SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 134, Issue 7, 2011, Pages

Electron correlation effects on the first hyperpolarizability of push-pull-π-conjugated systems

(2) De Wergifosse, Marc a Champagne, Benoît a

a UNIVERSITY OF NAMUR (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; COMPUTATIONAL RESOURCES; CONJUGATED LINKERS; CONJUGATED SYSTEMS; ELECTRON CORRELATION EFFECT; EXCHANGE-CORRELATION FUNCTIONALS; FIRST HYPERPOLARIZABILITIES; FUNCTIONALS; HARTREE-FOCK METHODS; HIGHER ORDER; OPTIMAL CHOICE; POLYYNES;

ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; KNOWLEDGE BASED SYSTEMS; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 79951910760 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3549814 Document Type: Article

Times cited : (183)

References (142)

1
- 20144388062
- 10.1021/ja0424124
- B. J. Coe, J. A. Harris, L. A. Jones, B. S. Brunschwig, K. Song, K. Clays, J. Garin, J. Orduna, S. J. Coles, and M. B. Hursthouse, J. Am. Chem. Soc. 127, 4845 (2005); 10.1021/ja0424124
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 4845
- Coe, B.J.¹ Harris, J.A.² Jones, L.A.³ Brunschwig, B.S.⁴ Song, K.⁵ Clays, K.⁶ Garin, J.⁷ Orduna, J.⁸ Coles, S.J.⁹ Hursthouse, M.B.¹⁰

2
- 34548583584
- 10.1021/jp073386+
- F. Manois, L. Sanguinet, J.-L. Pozzo, M. Guillaume, B. Champagne, V. Rodriguez, F. Adamietz, L. Ducasse, and F. Castet, J. Phys. Chem. B 111, 9795 (2007); 10.1021/jp073386+
- (2007) J. Phys. Chem. B , vol.111 , pp. 9795
- Manois, F.¹ Sanguinet, L.² Pozzo, J.-L.³ Guillaume, M.⁴ Champagne, B.⁵ Rodriguez, V.⁶ Adamietz, F.⁷ Ducasse, L.⁸ Castet, F.⁹

3
- 33947100488
- Quadratic nonlinear optical response in partially charged donor-substituted tetrathiafulvalene: From a computational investigation to a rational synthetic feasibility
- DOI 10.1021/cm0623110
- J. F. Lamre, I. Malfant, A. Sournia-Saquet, P. G. Lacroix, J. M. Fabre, L. Kaboub, T. Abbaz, A.-K. Gouasmia, I. Asselberghs, and K. Clays, Chem. Mater. 19, 805 (2007); 10.1021/cm0623110 (Pubitemid 46408949)
- (2007) Chemistry of Materials , vol.19 , Issue.4 , pp. 805-815
- Lamere, J.F.¹ Malfant, I.² Sournia-Saquet, A.³ Lacroix, P.G.⁴ Fabre, J.M.⁵ Kaboub, L.⁶ Abbaz, T.⁷ Gouasmia, A.-K.⁸ Asselberghs, I.⁹ Clays, K.¹⁰

4
- 40549132222
- Electronic, optical, and vibrational properties of bridged dithienylethylene-based NLO chromophores
- DOI 10.1021/jp710459c
- M. C. Ruiz Delgado, J. Casado, V. Hernandez, J. T. Lopez Navarrete, J. Orduna, B. Villacampa, R. Alicante, J.-M. Raimundo, P. Blanchard, and J. Roncali, J. Phys. Chem. C 112, 3109 (2008); 10.1021/jp710459c (Pubitemid 351362344)
- (2008) Journal of Physical Chemistry C , vol.112 , Issue.8 , pp. 3109-3120
- Delgado, M.C.R.¹ Casado, J.² Hernandez, V.³ Navarrete, J.T.L.⁴ Orduna, J.⁵ Villacampa, B.⁶ Alicante, R.⁷ Raimundo, J.-M.⁸ Blanchard, P.⁹ Roncali, J.¹⁰

5
- 38649111613
- Nonlinear response properties of ultralarge hyperpolarizability twisted π-system donor-acceptor chromophores. Dramatic environmental effects on response
- DOI 10.1021/jp072481f
- E. C. Brown, T. J. Marks, and M. A. Ratner, J. Phys. Chem. B 112, 44 (2008); 10.1021/jp072481f (Pubitemid 351169882)
- (2008) Journal of Physical Chemistry B , vol.112 , Issue.1 , pp. 44-50
- Brown, E.C.¹ Marks, T.J.² Ratner, M.A.³

6
- 61649114049
- 10.1021/jp808234x
- O. Loboda, R. Zalesny, A. Avramopoulos, J. M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis, and M. G. Papadopoulos, J. Phys. Chem. A 113, 1159 (2009); 10.1021/jp808234x
- (2009) J. Phys. Chem. A , vol.113 , pp. 1159
- Loboda, O.¹ Zalesny, R.² Avramopoulos, A.³ Luis, J.M.⁴ Kirtman, B.⁵ Tagmatarchis, N.⁶ Reis, H.⁷ Papadopoulos, M.G.⁸

7
- 77950002150
- 10.1016/j.cplett.2010.03.013
- H. Nagai, M. Nakano, K. Yoneda, R. Kishi, H. Takahashi, A. Shimizu, T. Kubo, K. Kamada, K. Ohta, E. Botek, and B. Champagne, Chem. Phys. Lett. 489, 212 (2010). 10.1016/j.cplett.2010.03.013
- (2010) Chem. Phys. Lett. , vol.489 , pp. 212
- Nagai, H.¹ Nakano, M.² Yoneda, K.³ Kishi, R.⁴ Takahashi, H.⁵ Shimizu, A.⁶ Kubo, T.⁷ Kamada, K.⁸ Ohta, K.⁹ Botek, E.¹⁰ Champagne, B.¹¹

8
- 54849432601
- 10.1021/ja805983b
- R. D. Wampler, D. J. Kissick, C. J. Dehen, E. J. Gualtieri, J. L. Grey, H. F. Wang, D. H. Thompson, J. X. Cheng, and G. J. Simpson, J. Am. Chem. Soc. 130, 14076 (2008); 10.1021/ja805983b
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 14076
- Wampler, R.D.¹ Kissick, D.J.² Dehen, C.J.³ Gualtieri, E.J.⁴ Grey, J.L.⁵ Wang, H.F.⁶ Thompson, D.H.⁷ Cheng, J.X.⁸ Simpson, G.J.⁹

9
- 70449437226
- 10.1039/b907789h
- E. De Meulenaere, I. Asselberghs, M. de Wergifosse, E. Botek, S. Spaepen, B. Champagne, J. Vanderleyden, and K. Clays, J. Mater. Chem. 19, 7514 (2009). 10.1039/b907789h
- (2009) J. Mater. Chem. , vol.19 , pp. 7514
- De Meulenaere, E.¹ Asselberghs, I.² De Wergifosse, M.³ Botek, E.⁴ Spaepen, S.⁵ Champagne, B.⁶ Vanderleyden, J.⁷ Clays, K.⁸

10
- 0142175456
- 10.1021/cr00025a007
- D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. 94, 195 (1994); 10.1021/cr00025a007
- (1994) Chem. Rev. , vol.94 , pp. 195
- Kanis, D.R.¹ Ratner, M.A.² Marks, T.J.³

