-
2
-
-
32644450536
-
-
edited by M. G. Papadopoulos, A. J. Sadlej, and J. Leszczynski (Springer, New York).
-
Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases, edited by, M. G. Papadopoulos, A. J. Sadlej, and, J. Leszczynski, (Springer, New York, 2006).
-
(2006)
Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases
-
-
-
3
-
-
0035847027
-
A three-dimensional synthetic metallic crystal composed of single-component molecules
-
DOI 10.1126/science.291.5502.285
-
H. Tanaka, Y. Okano, H. Kobayashi, W. Suzuki, and A. Kobayashi, Science 0036-8075 291, 285 (2001). 10.1126/science.291.5502.285 (Pubitemid 32096309)
-
(2001)
Science
, vol.291
, Issue.5502
, pp. 285-287
-
-
Tanaka, H.1
Okano, Y.2
Kobayashi, H.3
Suzuki, W.4
Kobayashi, A.5
-
4
-
-
3843132899
-
-
0020-1669, 10.1021/ic0496469
-
S. Curelli, P. Deplano, C. Faulmann, A. Ienco, C. Mealli, M. L. Mercuri, L. Pilia, G. Pintus, A. Serpe, and E. F. Trogu, Inorg. Chem. 0020-1669 43, 5069 (2004). 10.1021/ic0496469
-
(2004)
Inorg. Chem.
, vol.43
, pp. 5069
-
-
Curelli, S.1
Deplano, P.2
Faulmann, C.3
Ienco, A.4
Mealli, C.5
Mercuri, M.L.6
Pilia, L.7
Pintus, G.8
Serpe, A.9
Trogu, E.F.10
-
6
-
-
34250696520
-
High electron mobility in nickel bis(dithiolene) complexes
-
DOI 10.1039/b701036b
-
J. -Y. Cho, B. Domercq, S. C. Jones, J. Yu, X. Zhang, Z. An, M. Bishop, S. Barlow, S. R. Marderm, and B. Kippelen, J. Mater. Chem. 0959-9428 17, 2642 (2007). 10.1039/b701036b (Pubitemid 46961622)
-
(2007)
Journal of Materials Chemistry
, vol.17
, Issue.25
, pp. 2642-2647
-
-
Cho, J.-Y.1
Domercq, B.2
Jones, S.C.3
Yu, J.4
Zhang, X.5
An, Z.6
Bishop, M.7
Barlow, S.8
Marder, S.R.9
Kippelen, B.10
-
8
-
-
0032705647
-
-
0959-9428, 10.1039/a902295c
-
J. -F. Bai, J. -L. Zuo, W. -L. Tan, J. Wei, Z. Shen, H. -K. Fun, K. Chinnakali, I. A. Razak, X. -Z. You, and C. -M. Che, J. Mater. Chem. 0959-9428 9, 2419 (1999). 10.1039/a902295c
-
(1999)
J. Mater. Chem.
, vol.9
, pp. 2419
-
-
Bai, J.-F.1
Zuo, J.-L.2
Tan, W.-L.3
Wei, J.4
Shen, Z.5
Fun, H.-K.6
Chinnakali, K.7
Razak, I.A.8
You, X.-Z.9
Che, C.-M.10
-
9
-
-
0001459931
-
-
0010-8545, 10.1016/0010-8545(91)80024-8
-
P. Cassoux, L. Valade, H. Kobayashi, A. Kobayashi, R. A. Clark, and A. E. Underhill, Coord. Chem. Rev. 0010-8545 110, 115 (1991). 10.1016/0010-8545(91) 80024-8
-
(1991)
Coord. Chem. Rev.
, vol.110
, pp. 115
-
-
Cassoux, P.1
Valade, L.2
Kobayashi, H.3
Kobayashi, A.4
Clark, R.A.5
Underhill, A.E.6
-
11
-
-
0003109691
-
-
0020-1669, 10.1021/ic00131a009
-
Z. S. Herman, R. F. Kirchers, G. H. Loew, U. T. Mueller-Westerhoff, A. Nazzal, and M. C. Zerner, Inorg. Chem. 0020-1669 21, 46 (1982). 10.1021/ic00131a009
-
(1982)
Inorg. Chem.
