SCOPUS 정보 검색 플랫폼

Volumn 34, Issue 22, 2013, Pages 1890-1898

129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

(4) Standara, Stanislav a,b Kulhánek, Petr b Marek, Radek b Straka, Michal a,b

a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY (Czech Republic)

b MASARYK UNIVERSITY (Czech Republic)

Author keywords

dynamical averaging; explicit solvent; relativistic effects

Indexed keywords

BENZENE; CHEMICAL SHIFT; ISOMERS; MOLECULAR DYNAMICS; RELATIVITY;

COMPUTATIONAL PROTOCOLS; DYNAMICAL AVERAGING; EXPLICIT SOLVENTS; MOLECULAR DYNAMICS TRAJECTORIES; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; NUCLEAR MAGNETIC SHIELDINGS; RELATIVISTIC CORRECTION; RELATIVISTIC EFFECTS;

SOLVENTS;

BENZENE; FULLERENE C60; FULLERENE DERIVATIVE; SOLVENT; XENON;

129XE NMR; ARTICLE; CHEMISTRY; DYNAMICAL AVERAGING; EXPLICIT SOLVENT; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RELATIVISTIC EFFECTS; STANDARD; XE@C60;

129XE NMR; DYNAMICAL AVERAGING; EXPLICIT SOLVENT; RELATIVISTIC EFFECTS; XE@C60;

BENZENE; FULLERENES; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATION; REFERENCE STANDARDS; SOLVENTS; XENON; XENON ISOTOPES;

EID: 84880134370 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23334 Document Type: Article

Times cited : (23)

References (81)

1
- 0033829819
- M Gerken, G. Schröbilgen, Coord. Chem. Rev. 2000, 197, 335.
- (2000) Coord. Chem. Rev. , vol.197 , pp. 335
- Gerken, M.¹ Schröbilgen, G.²

2
- 0012257194
- C. I. Ratcliffe, Annu. Rep. NMR Spectrosc. 1998, 36, 123.
- (1998) Annu. Rep. NMR Spectrosc. , vol.36 , pp. 123
- Ratcliffe, C.I.¹

3
- 0348183162
- In; E. E. Burnell, C. A. de Lange, Eds; Kluwer, Dordrecht, Singapore
- J. Jokisaari, In NMR of Ordered Liquids;, E. E. Burnell, C. A. de Lange, Eds; Kluwer, Dordrecht, Singapore, 2003; pp. 109-135.
- (2003) NMR of Ordered Liquids , pp. 109-135
- Jokisaari, J.¹

4
- 78651459410
- In; R. Dong, Eds; World Scientific Publishing Co Pte Ltd, Dordrecht, Singapore
- J. Jokisaari, In Nuclear Magnetic Resonance Spectroscopy of Liquid Crystals;, R. Dong, Eds; World Scientific Publishing Co Pte Ltd, Dordrecht, Singapore, 2009; pp. 79-116.
- (2009) Nuclear Magnetic Resonance Spectroscopy of Liquid Crystals , pp. 79-116
- Jokisaari, J.¹

5
- 0008296230
- J. Jokisaari, Prog. Nucl. Magn. Reson. Spectr. 1994, 26, 1.
- (1994) Prog. Nucl. Magn. Reson. Spectr. , vol.26 , pp. 1
- Jokisaari, J.¹

6
- 84864517642
- M. P. Ledbetter, G. Saielli, A. Bagno, N. Tran, M. V. Romalis, Proc. Natl. Acad. Sci. USA 2012, 109, 12393.
- (2012) Proc. Natl. Acad. Sci. USA , vol.109 , pp. 12393
- Ledbetter, M.P.¹ Saielli, G.² Bagno, A.³ Tran, N.⁴ Romalis, M.V.⁵

7
- 0001014684
- In, p. Springer, Heidelberg.
- D. Raftery, B. F. Chmelka, In NMR Basic Principles and Progress, Vol. 30; 1994, p. 111, Springer, Heidelberg.
- (1994) NMR Basic Principles and Progress , vol.30 , pp. 111
- Raftery, D.¹ Chmelka, B.F.²