11
- 0039965882
- 10.1021/cr00025a008
- J. L. Brédas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. 94, 243 (1994); 10.1021/cr00025a008
- (1994) Chem. Rev. , vol.94 , pp. 243
- Brédas, J.L.¹ Adant, C.² Tackx, P.³ Persoons, A.⁴ Pierce, B.M.⁵

12
- 1542789359
- in, edited by S. P. Karna, A. T. Yeates (ACS, Washington DC), ACS Series Vol. 628
- B. Kirtman, in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by, S. P. Karna, A. T. Yeates, (ACS, Washington DC, 1996), ACS Series Vol. 628, p. 58;
- (1996) Theoretical and Computational Modeling of NLO and Electronic Materials , pp. 58
- Kirtman, B.¹

13
- 0002002831
- 10.1080/014423597230181
- B. Kirtman and B. Champagne, Int. Rev. Phys. 16, 389 (1997); 10.1080/014423597230181
- (1997) Int. Rev. Phys. , vol.16 , pp. 389
- Kirtman, B.¹ Champagne, B.²

14
- 0003762222
- in, Nonlinear Optical Materials Vol. 9, Edited by H. S. Nalwa (Academic, San Diego)
- D. M. Bishop and P. Norman, in Handbook of Advanced Electronic and Photonic Materials and Devices, Nonlinear Optical Materials Vol. 9, Edited by, H. S. Nalwa, (Academic, San Diego, 2001)
- (2001) Handbook of Advanced Electronic and Photonic Materials and Devices
- Bishop, D.M.¹ Norman, P.²

15
- 0003762222
- in, Nonlinear Optical Materials Vol. 9, Edited by H. S. Nalwa (Academic, San Diego)
- B. Champagne and B. Kirtman, in Handbook of Advanced Electronic and Photonic Materials and Devices, Nonlinear Optical Materials Vol. 9, Edited by, H. S. Nalwa, (Academic, San Diego, 2001), p. 63;
- (2001) Handbook of Advanced Electronic and Photonic Materials and Devices , pp. 63
- Champagne, B.¹ Kirtman, B.²

16
- 33845441973
- Molecular and crystal design of nonlinear optical organic materials
- DOI 10.1070/RC2006v075n06ABEH003602
- K. Y. Suponitsky, T. V. Timofeeva, and M. Y. Antipin, Russ. Chem. Rev. 75, 457 (2006). 10.1070/RC2006v075n06ABEH003602 (Pubitemid 44898372)
- (2006) Russian Chemical Reviews , vol.75 , Issue.6 , pp. 457-496
- Suponitsky, K.Yu.¹ Timofeeva, T.V.² Antipin, M.Yu.³

17
- 0001244910
- 10.1063/1.460917
- D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991); 10.1063/1.460917
- (1991) J. Chem. Phys. , vol.95 , pp. 2646
- Bishop, D.M.¹ Kirtman, B.²

18
- 0001232985
- J. M. Luis, M. Duran, J. L. Andrés, B. Champagne, and B. Kirtman, J. Chem. Phys. 111, 875 (1999);
- (1999) J. Chem. Phys. , vol.111 , pp. 875
- Luis, J.M.¹ Duran, M.² Andrés, J.L.³ Champagne, B.⁴ Kirtman, B.⁵

19
- 0034706044
- Electric field simulation of substituents in donor - Acceptor polyenes: A comparison with ab initio predictions for dipole moments, polarizabilities, and hyperpolarizabilities
- DOI 10.1021/ja993226e
- B. Kirtman, B. Champagne, and D. M. Bishop, J. Am. Chem. Soc. 122, 8007 (2000); 10.1021/ja993226e (Pubitemid 30659421)
- (2000) Journal of the American Chemical Society , vol.122 , Issue.33 , pp. 8007-8012
- Kirtman, B.¹ Champagne, B.² Bishop, D.M.³

20
- 0000007073
- 10.1063/1.480731
- V. E. Ingamells, M. G. Papadopoulos, and A. J. Sadlej, J. Chem. Phys. 112, 1645 (2000); 10.1063/1.480731
- (2000) J. Chem. Phys. , vol.112 , pp. 1645
- Ingamells, V.E.¹ Papadopoulos, M.G.² Sadlej, A.J.³

21
- 0034300427
- J. M. Luis, M. Duran, B. Champagne, and B. Kirtman, J. Chem. Phys. 113, 5203 (2000);
- (2000) J. Chem. Phys. , vol.113 , pp. 5203
- Luis, J.M.¹ Duran, M.² Champagne, B.³ Kirtman, B.⁴

22
- 2342567872
- M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 120, 6346 (2004);
- (2004) J. Chem. Phys. , vol.120 , pp. 6346
- Torrent-Sucarrat, M.¹ Sola, M.² Duran, M.³ Luis, J.M.⁴ Kirtman, B.⁵

23
- 34548452631
- J. M. Luis, M. Torrent-Sucarrat, O. Christiansen, and B. Kirtman, J. Chem. Phys. 127, 084118 (2007);
- (2007) J. Chem. Phys. , vol.127 , pp. 084118
- Luis, J.M.¹ Torrent-Sucarrat, M.² Christiansen, O.³ Kirtman, B.⁴

24
- 41049084486
- B. Kirtman and J. M. Luis, J. Chem. Phys. 128, 114101 (2008).
- (2008) J. Chem. Phys. , vol.128 , pp. 114101
- Kirtman, B.¹ Luis, J.M.²

25
- 0011521609
- 10.1080/01442359409353289
- D. M. Bishop, Int. Rev. Phys. Chem. 13, 21 (1994); 10.1080/ 01442359409353289
- (1994) Int. Rev. Phys. Chem. , vol.13 , pp. 21
- Bishop, D.M.¹

26
- 33749144327
- 10.1039/ft9969203165
- T. Hamada, J. Chem. Soc. Faraday Trans. 92, 3165 (1996); 10.1039/ft9969203165
- (1996) J. Chem. Soc. Faraday Trans. , vol.92 , pp. 3165
- Hamada, T.¹

27
- 0001751629
- 10.1063/1.475106
- M. Malagoli and R. W. Munn, J. Chem. Phys. 107, 7926 (1997); 10.1063/1.475106
- (1997) J. Chem. Phys. , vol.107 , pp. 7926
- Malagoli, M.¹ Munn, R.W.²

28
- 84962339917
- 10.1002/(SICI)1097-461X(1999)75:4/5783::AID-QUA443.0.CO;2-G
- J. Tomasi, R. Cammi, and B. Mennucci, Int. J. Quantum Chem. 75, 783 (1999); 10.1002/(SICI)1097-461X(1999)75:4/5783::AID-QUA443.0.CO;2-G
- (1999) Int. J. Quantum Chem. , vol.75 , pp. 783
- Tomasi, J.¹ Cammi, R.² Mennucci, B.³

29
- 0000364579
- 10.1016/S0009-2614(99)00375-9
- B. Kirtman, C. E. Dykstra, and B. Champagne, Chem. Phys. Lett. 305, 132 (1999); 10.1016/S0009-2614(99)00375-9
- (1999) Chem. Phys. Lett. , vol.305 , pp. 132
- Kirtman, B.¹ Dykstra, C.E.² Champagne, B.³

30
- 0001730858
- 10.1103/PhysRevB.61.3060
- Y. Luo, P. Norman, P. Macak, and H. gren, Phys. Rev. B 61, 3060 (2000); 10.1103/PhysRevB.61.3060
- (2000) Phys. Rev. B , vol.61 , pp. 3060
- Luo, Y.¹ Norman, P.² MacAk, P.³ Gren, H.⁴