, vol.21
, pp. 46
-
-
Herman, Z.S.1
Kirchers, R.F.2
Loew, G.H.3
Mueller-Westerhoff, U.T.4
Nazzal, A.5
Zerner, M.C.6
-
12
-
-
52349085801
-
-
1089-5639, 10.1021/jp804400s
-
H. Fukui, R. Kishi, T. Minami, H. Nagai, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, and M. Nakano, J. Phys. Chem. A 1089-5639 112, 8423 (2008). 10.1021/jp804400s
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 8423
-
-
Fukui, H.1
Kishi, R.2
Minami, T.3
Nagai, H.4
Takahashi, H.5
Kubo, T.6
Kamada, K.7
Ohta, K.8
Champagne, B.9
Botek, E.10
Nakano, M.11
-
13
-
-
85153213562
-
-
1434-1948. 10.1002/1099-0682(200207)2002:7<1591::AID-EJIC1591>3.0. CO;2-T
-
C. -M. Liu, D. Q. Zhang, Y. L. Song, C. L. Zhan, Y. L. Li, and D. B. Zhu, Eur. J. Inorg. Chem. 1434-1948 2001 1591. 10.1002/1099-0682(200207)2002: 7<1591::AID-EJIC1591>3.0.CO;2-T
-
Eur. J. Inorg. Chem.
, vol.2001
, pp. 1591
-
-
Liu, C.-M.1
Zhang, D.Q.2
Song, Y.L.3
Zhan, C.L.4
Li, Y.L.5
Zhu, D.B.6
-
14
-
-
44849092887
-
-
0025-5408, 10.1016/j.materresbull.2007.08.003
-
X. Q. Wang, Q. Ren, F. J. Zhang, W. F. Guo, X. B. Sun, J. Sun, H. L. Yang, G. H. Zhang, X. Q. Hou, and D. Xu, Mater. Res. Bull. 0025-5408 43, 2342 (2008). 10.1016/j.materresbull.2007.08.003
-
(2008)
Mater. Res. Bull.
, vol.43
, pp. 2342
-
-
Wang, X.Q.1
Ren, Q.2
Zhang, F.J.3
Guo, W.F.4
Sun, X.B.5
Sun, J.6
Yang, H.L.7
Zhang, G.H.8
Hou, X.Q.9
Xu, D.10
-
15
-
-
33846415803
-
Nonlinear optical absorption of a metal dithiolene complex irradiated by different laser pulses at near-infrared wavelengths
-
DOI 10.1016/j.cplett.2006.12.057, PII S0009261406018665
-
W. F. Guo, X. B. Sun, J. Sun, X. Q. Wang, G. H. Zhang, Q. Ren, and D. Xu, Chem. Phys. Lett. 0009-2614 435, 65 (2007). 10.1016/j.cplett.2006.12.057 (Pubitemid 46148864)
-
(2007)
Chemical Physics Letters
, vol.435
, Issue.1-3
, pp. 65-68
-
-
Guo, W.F.1
Sun, X.B.2
Sun, J.3
Wang, X.Q.4
Zhang, G.H.5
Ren, Q.6
Xu, D.7
-
16
-
-
33747780750
-
Transient nonlinear optical response of novel neutral unsymmetrical nickel dithiolene complexes
-
DOI 10.1016/j.cplett.2006.06.056, PII S0009261406009067
-
P. Aloukos, S. Couris, J. B. Koutselas, G. C. Anyfantis, and G. C. Papavassiliou, Chem. Phys. Lett. 0009-2614 428, 109 (2006). 10.1016/j.cplett. 2006.06.056 (Pubitemid 44279649)
-
(2006)
Chemical Physics Letters
, vol.428
, Issue.1-3
, pp. 109-113
-
-
Aloukos, P.1
Couris, S.2
Koutselas, J.B.3
Anyfantis, G.C.4
Papavassiliou, G.C.5
-
17
-
-
27744497900
-
-
0030-4018, 10.1016/j.optcom.2005.06.085
-
H. Yang, X. Wang, Q. Ren, G. Zhang, X. Sun, L. Feng, S. Wang, and Z. Wang, Opt. Commun. 0030-4018 256, 256 (2005). 10.1016/j.optcom.2005.06.085
-
(2005)
Opt. Commun.
, vol.256
, pp. 256
-
-
Yang, H.1
Wang, X.2
Ren, Q.3
Zhang, G.4
Sun, X.5
Feng, L.6
Wang, S.7
Wang, Z.8
-
19
-
-
0041645418
-
-
0020-1669, 10.1021/ic00055a008
-
M. G. Papadopoulos, J. Waite, C. S. Winter, and S. N. Oliver, Inorg. Chem. 0020-1669 32, 277 (1993). 10.1021/ic00055a008
-
(1993)
Inorg. Chem.