8
- 79955942016
- K. V. Romanenko, Annu. Rep. NMR Spectrosc. 2010, 69, 1.
- (2010) Annu. Rep. NMR Spectrosc. , vol.69 , pp. 1
- Romanenko, K.V.¹

9
- 34047276429
- Y. P. Yampolskii, Russ. Chem. Rev. 2007, 76, 59.
- (2007) Russ. Chem. Rev. , vol.76 , pp. 59
- Yampolskii, Y.P.¹

10
- 0000083410
- B. Nagasaka, H. Omi, T. Eguchi, H. Nakayama, N. Nakamura, Chem. Phys. Lett. 2001, 340, 473.
- (2001) Chem. Phys. Lett. , vol.340 , pp. 473
- Nagasaka, B.¹ Omi, H.² Eguchi, T.³ Nakayama, H.⁴ Nakamura, N.⁵

11
- 66449138098
- L. Yang, C. Tulk, D. Klug, I. L. Moudrakovski, C. I. Ratcliffe, J. A. Ripmeester, B. Chakoumakos, L. Ehm, D. Martin, J. Parise, Proc. Nat. Acad. Sci. 2009, 106, 6060.
- (2009) Proc. Nat. Acad. Sci. , vol.106 , pp. 6060
- Yang, L.¹ Tulk, C.² Klug, D.³ Moudrakovski, I.L.⁴ Ratcliffe, C.I.⁵ Ripmeester, J.A.⁶ Chakoumakos, B.⁷ Ehm, L.⁸ Martin, D.⁹ Parise, J.¹⁰

12
- 34047164512
- J. A. Ripmeester, J. S. Tse, C. I. Ratcliffe, B. M. Powell, Nature 1987, 325, 135.
- (1987) Nature , vol.325 , pp. 135
- Ripmeester, J.A.¹ Tse, J.S.² Ratcliffe, C.I.³ Powell, B.M.⁴

13
- 0034250695
- I. L. Moudrakovski, A. Sanchez, C. I. Ratcliffe, J. A. Ripmeester, J. Phys. Chem. B 2000, 104, 7306.
- (2000) J. Phys. Chem. B , vol.104 , pp. 7306
- Moudrakovski, I.L.¹ Sanchez, A.² Ratcliffe, C.I.³ Ripmeester, J.A.⁴

14
- 77955831630
- M. A. Springuel-Huet, A. Nossov, A. Adem, F. Guenneau, C. Volkringer, T. Loiseau, G. Ferey, A. Gedeon, J. Am. Chem. Soc. 2010, 132, 11599.
- (2010) J. Am. Chem. Soc. , vol.132 , pp. 11599
- Springuel-Huet, M.A.¹ Nossov, A.² Adem, A.³ Guenneau, F.⁴ Volkringer, C.⁵ Loiseau, T.⁶ Ferey, G.⁷ Gedeon, A.⁸

15
- 34249308553
- K. J. Ooms, R. E. Wasylishen, Microporous Mesoporous Mater. 2007, 103, 341.
- (2007) Microporous Mesoporous Mater. , vol.103 , pp. 341
- Ooms, K.J.¹ Wasylishen, R.E.²

16
- 33846229639
- A. Comotti, S. Bracco, L. Ferretti, M. Mauri, R. Simonutti, P. Sozzani, Chem. Commun. 2007, 2007, 350.
- (2007) Chem. Commun. , vol.2007 , pp. 350
- Comotti, A.¹ Bracco, S.² Ferretti, L.³ Mauri, M.⁴ Simonutti, R.⁵ Sozzani, P.⁶

17
- 75149134736
- O. Taratula, I. J. Dmochowski, Curr. Op. Chem. Bio. 2010, 14, 97.
- (2010) Curr. Op. Chem. Bio. , vol.14 , pp. 97
- Taratula, O.¹ Dmochowski, I.J.²

