SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 430, Issue 1-3, 1998, Pages 17-22

Ab initio and density function theory computational studies of the CH4 + H → CH3 + H2 reaction

(1) Jursic, Branko S a

a UNIVERSITY OF NEW ORLEANS (United States)

Author keywords

Ab initio; Computational studies; Density function theory; Hydrogen abstraction; Reaction barrier

Indexed keywords

EID: 0002607171 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)90207-X Document Type: Article

Times cited : (33)

References (74)

1
- 84873055189
- Wiley, New York
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986; W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction Inc., Irvine CA, 1995; W.J. Hehre, Practical Strategies for Electronic Structures Calculations, Wavefunction Inc., Irvine CA, 1995; J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian Inc., Pittsburgh PA, 1993; E. Clementi (Ed.), Methods and Techniques in Computational Chemistry: Small Systems, Volume A, STEF, Cagliari, Italy, 1993.
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

2
- 84873055189
- Wavefunction Inc., Irvine CA
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986; W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction Inc., Irvine CA, 1995; W.J. Hehre, Practical Strategies for Electronic Structures Calculations, Wavefunction Inc., Irvine CA, 1995; J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian Inc., Pittsburgh PA, 1993; E. Clementi (Ed.), Methods and Techniques in Computational Chemistry: Small Systems, Volume A, STEF, Cagliari, Italy, 1993.
- (1995) Critical Assessment of Modern Electronic Structure Methods
- Hehre, W.J.¹

3
- 84873055189
- Wavefunction Inc., Irvine CA
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986; W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction Inc., Irvine CA, 1995; W.J. Hehre, Practical Strategies for Electronic Structures Calculations, Wavefunction Inc., Irvine CA, 1995; J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian Inc., Pittsburgh PA, 1993; E. Clementi (Ed.), Methods and Techniques in Computational Chemistry: Small Systems, Volume A, STEF, Cagliari, Italy, 1993.
- (1995) Practical Strategies for Electronic Structures Calculations
- Hehre, W.J.¹

4
- 84873055189
- Gaussian Inc., Pittsburgh PA
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986; W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction Inc., Irvine CA, 1995; W.J. Hehre, Practical Strategies for Electronic Structures Calculations, Wavefunction Inc., Irvine CA, 1995; J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian Inc., Pittsburgh PA, 1993; E. Clementi (Ed.), Methods and Techniques in Computational Chemistry: Small Systems, Volume A, STEF, Cagliari, Italy, 1993.
- (1993) Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian
- Foresman, J.B.¹ Frisch, A.²

5
- 84873055189
- STEF, Cagliari, Italy
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986; W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction Inc., Irvine CA, 1995; W.J. Hehre, Practical Strategies for Electronic Structures Calculations, Wavefunction Inc., Irvine CA, 1995; J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian Inc., Pittsburgh PA, 1993; E. Clementi (Ed.), Methods and Techniques in Computational Chemistry: Small Systems, Volume A, STEF, Cagliari, Italy, 1993.
- (1993) Methods and Techniques in Computational Chemistry: Small Systems , vol.A
- Clementi, E.¹

6
- 0003569570
- Oxford University Press, Oxford
- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler, E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991; P. Ziesche, H. Eschring (Eds.) Electronic Structure of Solids, Akasemie Verlag, Berlin, 1991; J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory A tool for Chemistry, Elsevier, Amsterdam, 1995.
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

7
- 0003398526
- Springer-Verlag, Berlin
- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler, E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991; P. Ziesche, H. Eschring (Eds.) Electronic Structure of Solids, Akasemie Verlag, Berlin, 1991; J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory A tool for Chemistry, Elsevier, Amsterdam, 1995.
- (1990) Density Functional Theory
- Dreizler, R.M.¹ Gross, E.K.U.²

8
- 0003442182
- Springer, New York
- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler, E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991; P. Ziesche, H. Eschring (Eds.) Electronic Structure of Solids, Akasemie Verlag, Berlin, 1991; J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory A tool for Chemistry, Elsevier, Amsterdam, 1995.
- (1991) Density Functional Methods in Chemistry
- Labanowski, J.K.¹ Andzelm, J.W.²

9
- 0003754095
- Akasemie Verlag, Berlin
- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler, E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991; P. Ziesche, H. Eschring (Eds.) Electronic Structure of Solids, Akasemie Verlag, Berlin, 1991; J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory A tool for Chemistry, Elsevier, Amsterdam, 1995.
- (1991) Electronic Structure of Solids
- Ziesche, P.¹ Eschring, H.²

10
- 0003622715
- Elsevier, Amsterdam
- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler, E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991; P. Ziesche, H. Eschring (Eds.) Electronic Structure of Solids, Akasemie Verlag, Berlin, 1991; J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory A tool for Chemistry, Elsevier, Amsterdam, 1995.
- (1995) Modern Density Functional Theory a Tool for Chemistry
- Seminario, J.M.¹ Politzer, P.²

11
- 0002822866
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1996) Int. J. Quantum Chem. , vol.57 , pp. 213
- Jursic, B.S.¹

12
- 0001970146
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1996) Int. J. Quantum Chem. , vol.58 , pp. 41
- Jursic, B.S.¹

13
- 24444463226
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1995) Chem. Phys. Lett. , vol.236 , pp. 206
- Jursic, B.S.¹

14
- 84987055346
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1995) Int. J. Quantum Chem. , vol.54 , pp. 161
- Jursic, B.S.¹ Zdravkovski, Z.²