, vol.32
, pp. 277
-
-
Papadopoulos, M.G.1
Waite, J.2
Winter, C.S.3
Oliver, S.N.4
-
20
-
-
0032481556
-
-
0935-9648, 10.1002/(SICI)1521-4095(199803)10:4<334::AID-ADMA334>3. 0.CO;2-A
-
C. T. Chen, S. Y. Liao, K. J. Lin, and L. L. Lai, Adv. Mater. (Weinheim, Ger.) 0935-9648 10, 334 (1998). 10.1002/(SICI)1521-4095(199803)10:4<334::AID- ADMA334>3.0.CO;2-A
-
(1998)
Adv. Mater. (Weinheim, Ger.)
, vol.10
, pp. 334
-
-
Chen, C.T.1
Liao, S.Y.2
Lin, K.J.3
Lai, L.L.4
-
22
-
-
0021485270
-
-
0033-4545, 10.1351/pac198456091289
-
J. Wirz, Pure Appl. Chem. 0033-4545 56, 1289 (1984). 10.1351/ pac198456091289
-
(1984)
Pure Appl. Chem.
, vol.56
, pp. 1289
-
-
Wirz, J.1
-
23
-
-
35648991412
-
-
0020-1669, 10.1021/ic700584x
-
A. Sanyal, S. Chatterjee, A. Castieiras, B. Sarkar, P. Singh, J. Fiedler, S. Zališ, W. Kaim, and S. Goswami, Inorg. Chem. 0020-1669 46, 8584 (2007). 10.1021/ic700584x
-
(2007)
Inorg. Chem.
, vol.46
, pp. 8584
-
-
Sanyal, A.1
Chatterjee, S.2
Castieiras, A.3
Sarkar, B.4
Singh, P.5
Fiedler, J.6
Zališ, S.7
Kaim, W.8
Goswami, S.9
-
24
-
-
36749108838
-
-
0021-9606, 10.1063/1.440939
-
L. Noodleman, J. Chem. Phys. 0021-9606 74, 5737 (1981). 10.1063/1.440939
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 5737
-
-
Noodleman, L.1
-
25
-
-
23344432990
-
z (z = 2-, 1- 0; M = Ni, Pd, Pt, Cu, Au): An experimental, density functional, and correlated ab initio study
-
DOI 10.1021/ic0507565
-
K. Ray, T. Weyhermuller, F. Neese, and K. Wieghardt, Inorg. Chem. 0020-1669 44, 5345 (2005). 10.1021/ic0507565 (Pubitemid 41102177)
-
(2005)
Inorganic Chemistry
, vol.44
, Issue.15
, pp. 5345-5360
-
-
Ray, K.1
Weyhermuller, T.2
Neese, F.3
Wieghardt, K.4
-
27
-
-
39749184655
-
-
0009-2614, 10.1016/j.cplett.2008.01.074
-
A. Thomas, K. Srinivas, C. Prabhakar, K. Bhanuprakash, and V. J. Rao, Chem. Phys. Lett. 0009-2614 454, 36 (2008). 10.1016/j.cplett.2008.01.074
-
(2008)
Chem. Phys. Lett.
, vol.454
, pp. 36
-
-
Thomas, A.1
Srinivas, K.2
Prabhakar, C.3
Bhanuprakash, K.4
Rao, V.J.5
-
28
-
-
51749113810
-
-
1932-7447, 10.1021/jp803025v
-
C. Prabhakar, K. Yesudas, K. Bhanuprakash, V. J. Rao, R. S. S. Kumar, and D. N. Rao, J. Phys. Chem. C 1932-7447 112, 13272 (2008). 10.1021/jp803025v
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 13272
-
-
Prabhakar, C.1
Yesudas, K.2
Bhanuprakash, K.3
Rao, V.J.4
Kumar, R.S.S.5
Rao, D.N.6
-
29
-
-
34249030508
-
Enhanced diradical nature in oxyallyl derivatives leads to near infra red absorption: A comparative study of the squaraine and croconate dyes using computational techniques
-
DOI 10.1021/jp067410f
-
K. Srinivas, Ch. Prabhakar, C. L. Devi, K. Yesudas, K. Bhanuprakash, and V. J. Rao, J. Phys. Chem. A 1089-5639 111, 3378 (2007). 10.1021/jp067410f (Pubitemid 46787683)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.17
, pp. 3378-3386
-
-
Srinivas, K.1
Prabhakar, Ch.2
Lavanya Devi, C.3
Yesudas, K.4
Bhanuprakash, K.5
Jayathirtha Rao, V.6
-
30
-
-
0037068067
-
-
0020-1669, 10.1021/ic0113101
-
V. Bachler, G. Olbrich, F. Neese, and K. Wieghardt, Inorg. Chem. 0020-1669 41, 4179 (2002). 10.1021/ic0113101
-
(2002)
Inorg. Chem.