18
- 67349258270
- P. Berthault, G. Huber, H. Desvaux, Prog. Nucl. Magn. Reson. Spec. 2009, 55, 35.
- (2009) Prog. Nucl. Magn. Reson. Spec. , vol.55 , pp. 35
- Berthault, P.¹ Huber, G.² Desvaux, H.³

19
- 62849083453
- M. J. Chambers, P. A. Hill, J. A. Aaron, Z. Han, D. W. Christianson, N. N. Kuzma, I. J. Dmochowski, J. Am. Chem. Soc. 2009, 131, 563.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 563
- Chambers, M.J.¹ Hill, P.A.² Aaron, J.A.³ Han, Z.⁴ Christianson, D.W.⁵ Kuzma, N.N.⁶ Dmochowski, I.J.⁷

20
- 70349947224
- A. Schlundt, W. Kilian, M. Beyermann, M. Sticht, S. Günther, S. Höpner, K. Falk, O. Roetzschke, L. Mitschang, C. Freund, Angew. Chem. Int. Ed. 2009, 48, 4142.
- (2009) Angew. Chem. Int. Ed. , vol.48 , pp. 4142
- Schlundt, A.¹ Kilian, W.² Beyermann, M.³ Sticht, M.⁴ Günther, S.⁵ Höpner, S.⁶ Falk, K.⁷ Roetzschke, O.⁸ Mitschang, L.⁹ Freund, C.¹⁰

21
- 79960604023
- D. R. Jacobson, N. S. Khan, R. Collé, R. Fitzgeral, L. Laureano-Pérez, Y. Bai, I. J. Dmochowski, Proc. Natl. Acad. Sci. USA 2011, 108, 0969.
- (2011) Proc. Natl. Acad. Sci. USA , vol.108 , pp. 0969
- Jacobson, D.R.¹ Khan, N.S.² Collé, R.³ Fitzgeral, R.⁴ Laureano- Pérez, L.⁵ Bai, Y.⁶ Dmochowski, I.J.⁷

22
- 78651289832
- K. F. Stupic, Z. I. Cleveland, G. E. Pavlovskaya, T. Meersmann, J. Magn. Reson. 2011, 208, 58
- (2011) J. Magn. Reson. , vol.208 , pp. 58
- Stupic, K.F.¹ Cleveland, Z.I.² Pavlovskaya, G.E.³ Meersmann, T.⁴

23
- 79957788735
- G. K. Seward, Y. Bai, N. S. Khan, I. J. Dmochowski, Chem. Sci. 2011, 2, 1103.
- (2011) Chem. Sci. , vol.2 , pp. 1103
- Seward, G.K.¹ Bai, Y.² Khan, N.S.³ Dmochowski, I.J.⁴

24
- 78349256640
- F. Schilling, L. Schröder, K. K. Palaniappan, S. Zapf, D. E. Wemmer, A. Pines, Chem. Phys. Chem. 2010, 11, 3529.
- (2010) Chem. Phys. Chem. , vol.11 , pp. 3529
- Schilling, F.¹ Schröder, L.² Palaniappan, K.K.³ Zapf, S.⁴ Wemmer, D.E.⁵ Pines, A.⁶

25
- 84871801312
- L. Schröder, Phys Med. 2013, 29, 3.
- (2013) Phys Med. , vol.29 , pp. 3
- Schröder, L.¹

26
- 84874097839
- J. Sloniec, M. Schnurr, C. Witte, U. Resch-Genger, L. Schröder, A. Hennig, Chem. Eur. J. 2013, 19, 3110.
- (2013) Chem. Eur. J. , vol.19 , pp. 3110
- Sloniec, J.¹ Schnurr, M.² Witte, C.³ Resch-Genger, U.⁴ Schröder, L.⁵ Hennig, A.⁶