31
- 0000965636
- 10.1063/1.481217
- H. Reis, M. G. Papadopoulos, C. Httig, J. G. ngyn, and R. W. Munn, J. Chem. Phys. 112, 6161 (2000); 10.1063/1.481217
- (2000) J. Chem. Phys. , vol.112 , pp. 6161
- Reis, H.¹ Papadopoulos, M.G.² Httig, C.³ Ngyn, J.G.⁴ Munn, R.W.⁵

32
- 0034516428
- M. in het Panhuis and R. W. Munn, J. Chem. Phys. 113, 10685 (2000);
- (2000) J. Chem. Phys. , vol.113 , pp. 10685
- In Het Panhuis, M.¹ Munn, R.W.²

33
- 0000978445
- 10.1016/S0009-2614(99)01337-8
- D. M. Bishop and F. L. Gu, Chem. Phys. Lett. 317, 322 (2000); 10.1016/S0009-2614(99)01337-8
- (2000) Chem. Phys. Lett. , vol.317 , pp. 322
- Bishop, D.M.¹ Gu, F.L.²

34
- 0035280793
- Simple scheme to evaluate crystal nonlinear susceptibilities: semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal
- DOI 10.1021/jp003746s
- F. Castet and B. Champagne, J. Phys. Chem. A 105, 1366 (2001); 10.1021/jp003746s (Pubitemid 32252427)
- (2001) Journal of Physical Chemistry A , vol.105 , Issue.8 , pp. 1366-1370
- Castet, F.¹ Champagne, B.²

35
- 0037123028
- B. Jansik, B. Schimmelpfennig, P. Norman, Y. Mochizuki, Y. Luo, and H. gren, J. Phys. Chem. A 106, 215 (2002);
- (2002) J. Phys. Chem. A , vol.106 , pp. 215
- Jansik, B.¹ Schimmelpfennig, B.² Norman, P.³ Mochizuki, Y.⁴ Luo, Y.⁵ Gren, H.⁶

36
- 1242306327
- 10.1002/0471428019
- B. Champagne and D. M. Bishop, Adv. Chem. Phys. 126, 41 (2003); 10.1002/0471428019
- (2003) Adv. Chem. Phys. , vol.126 , pp. 41
- Champagne, B.¹ Bishop, D.M.²

37
- 0038731213
- 10.1021/jp026208j
- L. Jensen, K. O. Sylvester-Hvid, K. V. Mikkelsen, and P. O. strand, J. Phys. Chem. A 107, 2270 (2003); 10.1021/jp026208j
- (2003) J. Phys. Chem. A , vol.107 , pp. 2270
- Jensen, L.¹ Sylvester-Hvid, K.O.² Mikkelsen, K.V.³ Strand, P.O.⁴

38
- 8344278840
- 10.1063/1.1790952
- M. Guillaume, E. Botek, B. Champagne, F. Castet, and L. Ducasse, J. Chem. Phys. 121, 7390 (2004); 10.1063/1.1790952
- (2004) J. Chem. Phys. , vol.121 , pp. 7390
- Guillaume, M.¹ Botek, E.² Champagne, B.³ Castet, F.⁴ Ducasse, L.⁵

39
- 28144433341
- Computer simulation of the linear and nonlinear optical susceptibilities of p-nitroaniline in cyclohexane, 1,4-dioxane, and tetrahydrofuran in quadrupolar approximation. I. Molecular polarizabilities and hyperpolarizabilities
- DOI 10.1021/jp052875b
- H. Reis, A. Grzybowski, and M. G. Papadopoulos, J. Phys. Chem. A 109, 10106 (2005); 10.1021/jp052875b (Pubitemid 41698288)
- (2005) Journal of Physical Chemistry A , vol.109 , Issue.44 , pp. 10106-10120
- Reis, H.¹ Grzybowski, A.² Papadopoulos, M.G.³

40
- 84962422669
- Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution
- DOI 10.1016/j.cplett.2006.04.112, PII S0009261406005847
- L. Ferrighi, L. Frediani, C. Cappelli, P. Salek, H. gren, T. Helgaker, and K. Ruud, Chem. Phys. Lett. 425, 267 (2006); 10.1016/j.cplett.2006.04.112 (Pubitemid 43903439)
- (2006) Chemical Physics Letters , vol.425 , Issue.4-6 , pp. 267-272
- Ferrighi, L.¹ Frediani, L.² Cappelli, C.³ Salek, P.⁴ Agren, H.⁵ Helgaker, T.⁶ Ruud, K.⁷

41
- 34247378247
- Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde
- DOI 10.1063/1.2711182
- C. B. Nielsen, O. Christiansen, K. V. Mikkelsen, and J. Kongsted, J. Chem. Phys. 126, 154112 (2007); 10.1063/1.2711182 (Pubitemid 46644914)
- (2007) Journal of Chemical Physics , vol.126 , Issue.15 , pp. 154112
- Nielsen, C.B.¹ Christiansen, O.² Mikkelsen, K.V.³ Kongsted, J.⁴

42
- 57449109538
- 10.1021/jp802369c
- J. Holtmann, E. Walczuk, M. Dede, C. Wittenburg, J. Heck, G. Archetti, R. Wortmann, H. G. Kuball, Y. H. Wang, K. Liu, and Y. Luo, J. Phys. Chem. B 112, 14751 (2008); 10.1021/jp802369c
- (2008) J. Phys. Chem. B , vol.112 , pp. 14751
- Holtmann, J.¹ Walczuk, E.² Dede, M.³ Wittenburg, C.⁴ Heck, J.⁵ Archetti, G.⁶ Wortmann, R.⁷ Kuball, H.G.⁸ Wang, Y.H.⁹ Liu, K.¹⁰ Luo, Y.¹¹

43
- 46149121543
- 10.1063/1.2938376
- M. Olejniczak, M. Pecul, B. Champagne, and E. Botek, J. Chem. Phys 128, 244713 (2008); 10.1063/1.2938376
- (2008) J. Chem. Phys , vol.128 , pp. 244713
- Olejniczak, M.¹ Pecul, M.² Champagne, B.³ Botek, E.⁴

44
- 72049116061
- M. Ferrero, B. Civalleri, M. Rérat, R. Orlando, and R. Dovesi, J. Chem. Phys 131, 214704 (2009);
- (2009) J. Chem. Phys , vol.131 , pp. 214704
- Ferrero, M.¹ Civalleri, B.² Rérat, M.³ Orlando, R.⁴ Dovesi, R.⁵

45
- 74549192209
- 10.1039/b917347a
- P. Hermet and P. Ghosez, Phys. Chem. Chem. Phys. 12, 835 (2010). 10.1039/b917347a
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 835
- Hermet, P.¹ Ghosez, P.²

46
- 0000501950
- 10.1103/PhysRevA.20.1313
- R. J. Bartlett and G. D. Purvis, Phys. Rev. A 20, 1313 (1979); 10.1103/PhysRevA.20.1313
- (1979) Phys. Rev. A , vol.20 , pp. 1313
- Bartlett, R.J.¹ Purvis, G.D.²

47
- 5244347521
- 10.1103/PhysRevA.23.1594
- G. D. Purvis and R. J. Bartlett, Phys. Rev. A 23, 1594 (1981); 10.1103/PhysRevA.23.1594
- (1981) Phys. Rev. A , vol.23 , pp. 1594
- Purvis, G.D.¹ Bartlett, R.J.²