, vol.41
, pp. 4179
-
-
Bachler, V.1
Olbrich, G.2
Neese, F.3
Wieghardt, K.4
-
31
-
-
16944362997
-
-
1050-2947, 10.1103/PhysRevA.55.1503
-
M. Nakano, H. Nagao, and K. Yamaguchi, Phys. Rev. A 1050-2947 55, 1503 (1997). 10.1103/PhysRevA.55.1503
-
(1997)
Phys. Rev. A
, vol.55
, pp. 1503
-
-
Nakano, M.1
Nagao, H.2
Yamaguchi, K.3
-
32
-
-
13444292427
-
Second hyperpolarizability (γ) of singlet diradical system: Dependence of γ on the diradical character
-
DOI 10.1021/jp046322x
-
M. Nakano, R. Kishi, T. Nitta, T. Kubo, K. Nakasuji, K. Kamada, K. Ohta, B. Champagne, E. Botek, and K. Yamaguchi, J. Phys. Chem. A 1089-5639 109, 885 (2005). 10.1021/jp046322x (Pubitemid 40213230)
-
(2005)
Journal of Physical Chemistry A
, vol.109
, Issue.5
, pp. 885-891
-
-
Nakano, M.1
Kishi, R.2
Nitta, T.3
Kubo, T.4
Nakasuji, K.5
Kamada, K.6
Ohta, K.7
Champagne, B.8
Botek, E.9
Yamaguchi, K.10
-
33
-
-
33645828869
-
-
1089-5639, 10.1021/jp056672z
-
M. Nakano, R. Kishi, N. Nakagawa, S. Ohta, H. Takahashi, S. Furukawa, K. Kamada, K. Ohta, B. Champagne, E. Botek, S. Yamada, and K. Yamaguchi, J. Phys. Chem. A 1089-5639 110, 4238 (2006). 10.1021/jp056672z
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 4238
-
-
Nakano, M.1
Kishi, R.2
Nakagawa, N.3
Ohta, S.4
Takahashi, H.5
Furukawa, S.6
Kamada, K.7
Ohta, K.8
Champagne, B.9
Botek, E.10
Yamada, S.11
Yamaguchi, K.12
-
34
-
-
34547428439
-
Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: A new paradigm for nonlinear optics
-
DOI 10.1103/PhysRevLett.99.033001
-
M. Nakano, R. Kishi, S. Ohta, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, E. Botek, and B. Champagne, Phys. Rev. Lett. 0031-9007 99, 033001 (2007). 10.1103/PhysRevLett.99.033001 (Pubitemid 47168668)
-
(2007)
Physical Review Letters
, vol.99
, Issue.3
, pp. 033001
-
-
Nakano, M.1
Kishi, R.2
Ohta, S.3
Takahashi, H.4
Kubo, T.5
Kamada, K.6
Ohta, K.7
Botek, E.8
Champagne, B.9
-
35
-
-
33747605074
-
Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character
-
DOI 10.1063/1.2213974
-
M. Nakano, R. Kishi, S. Ohta, A. Takebe, H. Takahasi, S. Furukawa, T. Kubo, Y. Morita, K. Nakasuji, K. Yamaguchi, K. Kamada, K. Ohta, B. Champagne, and E. Botek, J. Chem. Phys. 0021-9606 125, 074113 (2006). 10.1063/1.2213974 (Pubitemid 44267414)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.7
, pp. 074113
-
-
Nakano, M.1
Kishi, R.2
Ohta, S.3
Takebe, A.4
Takahashi, H.5
Furukawa, S.-I.6
Kubo, T.7
Morita, Y.8
Nakasuji, K.9
Yamaguchi, K.10
Kamada, K.11
Ohta, K.12
Champagne, B.13
Botek, E.14
-
36
-
-
34250792231
-
Strong two-photon absorption of singlet diradical hydrocarbons
-
DOI 10.1002/anie.200605061
-
K. Kamada, K. Ohta, T. Kubo, A. Shimizu, Y. Morita, K. Nakasuji, R. Kishi, S. Ohta, S. -i. Furukawa, H. Takahashi, and M. Nakano, Angew. Chem., Int. Ed. 1433-7851 46, 3544 (2007). 10.1002/anie.200605061 (Pubitemid 46973452)
-
(2007)
Angewandte Chemie - International Edition
, vol.46
, Issue.19
, pp. 3544-3546
-
-
Kamada, K.1
Ohta, K.2
Kubo, T.3
Shimizu, A.4
Morita, Y.5
Nakasuji, K.6
Kishi, R.7
Ohta, S.8
Furukawa, S.-I.9
