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Volumn 117, Issue 2, 2002, Pages 581-592

Chiroptical properties from time-dependent density functional theory. II: Optical rotations of small to medium sized organic molecules

(5) Autschbach, Jochen a Patchkovskii, Serguei a Ziegler, Tom a Van Gisbergen, Stan J A b Baerends, Evert Jan b

a UNIVERSITY OF CALGARY (Canada)

b VU UNIVERSITY AMSTERDAM (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; LIGHT POLARIZATION; MOLECULAR VIBRATIONS; OPTICAL ROTATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; STEREOCHEMISTRY;

OPTICAL ROTATION DISPERSION (ORD);

MOLECULAR DYNAMICS;

EID: 0037043411 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1477925 Document Type: Article

Times cited : (173)

References (50)

1
- 0003462530
- Wiley, New York
- (1979) The Molecular Basis of Optical Activity
- Charney, E.¹

2
- 0003684036
- Holden-Day, San Francisco
- (1965) Optical Rotatory Dispersion and Circular Dichroism in Organic Chemistry
- Crabbé, P.¹

3
- 0003546549
- VCH, New York
- (1994) Circular Dichroism: Principles and Applications
- Nakanishi, K.¹ Berova, N.² Woody, R.W.³

4
- 0003755966
- McGraw-Hill, New York
- (1960) Optical Rotatory Dispersion
- Djerassi, C.¹

5
- 1542776405
- (1937) Rev. Mod. Phys. , vol.9 , pp. 432
- Condom, E.U.¹

6
- 0001478278
- (1962) Adv. Chem. Phys. , vol.4 , pp. 67
- Moscowitz, A.¹

7
- 0000662541
- (1980) Adv. Chem. Phys. , vol.44 , pp. 545
- Hansen, A.E.¹ Bouman, T.D.²

8
- 0031750235
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 6160
- Polavarapu, P.L.¹ Chakraborty, D.K.²

9
- 1542595937
- (1990) Adv. Quantum Chem. , vol.21 , pp. 255
- Gross, E.K.U.¹ Kohn, W.²

10
- 0002301098
- (1996) Top. Curr. Chem. , vol.181 , pp. 81
- Gross, E.K.U.¹ Dobson, J.F.² Petersilka, M.³

11
- 0003454331
- edited by J. F. Dobson, G. Vignale, and M. P. Das (Plenum, New York)
- (1998) Electronic Density Functional Theory. Recent Progress and New Directions , pp. 43-53
- Dobson, J.F.¹

12
- 0034090652
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 1717
- Furche, F.¹

13
- 0030570285
- (1996) Chem. Phys. Lett. , vol.256 , pp. 454
- Bauernschmitt, R.¹ Ahlrichs, R.²

14
- 0037156098
- (2002) J. Chem. Phys. , vol.116 , pp. 6930
- Autschbach, J.¹ Ziegler, T.² Van Gisbergen, S.J.A.³ Baerends, E.J.⁴

15
- 0030580848
- (1996) Chem. Phys. Lett. , vol.252 , pp. 211
- Cheeseman, J.R.¹ Frisch, M.J.² Devlin, F.J.³ Stephens, P.J.⁴

16
- 0030018579
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 6327
- Devlin, F.J.¹ Stephens, P.J.² Cheeseman, J.R.³ Frisch, M.J.⁴

17
- 84962476313
- (2001) J. Phys. Chem. A , vol.105 , pp. 5356
- Stephens, P.J.¹ Devlin, F.J.² Cheeseman, J.R.³ Frisch, M.J.⁴

18
- 0000001360
- (2001) Chem. Phys. Lett. , vol.339 , pp. 380
- Grimme, S.¹

19
- 0037028480
- (2002) Chem. Phys. Lett. , vol.352 , pp. 533
- Ruud, K.¹ Helgaker, T.²

20
- 0003307262
- (1999) Phys. Rev. A , vol.60 , pp. 1271
- Yabana, K.¹ Bertsch, G.F.²

21
- 0009988059
- Amsterdam density functional program
- Vrije Universiteit, Amsterdam
- Theoretical Chemistry

22
- 28144440701
- (1992) J. Comput. Phys. , vol.99 , pp. 84
- Te Velde, G.¹ Baerends, E.J.²