48
- 36449005449
- 10.1063/1.461185
- G. Maroulis and A. J. Thakkar, J. Chem. Phys. 95, 9060 (1991); 10.1063/1.461185
- (1991) J. Chem. Phys. , vol.95 , pp. 9060
- Maroulis, G.¹ Thakkar, A.J.²

49
- 36449005616
- G. Maroulis, J. Chem. Phys. 94, 1182 (1991);
- (1991) J. Chem. Phys. , vol.94 , pp. 1182
- Maroulis, G.¹

50
- 36449009375
- H. Sekino and R. J. Bartlett, J. Chem. Phys. 98, 3022 (1993);
- (1993) J. Chem. Phys. , vol.98 , pp. 3022
- Sekino, H.¹ Bartlett, R.J.²

51
- 0001751863
- 10.1021/j100108a010
- F. Sim, S. Chin, M. Dupuis, and J. E. Rice, J. Phys. Chem. 97, 1158 (1993); 10.1021/j100108a010
- (1993) J. Phys. Chem. , vol.97 , pp. 1158
- Sim, F.¹ Chin, S.² Dupuis, M.³ Rice, J.E.⁴

52
- 0000514977
- 10.1063/1.466890
- E. F. Archibong and A. J. Thakkar, J. Chem. Phys. 100, 7471 (1994); 10.1063/1.466890
- (1994) J. Chem. Phys. , vol.100 , pp. 7471
- Archibong, E.F.¹ Thakkar, A.J.²

53
- 1542339249
- K. V. Mikkelsen, Y. Luo, H. gren, and P. Jrgensen, J. Chem. Phys. 100, 8240 (1994);
- (1994) J. Chem. Phys. , vol.100 , pp. 8240
- Mikkelsen, K.V.¹ Luo, Y.² Gren, H.³ Jrgensen, P.⁴

54
- 0030605490
- 10.1016/0009-2614(96)00094-2
- F. Aiga and R. Itoh, Chem. Phys. Lett. 251, 372 (1996); 10.1016/0009-2614(96)00094-2
- (1996) Chem. Phys. Lett. , vol.251 , pp. 372
- Aiga, F.¹ Itoh, R.²

55
- 0038924893
- 10.1002/(SICI)1097-461X(1998)68:11::AID-QUA13.0.CO;2-Z
- O. Christiansen, P. Jrgensen, and C. Httig, Int. J. Quantum Chem. 68, 1 (1998). 10.1002/(SICI)1097-461X(1998)68:11::AID-QUA13.0.CO;2-Z
- (1998) Int. J. Quantum Chem. , vol.68 , pp. 1
- Christiansen, O.¹ Jrgensen, P.² Httig, C.³

56
- 0001495775
- 10.1016/S0009-2614(00)00197-4
- D. Xenides and G. Maroulis, Chem. Phys. Lett. 319, 618 (2000); 10.1016/S0009-2614(00)00197-4
- (2000) Chem. Phys. Lett. , vol.319 , pp. 618
- Xenides, D.¹ Maroulis, G.²

57
- 0141450249
- P. Karamanis and G. Maroulis, Chem. Phys. Lett. 376, 403 (2003);
- (2003) Chem. Phys. Lett. , vol.376 , pp. 403
- Karamanis, P.¹ Maroulis, G.²

58
- 14344259186
- M. Pecul, Chem. Phys. Lett. 404, 217 (2005);
- (2005) Chem. Phys. Lett. , vol.404 , pp. 217
- Pecul, M.¹

59
- 27144484826
- A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
- DOI 10.1080/00268970412331319254
- P. Salek, T. Helgaker, O. Vahtras, H. gren, D. Jonsson, and J. Gauss, Mol. Phys. 103, 439 (2005); 10.1080/00268970412331319254 (Pubitemid 41632965)
- (2005) Molecular Physics , vol.103 , Issue.2-3 , pp. 439-450
- Salek, P.¹ Helgaker, T.² Vahtras, O.³ Agren, H.⁴ Jonsson, D.⁵ Gauss, J.⁶

60
- 34547647985
- 10.1063/1.2173253
- M. Pecul, F. Pawlowski, P. Jrgensen, A. Khn, and C. Httig, J. Chem. Phys. 124, 114101 (2006); 10.1063/1.2173253
- (2006) J. Chem. Phys. , vol.124 , pp. 114101
- Pecul, M.¹ Pawlowski, F.² Jrgensen, P.³ Khn, A.⁴ Httig, C.⁵

61
- 34547591752
- Electric properties of formaldehyde, thioformaldehyde, urea, formamide, and thioformamide - Post-HF and DFT study
- DOI 10.1002/qua.21399
- Z. Benkova, I. Cernusak, and P. Zahradnik, Int. J. Quantum Chem. 107, 2133 (2007); 10.1002/qua.21399 (Pubitemid 47196137)
- (2007) International Journal of Quantum Chemistry , vol.107 , Issue.11 , pp. 2133-2152
- Benkova, Z.¹ Cernusak, I.² Zahradnik, P.³

62
- 34948898669
- Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models
- DOI 10.1063/1.2770714
- D. P. O'Neill, M. Kallay, and J. Gauss, J. Chem. Phys. 127, 134109 (2007); 10.1063/1.2770714 (Pubitemid 47531604)
- (2007) Journal of Chemical Physics , vol.127 , Issue.13 , pp. 134109
- O'Neill, D.P.¹ Kallay, M.² Gauss, J.³

63
- 38349088635
- 10.1002/jcc.20801
- R. J. Wheatley, J. Comput. Chem. 29, 445 (2008); 10.1002/jcc.20801
- (2008) J. Comput. Chem. , vol.29 , pp. 445
- Wheatley, R.J.¹

64
- 34347332299
- 2
- DOI 10.1016/j.cplett.2007.06.024, PII S000926140700752X
- G. Maroulis, Chem. Phys. Lett. 442, 265 (2007); 10.1016/j.cplett.2007.06. 024 (Pubitemid 47016431)
- (2007) Chemical Physics Letters , vol.442 , Issue.4-6 , pp. 265-269
- Maroulis, G.¹

65
- 49149094567
- 10.1063/1.2960623
- G. Maroulis, J. Chem. Phys. 129, 044314 (2008); 10.1063/1.2960623
- (2008) J. Chem. Phys. , vol.129 , pp. 044314
- Maroulis, G.¹

66
- 58149149633
- 10.1021/jp8071603
- P. Karamanis, C. Pouchan, and J. Leszczynski, J. Phys. Chem. A 112, 13662 (2008); 10.1021/jp8071603
- (2008) J. Phys. Chem. A , vol.112 , pp. 13662
- Karamanis, P.¹ Pouchan, C.² Leszczynski, J.³

67
- 63249126349
- 10.1016/j.cplett.2009.03.024
- F. Holka, A. Avramopoulos, O. Loboda, V. Kello, and M. G. Papadopoulos, Chem. Phys. Lett. 472, 185 (2009); 10.1016/j.cplett.2009.03.024
- (2009) Chem. Phys. Lett. , vol.472 , pp. 185
- Holka, F.¹ Avramopoulos, A.² Loboda, O.³ Kello, V.⁴ Papadopoulos, M.G.⁵