Takahashi, H.10
Nakano, M.11
-
37
-
-
34047200830
-
Origin of near-infrared absorption and large second hyperpolarizability in oxyallyl diradicaloids: A three-state model approach
-
DOI 10.1021/jp068900a
-
K. Yesudas and K. Bhanuprakash, J. Phys. Chem. A 1089-5639 111, 1943 (2007). 10.1021/jp068900a (Pubitemid 46543249)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.10
, pp. 1943-1952
-
-
Yesudas, K.1
Bhanuprakash, K.2
-
38
-
-
0000757103
-
-
0065-2385, 10.1002/9780470143582.ch2
-
A. D. Buckingham, Adv. Chem. Phys. 0065-2385 12, 107 (1967). 10.1002/9780470143582.ch2
-
(1967)
Adv. Chem. Phys.
, vol.12
, pp. 107
-
-
Buckingham, A.D.1
-
39
-
-
0000189651
-
-
0021-9606, 10.1063/1.464913
-
A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
40
-
-
85153183803
-
-
1434-1948, 10.1002/(SICI)1099-0682(199911)1999:11<1995::AID- EJIC1995>3.0.CO;2-E
-
C. Lauterbach and J. Fabian, Eur. J. Inorg. Chem. 1434-1948 1999, 1995. 10.1002/(SICI)1099-0682(199911)1999:11<1995::AID-EJIC1995>3.0.CO;2-E
-
Eur. J. Inorg. Chem.
, vol.1999
, pp. 1995
-
-
Lauterbach, C.1
Fabian, J.2
-
41
-
-
33846435318
-
-
1523-7060, 10.1021/ol062604z
-
T. Kubo, A. Shimizu, M. Uruichi, K. Yakushi, M. Nakano, D. Shiomi, K. Sato, T. Takui, Y. Morita, and K. Nakasiji, Org. Lett. 1523-7060 9, 81 (2007). 10.1021/ol062604z
-
(2007)
Org. Lett.
, vol.9
, pp. 81
-
-
Kubo, T.1
Shimizu, A.2
Uruichi, M.3
Yakushi, K.4
Nakano, M.5
Shiomi, D.6
Sato, K.7
Takui, T.8
Morita, Y.9
Nakasiji, K.10
-
44
-
-
58149231277
-
-
1549-9618, 10.1021/ct800150h
-
L. Serrano-Andŕs, D. Klein, P. R. Schleyer, and J. M. Oliva, J. Chem. Theory Comput. 1549-9618 4, 1338 (2008). 10.1021/ct800150h
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1338
-
-
Serrano-Andŕs, L.1
Klein, D.2
Schleyer, P.R.3
Oliva, J.M.4
-
45
-
-
70449111134
-
-
http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.html
-
-
-
-
47
-
-
70449106615
-
-
VB2000, version 2.0(R3), SciNet Technologies, San Diego, CA, USA,.
-
J. Li, B. J. Duke, and R. McWeeny, VB2000, version 2.0(R3), SciNet Technologies, San Diego, CA, USA, 2009. http://www.vb2000.net.
-
(2009)
-
-
Li, J.1
Duke, B.J.2
McWeeny, R.3
-
48
-
-
1642469600
-
-
0192-8651, 10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0. CO;2-M
-
E. D. Glendening and F. Weinhold, J. Comput. Chem. 0192-8651 19, 593 (1998). 10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0.CO;2-M
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 593
-
-
Glendening, E.D.1
Weinhold, F.2
-
50
-
-
25344456131
-
-
0166-1280, 10.1016/0166-1280(91)90134-6
-
P. O. Löwdin, J. Mol. Struct.: THEOCHEM 0166-1280 229, 1 (1991). 10.1016/0166-1280(91)90134-6
-
(1991)
J. Mol. Struct.: THEOCHEM
, vol.229
, pp. 1
-
-
Löwdin, P.O.1
-
52
-
-
36448998619
-
-
0021-9606, 10.1063/1.462209
-
K. Andersson, P. -Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 0021-9606 96, 1218 (1992). 10.1063/1.462209
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218
-
-
Andersson, K.1
Malmqvist, P.-Å.2
Roos, B.O.3
-
53
-
-
70449135515
-
MOLCAS 7: The Next Generation
-
0192-8651 (in press).