27
- 79959528462
- C. Boutin, A. Stopin, F. Lenda, T. Brotin, J.-P. Dutasta, N. Jamin, A. Sanson, Y. Boulard, F. Leteurtre, G. Huber, A. Bogaert-Buchmann, N. Tassali, H. Desvaux, M. Carrière, P. Berthault, Bioorg. Med. Chem. 2011, 19, 4135.
- (2011) Bioorg. Med. Chem. , vol.19 , pp. 4135
- Boutin, C.¹ Stopin, A.² Lenda, F.³ Brotin, T.⁴ Dutasta, J.-P.⁵ Jamin, N.⁶ Sanson, A.⁷ Boulard, Y.⁸ Leteurtre, F.⁹ Huber, G.¹⁰ Bogaert-Buchmann, A.¹¹ Tassali, N.¹² Desvaux, H.¹³ Carrière, M.¹⁴ Berthault, P.¹⁵

28
- 57549088835
- P. Berthault, A. Bogaert-Buchmann, H. Desvaux, G. Huber, Y. Boulard, J. Am. Chem. Soc. 2008, 130, 16456.
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 16456
- Berthault, P.¹ Bogaert-Buchmann, A.² Desvaux, H.³ Huber, G.⁴ Boulard, Y.⁵

29
- 33750319936
- L. Schröder, T. J. Lowery, C. Hilty, D. E. Wemmer, A. Pines, Science 2006, 314, 446.
- (2006) Science , vol.314 , pp. 446
- Schröder, L.¹ Lowery, T.J.² Hilty, C.³ Wemmer, D.E.⁴ Pines, A.⁵

30
- 37549027581
- M. Straka, P. Lantto, M. Räsänen, J. Vaara, J. Chem. Phys. 2007, 127, 234314.
- (2007) J. Chem. Phys. , vol.127 , pp. 234314
- Straka, M.¹ Lantto, P.² Räsänen, M.³ Vaara, J.⁴

31
- 34548391921
- P. Lantto, J. Vaara, J. Chem. Phys. 2007, 127, 084312.
- (2007) J. Chem. Phys. , vol.127 , pp. 084312
- Lantto, P.¹ Vaara, J.²

32
- 57049146278
- J. Cukras, J. Sadlej, Chem. Phys. Lett. 2008, 467, 18.
- (2008) Chem. Phys. Lett. , vol.467 , pp. 18
- Cukras, J.¹ Sadlej, J.²

33
- 0037419264
- A. Bagno, G. Saielli, Chem. Eur. J. 2003, 9, 1486.
- (2003) Chem. Eur. J. , vol.9 , pp. 1486
- Bagno, A.¹ Saielli, G.²

34
- 84864219779
- P. Lantto, S. Standara, S. Riedel, J. Vaara, M. Straka, Phys. Chem. Chem. Phys. 2012, 14, 10944.
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 10944
- Lantto, P.¹ Standara, S.² Riedel, S.³ Vaara, J.⁴ Straka, M.⁵

35
- 80052137232
- J. Cukras, J. Sadlej, Phys. Chem. Chem. Phys. 2011, 13, 15455.
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 15455
- Cukras, J.¹ Sadlej, J.²

36
- 0000022450
- J. H. Kantola, J. Vaara, T. Rantala, J. Jokisaari, J. Chem. Phys. 1997, 107, 6470.
- (1997) J. Chem. Phys. , vol.107 , pp. 6470
- Kantola, J.H.¹ Vaara, J.² Rantala, T.³ Jokisaari, J.⁴

37
- 0037561541
- J. Autschbach, E. Zurek, J. Phys. Chem. A 2003, 107, 4967.
- (2003) J. Phys. Chem. A , vol.107 , pp. 4967
- Autschbach, J.¹ Zurek, E.²

38
- 0031583453
- M. Bühl, S. Patchkovskii, W. Thiel, Chem. Phys. Lett. 1997, 275, 14.
- (1997) Chem. Phys. Lett. , vol.275 , pp. 14
- Bühl, M.¹ Patchkovskii, S.² Thiel, W.³

39
- 0037595255
- D. N. Sears, C. J. Jameson, J. Chem. Phys. 2003, 118, 9987.
- (2003) J. Chem. Phys. , vol.118 , pp. 9987
- Sears, D.N.¹ Jameson, C.J.²

