-
1
-
-
84988129057
-
-
JCCHDD 0192-8651,. 10.1002/jcc.540100208
-
J. J. P. Stewart, J. Comput. Chem. JCCHDD 0192-8651 10, 209 (1989). 10.1002/jcc.540100208
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209
-
-
Stewart, J.J.P.1
-
2
-
-
0842341771
-
-
JACSAT 0002-7863,. 10.1021/ja00299a024
-
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. JACSAT 0002-7863 107, 3902 (1985). 10.1021/ja00299a024
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
3
-
-
28844487058
-
2 molecule using the MOB-SCI strategy
-
DOI 10.1088/0953-4075/38/24/003, PII S0953407505069130, 003
-
R. F. da Costa, F. da Paixao, and M. A. P. Lima, J. Phys. B JPAPEH 0953-4075 38, 4363 (2005). 10.1088/0953-4075/38/24/003 (Pubitemid 41768683)
-
(2005)
Journal of Physics B: Atomic, Molecular and Optical Physics
, vol.38
, Issue.24
, pp. 4363-4378
-
-
Da Costa, R.F.1
Da Paixao, F.J.2
Lima, M.A.P.3
-
4
-
-
0033633272
-
-
PSSBBD 0370-1972,. 10.1002/(SICI)1521-3951(200001)217:1<357::AID- PSSB357>3.0.CO;2-J
-
M. Elstner, T. Frauenheim, E. Kaxiras, G. Seifert, and S. Suhai, Phys. Status Solidi B PSSBBD 0370-1972 217, 357 (2000). 10.1002/(SICI)1521- 3951(200001)217:1<357::AID-PSSB357>3.0.CO;2-J
-
(2000)
Phys. Status Solidi B
, vol.217
, pp. 357
-
-
Elstner, M.1
Frauenheim, T.2
Kaxiras, E.3
Seifert, G.4
Suhai, S.5
-
5
-
-
0001257583
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.51.12947
-
D. Porezag, T. Frauenheim, T. Kohler, G. Seifert, and R. Kaschner, Phys. Rev. B PRBMDO 0163-1829 51, 12947 (1995). 10.1103/PhysRevB.51.12947
-
(1995)
Phys. Rev. B
, vol.51
, pp. 12947
-
-
Porezag, D.1
Frauenheim, T.2
Kohler, T.3
Seifert, G.4
Kaschner, R.5
-
6
-
-
0020545505
-
Semi-Empirical tight-binding theory of the electronic structure of semiconductors
-
DOI 10.1016/0022-3697(83)90064-1
-
P. Vogl, H. P. Hjalmarson, and J. D. Dow, J. Phys. Chem. Solids JPCSAW 0022-3697 44, 365 (1983). 10.1016/0022-3697(83)90064-1 (Pubitemid 13543496)
-
(1983)
Journal of Physics and Chemistry of Solids
, vol.44
, Issue.5
, pp. 365-378
-
-
Vogl, P.1
Hjalmarson Harold, P.2
Dow John, D.3
-
7
-
-
35949043929
-
-
JPSOAW 0022-3719,. 10.1088/0022-3719/6/23/014
-
F. Casula and D. R. Edmondson, J. Phys. C JPSOAW 0022-3719 6, 3403 (1973). 10.1088/0022-3719/6/23/014
-
(1973)
J. Phys. C
, vol.6
, pp. 3403
-
-
Casula, F.1
Edmondson, D.R.2
-
8
-
-
0002639455
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(00)00691-6
-
G. Granucci and A. Toniolo, Chem. Phys. Lett. CHPLBC 0009-2614 325, 79 (2000). 10.1016/S0009-2614(00)00691-6
-
(2000)
Chem. Phys. Lett.