68
- 74549175313
- S. L. Sun, G. C. Yang, C. S. Qin, Y. Q. Qiu, L. K. Yan, Z. M. Su, and R. S. Wang, Int. J. Quantum Chem. 110, 865 (2010).
- (2010) Int. J. Quantum Chem. , vol.110 , pp. 865
- Sun, S.L.¹ Yang, G.C.² Qin, C.S.³ Qiu, Y.Q.⁴ Yan, L.K.⁵ Su, Z.M.⁶ Wang, R.S.⁷

69
- 0001927936
- 10.1016/0009-2614(95)00907-L
- T. T. Toto, J. L. Toto, C. P. de Melo, M. Hasan, and B. Kirtman, Chem. Phys. Lett. 244, 59 (1995); 10.1016/0009-2614(95)00907-L
- (1995) Chem. Phys. Lett. , vol.244 , pp. 59
- Toto, T.T.¹ Toto, J.L.² De Melo, C.P.³ Hasan, M.⁴ Kirtman, B.⁵

70
- 0001001650
- 10.1002/(SICI)1097-461X(1997)65:5679::AID-QUA343.0.CO;2-V
- D. Jacquemin, B. Champagne, and J.-M. André, Int. J. Quantum Chem. 65, 679 (1997); 10.1002/(SICI)1097-461X(1997)65:5679::AID-QUA343.0.CO;2-V
- (1997) Int. J. Quantum Chem. , vol.65 , pp. 679
- Jacquemin, D.¹ Champagne, B.² André, J.-M.³

71
- 61649093083
- 10.1016/j.cplett.2009.02.019
- B. Champagne and M. Spassova, Chem. Phys. Lett. 471, 111 (2009). 10.1016/j.cplett.2009.02.019
- (2009) Chem. Phys. Lett. , vol.471 , pp. 111
- Champagne, B.¹ Spassova, M.²

72
- 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 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

73
- 18644372665
- Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π -conjugated systems
- DOI 10.1063/1.1880992, 114315
- B. Champagne, E. Botek, M. Nakano, T. Nitta, and K. Yamaguchi, J. Chem. Phys. 122, 114315 (2005); 10.1063/1.1880992 (Pubitemid 40661763)
- (2005) Journal of Chemical Physics , vol.122 , Issue.11 , pp. 1-15
- Champagne, B.¹ Botek, E.² Nakano, M.³ Nitta, T.⁴ Yamaguchi, K.⁵

74
- 35948991122
- 10.1021/ct700118q
- R. Kishi, M. Nakano, S. Ohta, A. Takebe, M. Nate, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, and E. Botek, J. Chem. Theory Comput. 3, 1699 (2007); 10.1021/ct700118q
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1699
- Kishi, R.¹ Nakano, M.² Ohta, S.³ Takebe, A.⁴ Nate, M.⁵ Takahashi, H.⁶ Kubo, T.⁷ Kamada, K.⁸ Ohta, K.⁹ Champagne, B.¹⁰ Botek, E.¹¹

75
- 64249085026
- 10.1002/cphc.200800671
- P. C. Jha, Z. Rinkevicius, and H. gren, ChemPhysChem 10, 817 (2009). 10.1002/cphc.200800671
- (2009) ChemPhysChem , vol.10 , pp. 817
- Jha, P.C.¹ Rinkevicius, Z.² Gren, H.³

76
- 0037445909
- 10.1016/S0301-0104(03)00026-0
- L. N. Oliveira, O. A. V. Amaral, M. A. Castro, and T. L. Fonseca, Chem. Phys. 289, 221 (2003); 10.1016/S0301-0104(03)00026-0
- (2003) Chem. Phys. , vol.289 , pp. 221
- Oliveira, L.N.¹ Amaral, O.A.V.² Castro, M.A.³ Fonseca, T.L.⁴

77
- 23744448895
- The structure and the large nonlinear optical properties of Li@calix[4]pyrrole
- DOI 10.1021/ja050601w
- W. Chen, Z.-R. Li, D. Wu, Y. Li, C.-C. Sun, and F. L. Gu, J. Am. Chem. Soc. 127, 10977 (2005); 10.1021/ja050601w (Pubitemid 41129873)
- (2005) Journal of the American Chemical Society , vol.127 , Issue.31 , pp. 10977-10981
- Chen, W.¹ Li, Z.-R.² Wu, D.³ Li, Y.⁴ Sun, C.-C.⁵ Gu, F.L.⁶

78
- 23144433409
- Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains
- DOI 10.1016/j.cplett.2005.06.106, PII S0009261405009590
- M. Spassova, B. Champagne, and B. Kirtman, Chem. Phys. Lett. 412, 217 (2005); 10.1016/j.cplett.2005.06.106 (Pubitemid 41085113)
- (2005) Chemical Physics Letters , vol.412 , Issue.1-3 , pp. 217-222
- Spassova, M.¹ Champagne, B.² Kirtman, B.³

79
- 57049089955
- 10.1021/jp8040023
- F. Ma, Z. R. Li, H. L. Xu, Z. J. Li, Z. S. Li, Y. Aoki, and F. L. Gu, J. Phys. Chem. A 112, 11462 (2008); 10.1021/jp8040023
- (2008) J. Phys. Chem. A , vol.112 , pp. 11462
- Ma, F.¹ Li, Z.R.² Xu, H.L.³ Li, Z.J.⁴ Li, Z.S.⁵ Aoki, Y.⁶ Gu, F.L.⁷

80
- 58149087014
- 10.1039/b809161g
- Z. J. Li, F. F. Wang, Z. R. Li, H. L. Xu, X. R. Huang, D. Wu, W. Chen, G. T. Yu, F. L. Gu, and Y. Aoki, Phys. Chem. Chem. Phys. 11, 402 (2009); 10.1039/b809161g
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 402
- Li, Z.J.¹ Wang, F.F.² Li, Z.R.³ Xu, H.L.⁴ Huang, X.R.⁵ Wu, D.⁶ Chen, W.⁷ Yu, G.T.⁸ Gu, F.L.⁹ Aoki, Y.¹⁰

81
- 65949116825
- 10.1002/jcc.21140
- H. L. Xu, F. F. Wang, Z. R. Li, B. Q. Wang, D. Wu, W. Chen, G. T. Yu, F. L. Gu, and Y. Aoki, J. Comput. Chem. 30, 1128 (2009). 10.1002/jcc.21140
- (2009) J. Comput. Chem. , vol.30 , pp. 1128
- Xu, H.L.¹ Wang, F.F.² Li, Z.R.³ Wang, B.Q.⁴ Wu, D.⁵ Chen, W.⁶ Yu, G.T.⁷ Gu, F.L.⁸ Aoki, Y.⁹

82
- 65949115066
- 10.1063/1.3134744
- J. R. Hammond and K. Kowalski, J. Chem. Phys. 130, 194108 (2009). 10.1063/1.3134744
- (2009) J. Chem. Phys. , vol.130 , pp. 194108
- Hammond, J.R.¹ Kowalski, K.²

83
- 49149121051
- 10.1063/1.2936121
- K. Y. Suponitsky, S. Tafur, and A. E. Masunov, J. Chem. Phys. 129, 044109 (2008). 10.1063/1.2936121
- (2008) J. Chem. Phys. , vol.129 , pp. 044109
- Suponitsky, K.Y.¹ Tafur, S.² Masunov, A.E.³

