDougall, P.J.3
-
32
-
-
0001267762
-
-
Gillespie, R. J.; Bayles, D.; Platts, J.; Heard, G. L.; Bader, R. F. W. J. Phys. Chem. A 1998, 102, 3407.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3407
-
-
Gillespie, R.J.1
Bayles, D.2
Platts, J.3
Heard, G.L.4
Bader, R.F.W.5
|