, vol.325
, pp. 79
-
-
Granucci, G.1
Toniolo, A.2
-
9
-
-
0035933398
-
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
-
DOI 10.1063/1.1376633
-
G. Granucci, M. Persico, and A. Toniolo, J. Chem. Phys. JCPSA6 0021-9606 114, 10608 (2001). 10.1063/1.1376633 (Pubitemid 32611154)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.24
, pp. 10608-10615
-
-
Granucci, G.1
Persico, M.2
Toniolo, A.3
-
10
-
-
0037046714
-
Optimization of conical intersections with floating occupation semiempirical configuration interaction wave functions
-
DOI 10.1021/jp014289y
-
A. Toniolo, M. Ben-Nun, and T. J. Martinez, J. Phys. Chem. A JPCAFH 1089-5639 106, 4679 (2002). 10.1021/jp014289y (Pubitemid 35290058)
-
(2002)
Journal of Physical Chemistry A
, vol.106
, Issue.18
, pp. 4679-4689
-
-
Toniolo, A.1
Ben-Nun, M.2
Martinez, T.J.3
-
11
-
-
0034245554
-
-
JCPSA6 0021-9606,. 10.1063/1.482020
-
H. H. Heinze, A. Gorling, and N. Rosch, J. Chem. Phys. JCPSA6 0021-9606 113, 2088 (2000). 10.1063/1.482020
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 2088
-
-
Heinze, H.H.1
Gorling, A.2
Rosch, N.3
-
12
-
-
0034225481
-
-
JCPSA6 0021-9606,. 10.1063/1.481770
-
V. Chernyak, M. F. Schulz, S. Mukamel, S. Tretiak, and E. V. Tsiper, J. Chem. Phys. JCPSA6 0021-9606 113, 36 (2000). 10.1063/1.481770
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 36
-
-
Chernyak, V.1
Schulz, M.F.2
Mukamel, S.3
Tretiak, S.4
Tsiper, E.V.5
-
13
-
-
49149132783
-
-
CMPHC2 0301-0104,. 10.1016/0301-0104(81)85148-8
-
A. P. Hitchcock and C. E. Brion, Chem. Phys. CMPHC2 0301-0104 61, 281 (1981). 10.1016/0301-0104(81)85148-8
-
(1981)
Chem. Phys.
, vol.61
, pp. 281
-
-
Hitchcock, A.P.1
Brion, C.E.2
-
14
-
-
28344435957
-
Efficient linear-response method circumventing the exchange-correlation kernel: Theory for molecular conductance under finite bias
-
DOI 10.1063/1.2121607, 204105
-
D. Neuhauser and R. Baer, J. Chem. Phys. JCPSA6 0021-9606 123, 204105 (2005). 10.1063/1.2121607 (Pubitemid 41721249)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.20
, pp. 1-6
-
-
Neuhauser, D.1
Baer, R.2
-
15
-
-
10844278993
-
Real-time linear response for time-dependent density-functional theory
-
DOI 10.1063/1.1808412
-
R. Baer and D. Neuhauser, J. Chem. Phys. JCPSA6 0021-9606 121, 9803 (2004). 10.1063/1.1808412 (Pubitemid 40001634)
-
(2004)
Journal of Chemical Physics
, vol.121
, Issue.20
, pp. 9803-9807
-
-
Baer, R.1
Neuhauser, D.2
-
16
-
-
0032533083
-
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
-
DOI 10.1063/1.477483, PII S0021960698306431
-
R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. JCPSA6 0021-9606 109, 8218 (1998). 10.1063/1.477483 (Pubitemid 128672179)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.19
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
17
-
-
0000136207
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(99)00137-2
-
S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 302, 375 (1999). 10.1016/S0009-2614(99)00137-2
-
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 375
-
-
Hirata, S.1
Head-Gordon, M.2
-
18
-
-
0005109240
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(76)85252-9
-
P. J. Hay and D. C. Cartwright, Chem. Phys. Lett. CHPLBC 0009-2614 41, 80 (1976). 10.1016/0009-2614(76)85252-9
-
(1976)
Chem. Phys. Lett.
, vol.41
, pp. 80
-
-
Hay, P.J.1
Cartwright, D.C.2
-
19
-
-
24444468650
-
-
JACSAT 0002-7863,. 10.1021/ja00457a004
-
M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. JACSAT 0002-7863 99, 4899 (1977). 10.1021/ja00457a004
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4899
-
-
Dewar, M.J.S.1
Thiel, W.2
-
21
-
-
33745842472
-
-
TCHAAM 0040-5744,. 10.1007/BF00548085
-
M. J. S. Dewar and W. Thiel, Theor. Chim. Acta TCHAAM 0040-5744 46, 89 (1977). 10.1007/BF00548085
-
(1977)
Theor. Chim. Acta
, vol.46
, pp. 89
-
-
Dewar, M.J.S.1
Thiel, W.2
-
22
-
-
0001260561
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(99)01149-5
-
S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
-
(1999)
Chem. Phys. Lett.