40
- 33947538833
- J. Lintuvuori, M. Straka, J. Vaara, Phys. Rev. E 2007, 75, 31707.
- (2007) Phys. Rev. e , vol.75 , pp. 31707
- Lintuvuori, J.¹ Straka, M.² Vaara, J.³

41
- 0037425945
- C. J. Jameson, D. N. Sears, A. C. de Dios, J. Chem. Phys. 2003, 118, 2575.
- (2003) J. Chem. Phys. , vol.118 , pp. 2575
- Jameson, C.J.¹ Sears, D.N.² De Dios, A.C.³

42
- 33745727398
- D. N. Sears, R. E. Wasylishen, T. Ueda, J. Phys. Chem. B 2006, 110, 11120.
- (2006) J. Phys. Chem. B , vol.110 , pp. 11120
- Sears, D.N.¹ Wasylishen, R.E.² Ueda, T.³

43
- 10844295639
- C. J. Jameson, D. N. Sears, S. Murad, J. Chem. Phys. 2004, 121, 9581.
- (2004) J. Chem. Phys. , vol.121 , pp. 9581
- Jameson, C.J.¹ Sears, D.N.² Murad, S.³

44
- 2942650825
- C. J. Jameson, D. Stueber, J. Chem. Phys. 2004, 120, 10200.
- (2004) J. Chem. Phys. , vol.120 , pp. 10200
- Jameson, C.J.¹ Stueber, D.²

45
- 1142279628
- D. Stueber, C. J. Jameson, J. Chem. Phys. 2004, 120, 1560.
- (2004) J. Chem. Phys. , vol.120 , pp. 1560
- Stueber, D.¹ Jameson, C.J.²

46
- 0346058187
- D. N. Sears, C. J. Jameson, J. Chem. Phys. 2003, 119, 12231.
- (2003) J. Chem. Phys , vol.119 , pp. 12231
- Sears, D.N.¹ Jameson, C.J.²

47
- 36148974771
- M. Hanni, P. Lantto, M. Iliaš, H. J. Aa. Jensen, J. Vaara, J. Chem. Phys. 2007, 127, 164313.
- (2007) J. Chem. Phys. , vol.127 , pp. 164313
- Hanni, M.¹ Lantto, P.² Iliaš, M.³ Aa. Jensen, H.J.⁴ Vaara, J.⁵

48
- 5444273499
- M. Hanni, P. Lantto, N. Runeberg, J. Jokisaari, J. Vaara, J. Chem. Phys. 2004, 121, 5908.
- (2004) J. Chem. Phys. , vol.121 , pp. 5908
- Hanni, M.¹ Lantto, P.² Runeberg, N.³ Jokisaari, J.⁴ Vaara, J.⁵

49
- 67649159917
- M. Hanni, P. Lantto, J. Vaara, Phys. Chem. Chem. Phys. 2009, 11, 2485.
- (2009) Phys. Chem. Chem. Phys , vol.11 , pp. 2485
- Hanni, M.¹ Lantto, P.² Vaara, J.³

50
- 84861820578
- A. Bagno, G. Saielli, Chem. Eur. J. 2012, 18, 7341.
- (2012) Chem. Eur. J. , vol.18 , pp. 7341
- Bagno, A.¹ Saielli, G.²

51
- 0037140774
- M. S. Syamala, R. J. Cross, M. Saunders, J. Am. Chem. Soc. 2002, 124, 6216.
- (2002) J. Am. Chem. Soc. , vol.124 , pp. 6216
- Syamala, M.S.¹ Cross, R.J.² Saunders, M.³

52
- 84961986817
- M. Straka, P. Lantto, J. Vaara, J. Phys. Chem. A 2008, 112, 2658.
- (2008) J. Phys. Chem. A , vol.112 , pp. 2658
- Straka, M.¹ Lantto, P.² Vaara, J.³