-
F. Aquilante, L. De Vico, N. Ferŕ, G. Ghigo, P-. A. Malmqvist, T. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andŕs, M. Urban, V. Veryazov, and R. Lindh, " MOLCAS 7: The Next Generation.," J. Comput. Chem. 0192-8651 (in press).
-
J. Comput. Chem.
-
-
Aquilante, F.1
De Vico, L.2
Ferŕ, N.3
Ghigo, G.4
Malmqvist -., P.A.5
Pedersen, T.6
Pitonak, M.7
Reiher, M.8
Roos, B.O.9
Serrano-Andŕs, L.10
Urban, M.11
Veryazov, V.12
Lindh, R.13
-
54
-
-
36148931496
-
-
0003-3804, 10.1016/0003-4916(74)90333-9
-
N. Douglas and N. M. Kroll, Ann. Phys. 0003-3804 82, 89 (1974). 10.1016/0003-4916(74)90333-9
-
(1974)
Ann. Phys.
, vol.82
, pp. 89
-
-
Douglas, N.1
Kroll, N.M.2
-
55
-
-
26544478463
-
-
1050-2947, 10.1103/PhysRevA.33.3742
-
B. A. Hess, Phys. Rev. A 1050-2947 33, 3742 (1986). 10.1103/PhysRevA.33. 3742
-
(1986)
Phys. Rev. A
, vol.33
, pp. 3742
-
-
Hess, B.A.1
-
56
-
-
0037052580
-
-
0009-2614, 10.1016/S0009-2614(02)00498-0
-
P. -Å. Malmqvist, B. O. Roos, and B. Schimmelpfennig, Chem. Phys. Lett. 0009-2614 357, 230 (2002). 10.1016/S0009-2614(02)00498-0
-
(2002)
Chem. Phys. Lett.
, vol.357
, pp. 230
-
-
Malmqvist, P.-Å.1
Roos, B.O.2
Schimmelpfennig, B.3
-
58
-
-
0032557323
-
-
0009-2614, 10.1016/S0009-2614(98)00252-8
-
J. Finley, P. -Å. Malmqvist, B. O. Roos, and L. Serrano-Andŕs, Chem. Phys. Lett. 0009-2614 288, 299 (1998). 10.1016/S0009-2614(98)00252-8
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 299
-
-
Finley, J.1
Malmqvist, P.-Å.2
Roos, B.O.3
Serrano-Andŕs, L.4
-
59
-
-
17544369194
-
Computation of conical intersections by using perturbation techniques
-
DOI 10.1063/1.1866096, 104107
-
L. Serrano-Andŕs, M. Merchán, and R. Lindh, J. Chem. Phys. 0021-9606 122, 104107 (2005). 10.1063/1.1866096 (Pubitemid 40552398)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.10
, pp. 1-10
-
-
Serrano-Andrs, L.1
Merchan, M.2
Lindh, R.3
-
60
-
-
0345491105
-
-
0163-1829, () 10.1103/PhysRevB.37.785;, J. Chem. Phys. 0021-9606 98, 1372 (1993). 10.1063/1.464304
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988) 10.1103/PhysRevB.37.785; A. D. Becke, J. Chem. Phys. 0021-9606 98, 1372 (1993). 10.1063/1.464304
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
Becke, A.D.4
-
61
-
-
31144454180
-
Semiempirical hybrid density functional with perturbative second-order correlation
-
DOI 10.1063/1.2148954, 034108
-
S. Grimme, J. Chem. Phys. 0021-9606 124, 034108 (2006). 10.1063/1.2148954 (Pubitemid 43133751)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.3
, pp. 1-16
-
-
Grimme, S.1
-
62
-
-
4243553426
-
-
1050-2947, 10.1103/PhysRevA.38.3098
-
A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
63
-
-
12444311769
-
Reduced-size polarized basis sets for calculations of molecular electric properties. I. the basis set generation
-
DOI 10.1002/jcc.20149
-
Z. Benkova, A. J. Sadlej, R. E. Oakes, and S. E. J. Bell, J. Comput. Chem. 0192-8651 26, 145 (2005). 10.1002/jcc.20149 (Pubitemid 40145947)
-
(2005)
Journal of Computational Chemistry
, vol.26
, Issue.2
, pp. 145-153
-
-
Benkova, Z.1
Sadlej, A.J.2
Oakes, R.E.3
Bell, S.E.J.4
-
64
-
-
18744394611
-
Reduced-size polarized basis sets for calculations of molecular electric properties. III. Second-row atoms
-
DOI 10.1007/s00214-005-0632-5
-
Z. Benkova, A. J. Sadlej, R. E. Oakes, and S. E. J. Bell, Theor. Chem. Acc. 1432-881X 113, 238 (2005). 10.1007/s00214-005-0632-5 (Pubitemid 40675019)
-
(2005)
Theoretical Chemistry Accounts
, vol.113
, Issue.4
, pp. 238-247
-
-
Benkova, Z.1
Sadlej, A.J.2
Oakes, R.E.3
Bell, S.E.J.4
-
65
-
-
36448961628
-
-
1432-881X, 10.1007/s00214-007-0379-2
-
A. Baranowska, M. Siedlecka, and A. J. Sadlej, Theor. Chem. Acc. 1432-881X 118, 959 (2007). 10.1007/s00214-007-0379-2
-
(2007)
Theor. Chem. Acc.