, vol.314
, pp. 291
-
-
Hirata, S.1
Head-Gordon, M.2
-
23
-
-
36849097975
-
-
JCPSA6 0021-9606,. 10.1063/1.1672702
-
R. F. Stewart, J. Chem. Phys. JCPSA6 0021-9606 52, 431 (1970). 10.1063/1.1672702
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 431
-
-
Stewart, R.F.1
-
24
-
-
0040323749
-
-
JACSAT 0002-7863,. 10.1021/ja00839a001
-
R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc. JACSAT 0002-7863 97, 1285 (1975). 10.1021/ja00839a001
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 1285
-
-
Bingham, R.C.1
Dewar, M.J.S.2
Lo, D.H.3
-
25
-
-
84988073214
-
-
JCCHDD 0192-8651,. 10.1002/jcc.540100209
-
J. J. P. Stewart, J. Comput. Chem. JCCHDD 0192-8651 10, 221 (1989). 10.1002/jcc.540100209
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 221
-
-
Stewart, J.J.P.1
-
26
-
-
84986525833
-
-
JCCHDD 0192-8651,. 10.1002/jcc.540120306
-
J. J. P. Stewart, J. Comput. Chem. JCCHDD 0192-8651 12, 320 (1991). 10.1002/jcc.540120306
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 320
-
-
Stewart, J.J.P.1
-
28
-
-
0003759441
-
-
Recent Advances in Computational Chemistry Vol. (World Scientific, Singapore).
-
D. P. Chong, Recent Advances in Density Functional Methods, Recent Advances in Computational Chemistry Vol. 1 (World Scientific, Singapore, 1995).
-
(1995)
Recent Advances in Density Functional Methods
, vol.1
-
-
Chong, D.P.1
-
30
-
-
0141493716
-
-
JCOMEL 0953-8984,. 10.1088/0953-8984/15/35/201
-
J. R. Chelikowsky, L. Kronik, and I. Vasiliev, J. Phys.: Condens. Matter JCOMEL 0953-8984 15, R1517 (2003). 10.1088/0953-8984/15/35/201
-
(2003)
J. Phys.: Condens. Matter
, vol.15
, pp. 1517
-
-
Chelikowsky, J.R.1
Kronik, L.2
Vasiliev, I.3
-
31
-
-
33746563448
-
-
PPCPFQ 1463-9076,. 10.1039/b517914a
-
Y. Shao, L. Fusti Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio, Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Yeh Lin, T. Van Voorhis, S. Hung Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. -P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. Min Rhee, J. Ritchie, E. Rosta, C. David Sherrill, A. C. Simmonett, J. E. Subotnik, H. Lee Woodcock III, W. Zhang, A. T. Bell, and A. K. Chakraborty, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 3172 (2006). 10.1039/b517914a
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172
-
-
Shao, Y.1
Fusti Molnar, L.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
Distasio Jr., R.A.11
Lochan, R.C.12
Wang, T.13
Beran, G.J.O.14
Besley, N.A.15
Herbert, J.M.16
Yeh Lin, C.17
Van Voorhis, T.18
Hung Chien, S.19
Sodt, A.20
Steele, R.P.21
Rassolov, V.A.22
Maslen, P.E.23
Korambath, P.P.24
Adamson, R.D.25
Austin, B.26
Baker, J.27
Byrd, E.F.C.28
Dachsel, H.29
Doerksen, R.J.30
Dreuw, A.31
Dunietz, B.D.32
Dutoi, A.D.33
Furlani, T.R.34
Gwaltney, S.R.35
Heyden, A.36
Hirata, S.37
Hsu, C.-P.38
Kedziora, G.39
Khalliulin, R.Z.40
Klunzinger, P.41
Lee, A.M.42
Lee, M.S.43
Liang, W.44
Lotan, I.45
Nair, N.46
Peters, B.47
Proynov, E.I.48
Pieniazek, P.A.49
Min Rhee, Y.50
Ritchie, J.51
Rosta, E.52
David Sherrill, C.53
Simmonett, A.C.54
Subotnik, J.E.55
Woodcock, I.H.56
Zhang, W.57
Bell, A.T.58
Chakraborty, A.K.59
more..
-
32
-
-
0001379933
-
-
TCHAAM 0040-5744,. 10.1007/BF01134863
-
W. Thiel and A. A. Voityuk, Theor. Chim. Acta TCHAAM 0040-5744 81, 391 (1992). 10.1007/BF01134863
-
(1992)
Theor. Chim. Acta
, vol.81
, pp. 391
-
-
Thiel, W.1
Voityuk, A.A.2
-
33
-
-
0038762283
-
-
JPCHAX 0022-3654,. 10.1021/jp952148o
-
W. Thiel and A. A. Voityuk, J. Phys. Chem. JPCHAX 0022-3654 100, 616 (1996). 10.1021/jp952148o
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 616
-
-
Thiel, W.1
Voityuk, A.A.2
|