SCOPUS 정보 검색 플랫폼

Physical Chemistry Chemical Physics

Volumn 4, Issue 17, 2002, Pages 4096-4102

Theoretical enthalpies of formation of large compounds using integrated methods

(2) Espinosa Garcia J a Garcia Bernaldez J C a

a UNIVERSITY OF EXTREMADURA (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

FREE RADICAL;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL REACTION; COST; ENERGY; ENTHALPY; ERROR; HYDROGENATION; INTERMETHOD COMPARISON;

EID: 0036377418 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/b202671f Document Type: Article

Times cited : (11)

References (50)

1
- 0003569570
- Oxford University Press, New York
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

2
- 0003398526
- Springer-Verlag, Berlin
- (1990) Density Functional Theory
- Dreizler, R.M.¹ Gross, E.K.U.²

3
- 0003442182
- Springer-Verlag, Berlin
- (1991) Density Functional Methods in Chemistry
- Labanowski, J.K.¹ Andzelm, J.E.²

4
- 0001192473
- ed. K. B. Lipkowitz and D. B. Boyd, VCH
- (1996) Reviews in Computational Chemistry , vol.7 , pp. 187
- Bartolotti, L.J.¹ Flurchick, K.²

5
- 19644397033
- ed. K. B. Lipkowitz and D. B. Boyd, VCH
- (1996) Reviews in Computational Chemistry , vol.7 , pp. 217
- St. Amant, A.¹

6
- 0344791553
- (1991) Chem. Rev. , vol.91 , pp. 651
- Ziegler, T.¹

7
- 58149324166
- (1995) Chem. Phys. Lett. , vol.246 , pp. 40
- Bauschlicher, C.W.¹

8
- 0033706383
- (2000) J. Chem. Phys. , vol.104 , pp. 5850
- Redfern, P.C.¹ Zapol, P.² Curtiss, L.A.³ Raghavachari, K.⁴

9
- 0017100947
- (1976) J. Mol. Biol. , vol.103 , pp. 227
- Warshel, A.¹ Levitt, M.²

10
- 84988053595
- (1986) J. Comput. Chem. , vol.7 , pp. 718
- Singh, U.C.¹ Kollman, P.A.²

11
- 84986513644
- (1990) J. Comput. Chem. , vol.11 , pp. 700
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

12
- 0001112026
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 2324
- Eckert, J.¹ Kubas, G.J.² Hall, J.H.³ Hay, P.J.⁴ Boyle, C.M.⁵

13
- 0003461132
- J. Wiley & Sons, New York
- (1991) Computer Modeling of Chemical Reactions in Enzymes and Solutions
- Warshel, A.¹

14
- 0000204495
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 8687
- Kawamura, H.¹ Koga, N.² Morokuma, K.³

15
- 0000541711
- (1994) Organometallics , vol.13 , pp. 4008
- Maseras, F.¹ Koga, N.² Morokuma, K.³

16
- 84986527758
- (1995) J. Comput. Chem. , vol.16 , pp. 1170
- Maseras, F.¹ Morokuma, K.²

17
- 0001519072
- (1996) J. Chem. Phys. , vol.105 , pp. 1959
- Humbel, S.¹ Sieber, S.² Morokuma, K.³

18
- 0001242209
- (1996) J. Chem. Phys. , vol.105 , pp. 3654
- Svensson, M.¹ Humbel, S.² Morokuma, K.³

19
- 31144441067
- (1996) J. Phys. Chem. , vol.100 , pp. 19357
- Svensson, M.¹ Humbel, S.² Froese, R.D.J.³ Matsubara, T.⁴ Sieber, S.⁵ Morokuma, K.⁶

20
- 0030606757
- (1996) Chem. Phys. Lett. , vol.259 , pp. 159
- Coitiño, E.L.¹ Truhlar, D.G.² Morokuma, K.³

21
- 0000151101
- (1997) J. Phys. Chem. , vol.101 , pp. 4641
- Coitiño, E.L.¹ Truhlar, D.G.²

22
- 0031078281
- (1997) J. Phys. Chem. , vol.101 , pp. 1193
- Noland, M.¹ Coitiño, E.L.² Truhlar, D.G.³

23
- 84962367344
- (1996) Rev. Comput. Chem. , vol.7 , pp. 119
- Gao, J.¹

24
- 11644252525
- (1998) J. Phys. Chem. , vol.102 , pp. 1895
- Corchado, J.C.¹ Truhlar, D.G.²