, vol.118
, pp. 959
-
-
Baranowska, A.1
Siedlecka, M.2
Sadlej, A.J.3
-
66
-
-
33746614482
-
-
0021-9606, 10.1063/1.456153
-
T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
67
-
-
4143095330
-
-
0021-9606, 10.1063/1.462569
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 96, 6796 (1992). 10.1063/1.462569
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
68
-
-
0346521279
-
-
0021-9606, 10.1063/1.1622924
-
K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 0021-9606 119, 11113 (2003). 10.1063/1.1622924
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 11113
-
-
Peterson, K.A.1
Figgen, D.2
Goll, E.3
Stoll, H.4
Dolg, M.5
-
69
-
-
26444569404
-
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
-
DOI 10.1007/s00214-005-0681-9
-
K. A. Peterson and C. Puzzarini, Theor. Chem. Acc. 1432-881X 114, 283 (2005). 10.1007/s00214-005-0681-9 (Pubitemid 41430492)
-
(2005)
Theoretical Chemistry Accounts
, vol.114
, Issue.4-5
, pp. 283-296
-
-
Peterson, K.A.1
Puzzarini, C.2
-
70
-
-
14544269397
-
Energy-consistent pseudopotentials for group 11 and 12 atoms: Adjustment to multi-configuration Dirac-Hartree-Fock data
-
DOI 10.1016/j.chemphys.2004.10.005
-
D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 0301-0104 311, 227 (2005). 10.1016/j.chemphys.2004.10.005 (Pubitemid 40298945)
-
(2005)
Chemical Physics
, vol.311
, Issue.1-2 SPEC.ISS.
, pp. 227-244
-
-
Figgen, D.1
Rauhut, G.2
Dolg, M.3
Stoll, H.4
-
72
-
-
70449125561
-
-
Gaussian, Inc., Wallingford CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian, Inc., Wallingford CT, 2004.
-
(2004)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
75
-
-
33947332510
-
-
0002-7863, 10.1021/ja00974a031
-
A. L. Bach and R. H. Holm, J. Am. Chem. Soc. 0002-7863 88, 5201 (1966). 10.1021/ja00974a031
-
(1966)
J. Am. Chem. Soc.
, vol.88
, pp. 5201
-
-
Bach, A.L.1
Holm, R.H.2
-
77
-
-
0001160260
-
-
0002-7863, 10.1021/ja01091a047
-
E. I. Stiefel, J. H. Waters, E. Billig, and H. B. Gray, J. Am. Chem. Soc. 0002-7863 87, 3016 (1965). 10.1021/ja01091a047
-
(1965)
J. Am. Chem. Soc.
, vol.87
, pp. 3016
-
-
Stiefel, E.I.1
Waters, J.H.2
Billig, E.3
Gray, H.B.4
-
78
-
-
36949000633
-
Linear and nonlinear optical properties of some organoxenon derivatives
-
DOI 10.1063/1.2800023
-
A. Avramopoulos, L. Serrano-Andŕs, J. Li, H. Reis, and M. G. Papadopoulos, J. Chem. Phys. 0021-9606 127, 214102 (2007). 10.1063/1.2800023 (Pubitemid 350237667)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.21
, pp. 214102
-
-
Avramopoulos, A.1
Serrano-Andrs, L.2
Li, J.3
Reis, H.4
Papadopoulos, M.G.5
-
79
-
-
0037028709
-
-
0009-2614, 10.1016/S0009-2614(01)01484-1
-
R. Pou-Amerigo, P. M. Viruela, R. Viruela, M. Rubio, and E. Orti, Chem. Phys. Lett. 0009-2614 352, 491 (2002). 10.1016/S0009-2614(01)01484-1
-
(2002)
Chem. Phys. Lett.