84
- 0343169730
- 10.1021/jp993839d
- B. Champagne, E. A. Perpte, D. Jacquemin, S. J. A. van Gisbergen, E. J. Baerends, C. Soubra-Ghaoui, K. Robins, and B. Kirtman, J. Phys. Chem. A 104, 4755 (2000). 10.1021/jp993839d
- (2000) J. Phys. Chem. A , vol.104 , pp. 4755
- Champagne, B.¹ Perpte, E.A.² Jacquemin, D.³ Van Gisbergen, S.J.A.⁴ Baerends, E.J.⁵ Soubra-Ghaoui, C.⁶ Robins, K.⁷ Kirtman, B.⁸

85
- 22844452432
- Density-functional theory (hyper)polarizabilities of push-pull π -conjugated systems: Treatment of exact exchange and role of correlation
- DOI 10.1063/1.1926275, 014319
- F. A. Bulat, A. Toro-Labbé, B. Champagne, B. Kirtman, and W. Yang, J. Chem. Phys. 123, 014319 (2005). 10.1063/1.1926275 (Pubitemid 41037061)
- (2005) Journal of Chemical Physics , vol.123 , Issue.1 , pp. 1-7
- Bulat, F.A.¹ Toro-Labb, A.² Champagne, B.³ Kirtman, B.⁴ Yang, W.⁵

86
- 23344450290
- Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method
- DOI 10.1063/1.1935514, 234111
- M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao, J. Chem. Phys. 122, 234111 (2005); 10.1063/1.1935514 (Pubitemid 41100398)
- (2005) Journal of Chemical Physics , vol.122 , Issue.23 , pp. 1-10
- Kamiya, M.¹ Sekino, H.² Tsuneda, T.³ Hirao, K.⁴

87
- 33846095924
- H. Sekino, Y. Maeda, M. Kamiya, and K. Hirao, J. Chem. Phys. 126, 014107 (2007);
- (2007) J. Chem. Phys. , vol.126 , pp. 014107
- Sekino, H.¹ Maeda, Y.² Kamiya, M.³ Hirao, K.⁴

88
- 34249059034
- D. Jacquemin, E. A. Perpte, M. Medved, G. Scalmani, M. J. Frisch, R. Kobayashi, and C. Adamo, J. Chem. Phys. 126, 191108 (2007);
- (2007) J. Chem. Phys. , vol.126 , pp. 191108
- Jacquemin, D.¹ Perpte, E.A.² Medved, M.³ Scalmani, G.⁴ Frisch, M.J.⁵ Kobayashi, R.⁶ Adamo, C.⁷

89
- 65949121145
- P. A. Limacher, K. V. Mikkelsen, and H. P. Lthi, J. Chem. Phys. 130, 194114 (2009);
- (2009) J. Chem. Phys. , vol.130 , pp. 194114
- Limacher, P.A.¹ Mikkelsen, K.V.² Lthi, H.P.³

90
- 70349619774
- S. Borini, P. A. Limacher, and H. P. Luthi, J. Chem. Phys. 131, 124105 (2009);
- (2009) J. Chem. Phys. , vol.131 , pp. 124105
- Borini, S.¹ Limacher, P.A.² Luthi, H.P.³

91
- 67649831584
- 10.1002/qua.22026
- J. W. Song, M. A. Watson, H. Sekino, and K. Hirao, Int. J. Quantum Chem. 109, 2012 (2009). 10.1002/qua.22026
- (2009) Int. J. Quantum Chem. , vol.109 , pp. 2012
- Song, J.W.¹ Watson, M.A.² Sekino, H.³ Hirao, K.⁴

92
- 20744438802
- Acido- And phototriggered NLO properties enhancement
- DOI 10.1021/jp0442450
- L. Sanguinet, J. L. Pozzo, V. Rodriguez, F. Adamietz, F. Castet, L. Ducasse, and B. Champagne, J. Phys. Chem. B 109, 11139 (2005); 10.1021/jp0442450 (Pubitemid 40850452)
- (2005) Journal of Physical Chemistry B , vol.109 , Issue.22 , pp. 11139-11150
- Sanguinet, L.¹ Pozzo, J.-L.² Rodriguez, V.³ Adamietz, F.⁴ Castet, F.⁵ Ducasse, L.⁶ Champagne, B.⁷

93
- 47149117985
- 10.1021/jp711511t
- A. Plaquet, M. Guillaume, B. Champagne, L. Rougier, F. Manois, V. Rodriguez, J.-L. Pozzo, L. Ducasse, and F. Castet, J. Phys. Chem. C 112, 5638 (2008); 10.1021/jp711511t
- (2008) J. Phys. Chem. C , vol.112 , pp. 5638
- Plaquet, A.¹ Guillaume, M.² Champagne, B.³ Rougier, L.⁴ Manois, F.⁵ Rodriguez, V.⁶ Pozzo, J.-L.⁷ Ducasse, L.⁸ Castet, F.⁹

94
- 53349151931
- A. Bossi, E. Licandro, S. Maiorana, C. Rigamonti, S. Righetto, G. R. Stephenson, M. Spassova, E. Botek, and B. Champagne, J. Phys. Chem. C 112, 7900 (2008);
- (2008) J. Phys. Chem. C , vol.112 , pp. 7900
- Bossi, A.¹ Licandro, E.² Maiorana, S.³ Rigamonti, C.⁴ Righetto, S.⁵ Stephenson, G.R.⁶ Spassova, M.⁷ Botek, E.⁸ Champagne, B.⁹

95
- 62349102781
- 10.1002/chem.200801967
- F. Manois, J. L. Pozzo, J. Pan, F. Adamietz, V. Rodriguez, L. Ducasse, F. Castet, A. Plaquet, and B. Champagne, Chem.-Eur. J. 15, 2560 (2009); 10.1002/chem.200801967
- (2009) Chem.-Eur. J. , vol.15 , pp. 2560
- Manois, F.¹ Pozzo, J.L.² Pan, J.³ Adamietz, F.⁴ Rodriguez, V.⁵ Ducasse, L.⁶ Castet, F.⁷ Plaquet, A.⁸ Champagne, B.⁹

96
- 77954949366
- 10.1021/jp103556c
- E. Bogdan, A. Plaquet, L. Antonov, V. Rodriguez, L. Ducasse, B. Champagne, and F. Castet, J. Phys. Chem. C 114, 12760 (2010); 10.1021/jp103556c
- (2010) J. Phys. Chem. C , vol.114 , pp. 12760
- Bogdan, E.¹ Plaquet, A.² Antonov, L.³ Rodriguez, V.⁴ Ducasse, L.⁵ Champagne, B.⁶ Castet, F.⁷

97
- 77954735291
- S. Sergeyev, D. Didier, V. Boitsov, A. Teshome, I. Asselberghs, K. Clays, C. M. L. Vande Velde, A. Plaquet, and B. Champagne, Chem.-Eur. J. 16, 8181 (2010).
- (2010) Chem.-Eur. J. , vol.16 , pp. 8181
- Sergeyev, S.¹ Didier, D.² Boitsov, V.³ Teshome, A.⁴ Asselberghs, I.⁵ Clays, K.⁶ Vande Velde, C.M.L.⁷ Plaquet, A.⁸ Champagne, B.⁹

98
- 33746217377
- Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull π-conjugated systems
- DOI 10.1063/1.2206181
- B. Champagne and B. Kirtman, J. Chem. Phys. 125, 024101 (2006). 10.1063/1.2206181 (Pubitemid 44088332)
- (2006) Journal of Chemical Physics , vol.125 , Issue.2 , pp. 024101
- Champagne, B.¹ Kirtman, B.²