25
- 0347174862
- Combined Quantum Mechanical and Molecular Mechanical Methods, ed. J. Gao and M. A. Thompson, ACS, Washington, D.C.
- (1998) ACS Symposium Series , vol.712 , pp. 106
- Corchado, J.C.¹ Truhlar, D.G.²

26
- 0033515394
- (1999) J. Mol. Struct. (Theochem) , vol.461 , pp. 1
- Dapprich, S.¹ Komaromi, I.² Byun, K.S.³ Morokuma, K.⁴ Frisch, M.J.⁵

27
- 0036254678
- (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 1807
- Espinosa-García, J.¹

29
- 0000533004
- (1989) J. Phys. Chem. , vol.93 , pp. 1697
- Bartlett, R.J.¹

30
- 33751157732
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frich, M.K.⁴

31
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

32
- 0345491105
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

33
- 1642520510
- (1970) J. Am. Chem. Soc. , vol.92 , pp. 4796
- Hehre, W.J.¹ Ditchfield, R.² Radom, L.³ Pople, J.A.⁴

34
- 33645242628
- (1985) J. Phys. Chem. , vol.89 , pp. 2198
- Pople, J.A.¹ Luke, B.T.² Frish, M.³ Birkley, J.S.⁴

35
- 0012316092
- (1991) J. Mol. Struct. (Theochem) , vol.226 , pp. 307
- Sana, M.¹ Leroy, G.²

36
- 0001526989
- (1992) Chem. Phys. Lett. , vol.196 , pp. 390
- Sana, M.¹ Nguyen, M.T.²

37
- 0000100968
- JANAF thermochemical tables
- (1985) J. Phys. Chem. Reference Data Suppl. , vol.14
- Chase, M.W.¹ Davis, C.A.² Downey, J.R.³ Frurip, D.J.⁴ McDonald, R.A.⁵ Syverud, A.N.⁶

38
- 0003596638
- JPL Publication 94-26. JPL, Pasadena, CA
- (1994) Chemical Kinetics Photochemical Data for Use in Stratospheric Modeling
- DeMore, W.B.¹ Sander, S.P.² Golden, D.M.³ Hampson, R.F.⁴ Kurylo, M.J.⁵ Howard, C.J.⁶ Ravishankara, A.R.⁷ Kolb, C.E.⁸ Molina, M.⁹

39
- 0003780688
- Chapman and Hall, London, New York
- (1986) Thermochemical Data of Organic Compounds, 2nd edn.
- Pedley, J.B.¹ Naylor, R.D.² Kimby, S.P.³

40
- 0001380753
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 1347
- Setula, J.A.¹ Russell, J.J.² Gutman, D.³

41
- 0041689437
- (1994) J. Phys. Chem. , vol.98 , pp. 2744
- Berkowitz, J.¹ Ellison, G.B.² Gutman, D.³

42
- 4143095330
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning, T.H.² Harrison, R.J.³

43
- 0002347059
- (1998) Chem. Phys. Lett. , vol.294 , pp. 45
- Truhlar, D.G.¹

44
- 0001430305
- (1995) J. Chim. Phys. , vol.92 , pp. 1154
- Muller, C.¹ Michel, V.² Scacchi, G.³ Côme, G.M.⁴

45
- 0001983968
- ed. J. A. Martinho Simoes, A. Greenberg and J. F. Liebman, Blackie Academic and Professional, London
- (1996) Energetics of Organic Free Radicals , pp. 22-58
- Tsang, W.¹

46
- 3042904007
- (1996) Macromol. Theory Simul. , vol.5 , pp. 269
- Leroy, G.¹ Dewispelaere, J.P.² Benkadour, H.³ Wilante, C.⁴

47
- 0000906512
- (1982) Annu. Rev. Phys. Chem. , vol.33 , pp. 493
- McMillen, D.F.¹ Golden, D.M.²

48
- 0001384114
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 7339
- Holmes, J.C.¹ Lossing, F.P.² Maccoll, A.³

49
- 0343725645
- (2001) Int. J. Chem. Kinet. , vol.33 , pp. 49
- Imrik, K.¹ Dobe, S.² Berces, T.³

50
- 0001658399
- (1974) J. Phys. Chem. , vol.78 , pp. 2315
- Wu, E.C.¹ Rodgers, A.S.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.