, vol.352
, pp. 491
-
-
Pou-Amerigo, R.1
Viruela, P.M.2
Viruela, R.3
Rubio, M.4
Orti, E.5
-
80
-
-
0000583022
-
-
0020-1669, 10.1021/ic9812306
-
C. Adamo, V. Barone, A. Bencini, and F. Toffi, Inorg. Chem. 0020-1669 38, 1996 (1999). 10.1021/ic9812306
-
(1999)
Inorg. Chem.
, vol.38
, pp. 1996
-
-
Adamo, C.1
Barone, V.2
Bencini, A.3
Toffi, F.4
-
81
-
-
0003106132
-
-
in, edited by R. Carbo and M. Klobukowski (Elsevier, Amsterdam)
-
K. Yamaguchi, in Self Consistent Field: Theory and Applications, edited by, R. Carbo, and, M. Klobukowski, (Elsevier, Amsterdam, 1990), p. 727.
-
(1990)
Self Consistent Field: Theory and Applications
, pp. 727
-
-
Yamaguchi, K.1
-
82
-
-
85015771356
-
-
0166-1280.
-
S. Yamanaka, M. Okomura, M. Nakano, and K. Yamaguchi, J. Mol. Struct.: THEOCHEM 0166-1280 310, 205 (1994).
-
(1994)
J. Mol. Struct.: THEOCHEM
, vol.310
, pp. 205
-
-
Yamanaka, S.1
Okomura, M.2
Nakano, M.3
Yamaguchi, K.4
-
84
-
-
0037027436
-
Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method
-
DOI 10.1002/qua.10323, Dedicated to Josef Stanislaw Kawiakowski
-
B. Jansík, V. Kellö, and M. Urban, Int. J. Quantum Chem. 0020-7608 90, 1240 (2002). 10.1002/qua.10323 (Pubitemid 35226286)
-
(2002)
International Journal of Quantum Chemistry
, vol.90
, Issue.3
, pp. 1240-1248
-
-
Jansik, B.1
Kello, V.2
Urban, M.3
-
85
-
-
0000614953
-
-
0021-9606, 10.1063/1.469412
-
M. G. Papadopoulos, J. Waite, and A. D. Buckingham, J. Chem. Phys. 0021-9606 102, 371 (1995). 10.1063/1.469412
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 371
-
-
Papadopoulos, M.G.1
Waite, J.2
Buckingham, A.D.3
-
86
-
-
44649111460
-
2 systems
-
DOI 10.1063/1.2920188
-
P. -Å. Malmqvist, K. Pierloot, A. R. M. Shahi, C. Cramer, and L. Gagliardi, J. Chem. Phys. 0021-9606 128, 204109 (2008). 10.1063/1.2920188 (Pubitemid 351771346)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.20
, pp. 204109
-
-
Malmqvist, P.A.1
Pierloot, K.2
Shahi, A.R.M.3
Cramer, C.J.4
Gagliardi, L.5
-
87
-
-
0035148269
-
Electric properties of urea and thiourea
-
DOI 10.1063/1.1328398
-
T. Pluta and A. J. Sadlej, J. Chem. Phys. 0021-9606 114, 136 (2001). 10.1063/1.1328398 (Pubitemid 32088368)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.1
, pp. 136-146
-
-
Pluta, T.1
Sadlej, A.J.2
-
88
-
-
0035128146
-
Vibrational effects on electric properties of cyclopropenone and cyclopropenethione
-
DOI 10.1063/1.1331358
-
U. Eckart, V. E. Ingamells, M. G. Papadopoulos, and A. J. Sadlej, J. Chem. Phys. 0021-9606 114, 735 (2001). 10.1063/1.1331358 (Pubitemid 32138507)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.2
, pp. 735-745
-
-
Eckart, U.1
Ingamells, V.E.2
Papadopoulos, M.G.3
Sadlej, A.J.4
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