99
- 41049095335
- Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers
- DOI 10.1063/1.2885051
- B. Kirtman, S. Bonness, A. Ramirez-Solis, B. Champagne, H. Matsumoto, and H. Sekino, J. Chem. Phys. 128, 114108 (2008). 10.1063/1.2885051 (Pubitemid 351423187)
- (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 114108
- Kirtman, B.¹ Bonness, S.² Ramirez-Solis, A.³ Champagne, B.⁴ Matsumoto, H.⁵ Sekino, H.⁶

100
- 31144454180
- Semiempirical hybrid density functional with perturbative second-order correlation
- DOI 10.1063/1.2148954, 034108
- S. Grimme, J. Chem. Phys. 124, 034108 (2006); 10.1063/1.2148954 (Pubitemid 43133751)
- (2006) Journal of Chemical Physics , vol.124 , Issue.3 , pp. 1-16
- Grimme, S.¹

101
- 34047188623
- F. Neese, T. Schwabe, and S. Grimme, J. Chem. Phys. 126, 124115 (2007).
- (2007) J. Chem. Phys. , vol.126 , pp. 124115
- Neese, F.¹ Schwabe, T.² Grimme, S.³

102
- 77955553348
- 10.1021/ct100212p
- M. Biczysko, P. Panek, G. Scalmani, J. Bloino, and V. Barone, J. Chem. Theory Comput. 6, 2115 (2010). 10.1021/ct100212p
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 2115
- Biczysko, M.¹ Panek, P.² Scalmani, G.³ Bloino, J.⁴ Barone, V.⁵

103
- 63849263996
- 10.1021/jp9003938
- T. Schwabe and S. Grimme, J. Phys. Chem. A 113, 3005 (2009). 10.1021/jp9003938
- (2009) J. Phys. Chem. A , vol.113 , pp. 3005
- Schwabe, T.¹ Grimme, S.²

104
- 39349108218
- Double-hybrid density functional theory for excited electronic states of molecules
- DOI 10.1063/1.2772854
- S. Grimme and F. Neese, J. Chem. Phys. 127, 154116 (2007). 10.1063/1.2772854 (Pubitemid 351260751)
- (2007) Journal of Chemical Physics , vol.127 , Issue.15 , pp. 154116
- Grimme, S.¹ Neese, F.²

105
- 33947233977
- 10.1021/ct600224b
- S. Grimme, M. Steinmetz, and M. Korth, J. Chem. Theory Comput. 3, 42 (2007); 10.1021/ct600224b
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 42
- Grimme, S.¹ Steinmetz, M.² Korth, M.³

106
- 38649139899
- 10.1016/j.chemphys.2007.07.001
- F. Wennmohs and F. Neese, Chem. Phys. 343, 217 (2008); 10.1016/j.chemphys.2007.07.001
- (2008) Chem. Phys. , vol.343 , pp. 217
- Wennmohs, F.¹ Neese, F.²

107
- 60849105389
- 10.1021/ic801535v
- M. Rmelt, S. Ye, and F. Neese, Inorg. Chem. 48, 784 (2009); 10.1021/ic801535v
- (2009) Inorg. Chem. , vol.48 , pp. 784
- Rmelt, M.¹ Ye, S.² Neese, F.³

108
- 63849287796
- 10.1021/jp809341g
- P. Seal and S. Chakrabarti, J. Phys. Chem. A 113, 1377 (2009); 10.1021/jp809341g
- (2009) J. Phys. Chem. A , vol.113 , pp. 1377
- Seal, P.¹ Chakrabarti, S.²

109
- 77949383325
- 10.1021/ic9024662
- S. Grimme and J.-P. Djukic, Inorg. Chem. 49, 2911 (2010). 10.1021/ic9024662
- (2010) Inorg. Chem. , vol.49 , pp. 2911
- Grimme, S.¹ Djukic, J.-P.²

110
- 33749666028
- 10.1039/b608478h
- T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 8, 4398 (2006). 10.1039/b608478h
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 4398
- Schwabe, T.¹ Grimme, S.²

111
- 38349098260
- 10.1021/jp076521r
- A. Menon, G. Wood, D. Moran, and L. Radom, J. Phys. Chem. A 111, 13638 (2007). 10.1021/jp076521r
- (2007) J. Phys. Chem. A , vol.111 , pp. 13638
- Menon, A.¹ Wood, G.² Moran, D.³ Radom, L.⁴

112
- 0038617502
- 10.1063/1.1569242
- S. Grimme, J. Chem. Phys. 118, 9095 (2003). 10.1063/1.1569242
- (2003) J. Chem. Phys. , vol.118 , pp. 9095
- Grimme, S.¹

113
- 0345763760
- 10.1002/jcc.10365
- M. Piacenza and S. Grimme, J. Comput. Chem. 25, 83 (2004); 10.1002/jcc.10365
- (2004) J. Comput. Chem. , vol.25 , pp. 83
- Piacenza, M.¹ Grimme, S.²

114
- 2942657242
- 10.1016/j.cplett.2004.05.063
- M. Gerenkamp and S. Grimme, Chem. Phys. Lett. 392, 229 (2004); 10.1016/j.cplett.2004.05.063
- (2004) Chem. Phys. Lett. , vol.392 , pp. 229
- Gerenkamp, M.¹ Grimme, S.²

115
- 9144254001
- 10.1021/om049521b
- I. Hyla-Kryspin and S. Grimme, Organometallics 23, 5581 (2004); 10.1021/om049521b
- (2004) Organometallics , vol.23 , pp. 5581
- Hyla-Kryspin, I.¹ Grimme, S.²

116
- 33748762575
- 10.1021/ct050122n
- M. Parac, M. Etinski, M. Peric, and S. Grimme, J. Chem. Theor. Comput. 1, 1110 (2005); 10.1021/ct050122n
- (2005) J. Chem. Theor. Comput. , vol.1 , pp. 1110
- Parac, M.¹ Etinski, M.² Peric, M.³ Grimme, S.⁴

117
- 33845959199
- Time dependent density functional theory calculations for electronic circular dichroism spectra and optical rotations of conformationally flexible chiral donor - Acceptor dyad
- DOI 10.1021/jo061855i
- T. Mori, Y. Inoue, and S. Grimme, J. Org. Chem. 71, 9797 (2006); 10.1021/jo061855i (Pubitemid 46032644)
- (2006) Journal of Organic Chemistry , vol.71 , Issue.26 , pp. 9797-9806
- Mori, T.¹ Inoue, Y.² Grimme, S.³

118
- 34250306276
- Optimized spin-component scaled second-order Mller-Plesset perturbation theory for intermolecular interaction energies
- DOI 10.1080/00268970701283781, PII 779449801
- R. A. Distasio and M. Head-Gordon, Mol. Phys. 105, 1073 (2007); 10.1080/00268970701283781 (Pubitemid 46911864)
- (2007) Molecular Physics , vol.105 , Issue.8 , pp. 1073-1083
- Distasio Jr., R.A.¹ Head-Gordon, M.²

119
- 35948943096
- 10.1039/b710330a
- J. C. Sancho-Garca and A. J. Perez-Jimenez, Phys. Chem. Chem. Phys. 9, 5874 (2007); 10.1039/b710330a
- (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 5874
- Sancho-Garca, J.C.¹ Perez-Jimenez, A.J.²