23
- 0003474593
- STEF, Cagliari
- (1995) Methods and Techniques for Computational Chemistry
- Fonseca Guerra, C.¹ Visser, O.² Snijders, J.G.³ Te Velde, G.⁴ Baerends, E.J.⁵

24
- 0005978516
- (2001) J. Comput. Chem. , vol.22 , pp. 931
- Te Velde, G.¹

25
- 10844284893
- (1995) J. Chem. Phys. , vol.103 , pp. 9347
- Van Gisbergen, S.J.A.¹ Snijders, J.G.² Baerends, E.J.³

26
- 0033131603
- (1999) Comput. Phys. Commun. , vol.118 , pp. 119
- Van Gisbergen, S.J.A.¹ Snijders, J.G.² Baerends, E.J.³

27
- 0000211269
- (2000) J. Chem. Phys. , vol.112 , pp. 1344
- Schipper, P.R.T.¹ Gritsenko, O.V.² Van Gisbergen, S.J.A.³ Baerends, E.J.⁴

28
- 0035396931
- (2001) J. Chem. Phys. , vol.115 , pp. 26
- Patchkovskii, S.¹ Autschbach, J.² Ziegler, T.³

29
- 0037080906
- (2002) J. Chem. Phys. , vol.116 , pp. 891
- Autschbach, J.¹ Ziegler, T.²

30
- 0035826453
- (2001) J. Chem. Phys. , vol.114 , pp. 5982
- Furche, F.¹

31
- 0004236128
- Academic, New York
- (1957) Quantum Chemistry
- Kauzmann, W.¹

32
- 0000757103
- (1967) Adv. Chem. Phys. , vol.12 , pp. 107
- Buckingham, A.D.¹

33
- 0011143186
- (1996) J. Chem. Phys. , vol.104 , pp. 5134
- Jamorski, C.¹ Casida, M.E.² Salahub, D.R.³

34
- 0003759441
- edited by D. P. Chong (World Scientific, Singapore)
- (1995) Recent Advances in Density Functional Methods , vol.1
- Casida, M.E.¹

35
- 0003574406
- Academic, New York
- (1981) Second Quantization-based Methods in Quantum Chemistry
- Jørgensen, P.¹ Simons, J.²

36
- 0000023796
- (2000) J. Comput. Chem , vol.21 , pp. 1511
- Van Gisbergen, S.J.A.¹ Fonseca-Guerra, C.² Baerends, E.J.³

37
- 36449002758
- (1993) J. Chem. Phys. , vol.98 , pp. 4753
- Guan, J.¹

38
- 0000621478
- (1998) Phys. Rev. A , vol.57 , pp. 2556
- Van Gisbergen, S.J.A.¹

39
- 0010026125
- unpublished
- Chong, D.P.¹ Van Gisbergen, S.J.A.² Baerends, E.J.³

40
- 0000287603
- (1998) J. Chem. Phys. , vol.108 , pp. 4439
- Casida, M.E.¹ Jamorski, C.² Casida, K.C.³ Salahub, D.R.⁴

41
- 0000216001
- (1989) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

42
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

43
- 5944261746
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

44
- 4043083704
- (1986) Phys. Rev. B , vol.34 , pp. 7406
- Perdew, J.P.¹

45
- 0000120325
- (1991) Chem. Phys. Lett. , vol.180 , pp. 477
- Carnell, M.¹

46
- 0000527253
- (1971) J. Am. Chem. Soc. , vol.93 , pp. 4932
- Moore, W.R.¹ Anderson, H.W.² Clark, S.D.³ Ozretich, T.M.⁴

47
- 0031315083
- (1997) Chem. Phys. , vol.224 , pp. 143
- Pulm, F.¹ Schramm, J.² Hormes, J.³ Grimme, S.⁴ Peyerimhoff, S.⁵

48
- 0001514454
- (1974) Chem. Ber. , vol.107 , pp. 2923
- Bestmann, H.J.¹ Both, W.²

49
- 0010025877
- (1968) Tetrahedron Lett. , vol.31 , pp. 3507
- Martin, R.H.¹ Flammang-Barbieux, M.² Cosyn, J.P.³ Gelbcke, M.⁴

50
- 0010063139
- J. Chem. Soc. A , vol.1971 , pp. 756
- Brickell, W.S.¹ Brown, A.² Kemp, C.M.³ Mason, S.F.⁴

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