53
- 84961974948
- S. Standara, P. Kulhánek, P. Bouř, R. Marek, J. Horníček, M. Straka, Theor. Chem. Acc. 2011, 129, 677
- (2011) Theor. Chem. Acc. , vol.129 , pp. 677
- Standara, S.¹ Kulhánek, P.² Bouř, P.³ Marek, R.⁴ Horníček, J.⁵ Straka, M.⁶

54
- 0001218958
- T. R. Stengle, N. V. Reo, K. L. Williamson, J. Phys. Chem. 1981, 85, 3772.
- (1981) J. Phys. Chem. , vol.85 , pp. 3772
- Stengle, T.R.¹ Reo, N.V.² Williamson, K.L.³

55
- 0001578447
- K. W. Miller, N. V. Reo, A. J. M. S. Uiterkamp, D. P. Stengle, T. R. Stengle, K. L. Williamson, Proc. Natl. Acad. Sci. USA 1981, 78, 4946.
- (1981) Proc. Natl. Acad. Sci. USA , vol.78 , pp. 4946
- Miller, K.W.¹ Reo, N.V.² Uiterkamp A J, M.S.³ Stengle, D.P.⁴ Stengle, T.R.⁵ Williamson, K.L.⁶

56
- 3042640517
- In; M. Kaupp, M. Bühl, V. G. Malkin, Eds; Wiley-VCH, Weinheim
- J. Vaara, P. Manninen, P. Lantto, In Calculations of NMR and EPR Parameters: Theory and Applications;, M. Kaupp, M. Bühl, V. G. Malkin, Eds; Wiley-VCH, Weinheim, 2004; pp. 209-226.
- (2004) Calculations of NMR and EPR Parameters: Theory and Applications , pp. 209-226
- Vaara, J.¹ Manninen, P.² Lantto, P.³

57
- 0042012774
- P. Manninen, P. Lantto, J. Vaara, K. Ruud, J. Chem. Phys. 2003, 119, 2623.
- (2003) J. Chem. Phys. , vol.119 , pp. 2623
- Manninen, P.¹ Lantto, P.² Vaara, J.³ Ruud, K.⁴

58
- 18644361868
- (a)
- (a), P. Manninen, K. Ruud, P. Lantto, J. Vaara, J. Chem. Phys. 2005, 122, 114107
- (2005) J. Chem. Phys. , vol.122 , pp. 114107
- Manninen, P.¹ Ruud, K.² Lantto, P.³ Vaara, J.⁴

59
- 33750741209
- (b) Erratum.
- (b) Erratum: J. Chem. Phys. 2006, 124, 149901.
- (2006) J. Chem. Phys. , vol.124 , pp. 149901

60
- 78049265751
- University of California: San Francisco.
- D. A. Case, T. A. Darden, T. E. Cheatham, III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, R. C. Walker, W. Zhang, K. M. Merz, B. Roberts, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossváry, K. F. Wong, F. Paesani, J. Vanicek, J. Liu, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, Q. Cai, X. Ye, J. Wang, M. J. Hsieh, G. Cui, D. R. Roe, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin, T. Luchko, S. Gusarov, A. Kovalenko, P. A. Kollman, AMBER 11, University of California: San Francisco, 2010.
- (2010) AMBER 11
- Case, D.A.¹ Darden, T.A.² Cheatham Iii, T.E.³ Simmerling, C.L.⁴ Wang, J.⁵ Duke, R.E.⁶ Luo, R.⁷ Walker, R.C.⁸ Zhang, W.⁹ Merz, K.M.¹⁰ Roberts, B.¹¹ Wang, B.¹² Hayik, S.¹³ Roitberg, A.¹⁴ Seabra, G.¹⁵ Kolossváry, I.¹⁶ Wong, K.F.¹⁷ Paesani, F.¹⁸ Vanicek, J.¹⁹ Liu, J.²⁰ more..