120
- 43449111188
- 10.1039/b718494h
- R. A. Bashorz, F. A. Bischoff, S. Hoefener, W. Klopper, P. Ottiger, R. Leist, J. A. Frey, and S. Leutwyler, Phys. Chem. Chem. Phys. 10, 2758 (2008); 10.1039/b718494h
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 2758
- Bashorz, R.A.¹ Bischoff, F.A.² Hoefener, S.³ Klopper, W.⁴ Ottiger, P.⁵ Leist, R.⁶ Frey, J.A.⁷ Leutwyler, S.⁸

121
- 57349152168
- 10.1002/cphc.200800578
- L. Goerigk and S. Grimme, ChemPhysChem 9, 2467 (2008); 10.1002/cphc.200800578
- (2008) ChemPhysChem , vol.9 , pp. 2467
- Goerigk, L.¹ Grimme, S.²

122
- 57949107440
- 10.1021/jp8051664
- K. Pluhakova, S. Grimme, and P. Hobza, J. Phys. Chem. A 112, 12469 (2008); 10.1021/jp8051664
- (2008) J. Phys. Chem. A , vol.112 , pp. 12469
- Pluhakova, K.¹ Grimme, S.² Hobza, P.³

123
- 63849263996
- T. Schwabe and S. Grimme, J. Phys. Chem. A 113, 3005 (2009);
- (2009) J. Phys. Chem. A , vol.113 , pp. 3005
- Schwabe, T.¹ Grimme, S.²

124
- 67650558411
- 10.1021/ja9003624
- F. Schoenebeck, D. H. Ess, G. O. Jones, and K. N. Houk, J. Am. Chem. Soc. 131, 8121 (2009); 10.1021/ja9003624
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 8121
- Schoenebeck, F.¹ Ess, D.H.² Jones, G.O.³ Houk, K.N.⁴

125
- 64949109858
- 10.1021/jp808173h
- H. F. Bettinger, T. Kar, and E. Sanchez-Garcia, J. Phys. Chem. A 113, 3353 (2009); 10.1021/jp808173h
- (2009) J. Phys. Chem. A , vol.113 , pp. 3353
- Bettinger, H.F.¹ Kar, T.² Sanchez-Garcia, E.³

126
- 77949469085
- Y. Geng, T. Takatani, E. G. Hohenstein, and C. D. Sherrill, J. Phys. Chem. A 114, 3576 (2010);
- (2010) J. Phys. Chem. A , vol.114 , pp. 3576
- Geng, Y.¹ Takatani, T.² Hohenstein, E.G.³ Sherrill, C.D.⁴

127
- 77951119829
- 10.1063/1.3378024
- T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010); 10.1063/1.3378024
- (2010) J. Chem. Phys. , vol.132 , pp. 144104
- Takatani, T.¹ Hohenstein, E.G.² Malagoli, M.³ Marshall, M.S.⁴ Sherrill, C.D.⁵

128
- 77953918924
- 10.1039/c003951a
- R. Huenerbein, B. Schirmer, J. Moellmann, and S. Grimme, Phys. Chem. Chem. Phys. 12, 6940 (2010); 10.1039/c003951a
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 6940
- Huenerbein, R.¹ Schirmer, B.² Moellmann, J.³ Grimme, S.⁴

129
- 77954781520
- 10.1002/cphc.201000084
- R. Cuypers, E. J. R. Sudhlter, and Ha. Zuilhof, ChemPhysChem 11, 2230 (2010). 10.1002/cphc.201000084
- (2010) ChemPhysChem , vol.11 , pp. 2230
- Cuypers, R.¹ Sudhlter, E.J.R.² Zuilhof, Ha.³

130
- 70349269732
- 10.1002/qua.22177
- B. Champagne and B. Kirtman, Int. J. Quantum Chem. 109, 3103 (2009). 10.1002/qua.22177
- (2009) Int. J. Quantum Chem. , vol.109 , pp. 3103
- Champagne, B.¹ Kirtman, B.²

131
- 0002232990
- 10.1063/1.1701512
- H. D. Cohen and C. C. J. Roothaan, J. Chem. Phys. 43, S34 (1965). 10.1063/1.1701512
- (1965) J. Chem. Phys. , vol.43 , pp. 34
- Cohen, H.D.¹ Roothaan, C.C.J.²

132
- 34247355539
- Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
- DOI 10.1063/1.2721532
- J. W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 154105 (2007). 10.1063/1.2721532 (Pubitemid 46644908)
- (2007) Journal of Chemical Physics , vol.126 , Issue.15 , pp. 154105
- Song, J.-W.¹ Hirosawa, T.² Tsuneda, T.³ Hirao, K.⁴

133
- 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. 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

134
- 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. 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

135
- 0037306665
- I. ernuk, V. Kell, and A. Sadlej, J. Collect. Czech. Chem. Commun. 68, 211 (2003); 10.1135/cccc20030211
- (2003) J. Collect. Czech. Chem. Commun. , vol.68 , pp. 211
- Ernuk, I.¹ Kell, V.² Sadlej, A.³

136
- 0001583597
- A. Sadlej, J. Collect. Czech. Chem. Commun. 53, 1995 (1988);
- (1988) J. Collect. Czech. Chem. Commun. , vol.53 , pp. 1995
- Sadlej, A.¹

137
- 1542478809
- 10.1007/BF01127101
- A. Sadlej, J. Theor. Chim. Acta 79, 123 (1991). 10.1007/BF01127101
- (1991) J. Theor. Chim. Acta , vol.79 , pp. 123
- Sadlej, A.¹

138
- 0038626673
- Revision D.02. Gaussian Inc., Wallingford, CT.
- M. J. T. Frisch, G. W. Schlegel, H. B. Scuseria, gaussian 03, Revision D.02. Gaussian Inc., Wallingford, CT, 2004.
- (2004) Gaussian 03
- Frisch, M.J.T.¹ Schlegel, G.W.² Scuseria, H.B.³

139
- 70450206724
- Revision A.02. Gaussian Inc., Wallingford, CT.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, gaussian 09, Revision A.02. Gaussian Inc., Wallingford, CT, 2009.
- (2009) Gaussian 09
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

140
- 0000623401
- 10.1021/ja00085a052
- G. Bourhill, J.-L. Bredas, L.-T. Cheng, S. R. Marder, F. Meyers, J. W. Perry, and B. G. Tiemann, J. Am. Chem. Soc. 116, 2619 (1994); 10.1021/ja00085a052
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 2619
- Bourhill, G.¹ Bredas, J.-L.² Cheng, L.-T.³ Marder, S.R.⁴ Meyers, F.⁵ Perry, J.W.⁶ Tiemann, B.G.⁷

141
- 0028218732
- 10.1126/science.263.5146.511
- S. R. Marder, L.-T. Cheng, B. G. Tiemann, A. C. Friedli, M. Blanchard-Desce, J. W. Perry, and J. Skindhj, Science 263, 511 (1994). 10.1126/science.263.5146.511
- (1994) Science , vol.263 , pp. 511
- Marder, S.R.¹ Cheng, L.-T.² Tiemann, B.G.³ Friedli, A.C.⁴ Blanchard-Desce, M.⁵ Perry, J.W.⁶ Skindhj, J.⁷

142
- 33745510685
- Ab initio diradical/zwitterionic polarizabilities and hyperpolarizabilities in twisted double bonds
- DOI 10.1021/jp056580+
- C. M. Isborn, E. R. Davidson, and B. H. Robinson, J. Phys. Chem. A 110, 7189 (2006). 10.1021/jp056580+(Pubitemid 43958698)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.22 , pp. 7189-7196
- Isborn, C.M.¹ Davidson, E.R.² Robinson, B.H.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.