61
- 2942532422
- J. M. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004, 25, 1157.
- (2004) J. Comput. Chem. , vol.25 , pp. 1157
- Wang, J.M.¹ Wolf, R.M.² Caldwell, J.W.³ Kollman, P.A.⁴ Case, D.A.⁵

62
- 33646940952
- J. P. Ryckaert, G. Ciccotti, H. J. C. Berendsen, J. Comput. Phys. 1977, 23, 327.
- (1977) J. Comput. Phys. , vol.23 , pp. 327
- Ryckaert, J.P.¹ Ciccotti, G.² Berendsen H J, C.³

63
- 4243553426
- A. D. Becke, Phys. Rev. A 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

64
- 5944261746
- J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

65
- 26244461462
- F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
- (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297
- Weigend, F.¹ Ahlrichs, R.²

66
- 4243539377
- R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165.
- (1989) Chem. Phys. Lett. , vol.162 , pp. 165
- Ahlrichs, R.¹ Bär, M.² Häser, M.³ Horn, H.⁴ Kölmel, C.⁵

67
- 11744305193
- K. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc. 1990, 112, 8251.
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
- Wolinski, K.¹ Hinton, J.F.² Pulay, P.³

68
- 36449003188
- T. Helgaker, P. Jørgensen, J. Chem. Phys. 1991, 95, 2595.
- (1991) J. Chem. Phys. , vol.95 , pp. 2595
- Helgaker, T.¹ Jørgensen, P.²

70
- 34250817103
- A. D. Becke, J. Chem. Phys. 1993, 98, 1372.
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

71
- 0345491105
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785.
- (1988) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

72
- 26344435738
- A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

73
- 84946893847
- S. Miertuš, E. Scrocco, J. Tomasi, Chem. Phys. 1981, 55, 117.
- (1981) Chem. Phys. , vol.55 , pp. 117
- Miertuš, S.¹ Scrocco, E.² Tomasi, J.³

74
- 84961980477
- J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
- (2005) Chem. Rev. , vol.105 , pp. 2999
- Tomasi, J.¹ Mennucci, B.² Cammi, R.³

75
- 84962381218
- G. Scalmani, M. J. Frisch, J. Chem. Phys. 2010, 132, 114110.
- (2010) J. Chem. Phys. , vol.132 , pp. 114110
- Scalmani, G.¹ Frisch, M.J.²

76
- 84874120140
- DALTON 2011
- DALTON 2011, A Molecular Electronic Structure Program, 2011, available at: http://www.daltonprogram.org.
- (2011) A Molecular Electronic Structure Program

77
- 77955931033
- C. Wang, M. Straka, P. Pyykkö, Phys. Chem. Chem. Phys. 2010, 12, 6187.
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 6187
- Wang, C.¹ Straka, M.² Pyykkö, P.³

78
- 33751349751
- A. Bagno, M. Bonchio, J. Autschbach, Chem. Eur. J. 2006, 12, 8460.
- (2006) Chem. Eur. J. , vol.12 , pp. 8460
- Bagno, A.¹ Bonchio, M.² Autschbach, J.³

79
- 84961976126
- S. Standara, K. Maliňáková, R. Marek, J. Marek, M. Hocek, J. Vaara, M. Straka, Phys. Chem. Chem. Phys. 2010, 12, 5126.
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 5126
- Standara, S.¹ Maliňáková, K.² Marek, R.³ Marek, J.⁴ Hocek, M.⁵ Vaara, J.⁶ Straka, M.⁷

80
- 84962433461
- S. Standara, K. Bouzková, M. Straka, Z. Zacharová, M. Hocek, J. Marek, R. Marek, Phys. Chem. Chem. Phys. 2011, 13, 1.
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 1
- Standara, S.¹ Bouzková, K.² Straka, M.³ Zacharová, Z.⁴ Hocek, M.⁵ Marek, J.⁶ Marek, R.⁷

81
- 34548727938
- A. Bagno, F. Rastrelli, G. Saielli, J. Org. Chem. 2007, 72, 7373.
- (2007) J. Org. Chem. , vol.72 , pp. 7373
- Bagno, A.¹ Rastrelli, F.² Saielli, G.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.