15
- 0041936228
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1995) J. Mol. Struct. (Theochem) , vol.358 , pp. 145
- Jursic, B.S.¹

16
- 0001614415
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1997) J. Mol. Struct. (Theochem) , vol.389 , pp. 251
- Jursic, B.S.¹

17
- 0000214716
- B.S. Jursic, Int. J. Quantum Chem. 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206; B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 251, B.S. Jursic, Int. J. Quantum Chem., 64 (1997) 263.
- (1997) Int. J. Quantum Chem. , vol.64 , pp. 263
- Jursic, B.S.¹

18
- 0000394516
- B.S. Jursic, Int. J. Quantum Chem., 62 (1997) 291, B.S. Jursic, J. Mol. Struct. (Theochem), 366 (1996) 103; B.S. Jursic, J.W. Timberlake, P. Engel, Tetrahedron Lett., 37 (1996) 6473.
- (1997) Int. J. Quantum Chem. , vol.62 , pp. 291
- Jursic, B.S.¹

19
- 0000534991
- B.S. Jursic, Int. J. Quantum Chem., 62 (1997) 291, B.S. Jursic, J. Mol. Struct. (Theochem), 366 (1996) 103; B.S. Jursic, J.W. Timberlake, P. Engel, Tetrahedron Lett., 37 (1996) 6473.
- (1996) J. Mol. Struct. (Theochem) , vol.366 , pp. 103
- Jursic, B.S.¹

20
- 0030565563
- B.S. Jursic, Int. J. Quantum Chem., 62 (1997) 291, B.S. Jursic, J. Mol. Struct. (Theochem), 366 (1996) 103; B.S. Jursic, J.W. Timberlake, P. Engel, Tetrahedron Lett., 37 (1996) 6473.
- (1996) Tetrahedron Lett. , vol.37 , pp. 6473
- Jursic, B.S.¹ Timberlake, J.W.² Engel, P.³

21
- 0002115352
- B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 455; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 697; B.S. Jursic, Int. J. Quant. Chem. 64 (1997) 255.
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 455
- Jursic, B.S.¹

22
- 0001132058
- B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 455; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 697; B.S. Jursic, Int. J. Quant. Chem. 64 (1997) 255.
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 697
- Jursic, B.S.¹

23
- 0001582745
- B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 455; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 697; B.S. Jursic, Int. J. Quant. Chem. 64 (1997) 255.
- (1997) Int. J. Quant. Chem. , vol.64 , pp. 255
- Jursic, B.S.¹

24
- 0011709059
- B.S. Jursic, Int. J. Quantum Chem., 61 (1997) 93; B.S. Jursic, J. Mol. Struct. (Theochem), 394 (1997) 19.
- (1997) Int. J. Quantum Chem. , vol.61 , pp. 93
- Jursic, B.S.¹

25
- 0041876651
- B.S. Jursic, Int. J. Quantum Chem., 61 (1997) 93; B.S. Jursic, J. Mol. Struct. (Theochem), 394 (1997) 19.
- (1997) J. Mol. Struct. (Theochem) , vol.394 , pp. 19
- Jursic, B.S.¹

26
- 0030163355
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1996) Chem. Phys. Lett. , vol.256 , pp. 213
- Jursic, B.S.¹

27
- 84981632601
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1995) Int. J. Quant. Chem. , vol.56 , pp. 115
- Jursic, B.S.¹ Zdravkovski, Z.²

28
- 0000652957
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1995) Chem. Phys. Lett. , vol.244 , pp. 263
- Jursic, B.S.¹

29
- 0010805737
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1995) J. Mol. Struct. (Theochem) , vol.357 , pp. 243
- Jursic, B.S.¹

30
- 0000782133
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1995) J. Mol. Struct. (Theochem) , vol.358 , pp. 139
- Jursic, B.S.¹

31
- 37049091012
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1995) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1223
- Jursic, B.S.¹ Zdravkovski, Z.²

32
- 0001223947
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1996) J. Chem. Phys. , vol.104 , pp. 4151
- Jursic, B.S.¹

33
- 0005396984
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1996) J. Comp. Chem. , vol.17 , pp. 835
- Jursic, B.S.¹

34
- 0042935622
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1021
- Jursic, B.S.¹

35
- 0002851825
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1997) Int. J. Quantum Chem. , vol.65 , pp. 75
- Jursic, B.S.¹

36
- 0001529764
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1997) J. Mol. Struct. (Theochem) , vol.389 , pp. 257
- Jursic, B.S.¹

37
- 85136604805
- B.S. Jursic, Chem. Phys. Lett. 256 (1996) 213; B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem. 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem) 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem) 358 (1995) 139; B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2 (1995) 1223; B.S. Jursic, J. Chem. Phys. 104 (1996) 4151: B.S. Jursic, J. Comp. Chem. 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 1021; B.S. Jursic, Int. J. Quantum Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett., 264 (1997) 264.
- (1997) Chem. Phys. Lett. , vol.264 , pp. 264
- Jursic, B.S.¹

38
- 0041301846
- J.H. Seminario (Ed.), Elsevier, Amsterdam
- B.S. Jursic, in: J.H. Seminario (Ed.), Computing Transition State Structures with Density Functional Theory Methods, Elsevier, Amsterdam, 1997, pp 709-742.
- (1997) Computing Transition State Structures with Density Functional Theory Methods , pp. 709-742
- Jursic, B.S.¹

39
- 33751147084
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- (1996) J. Chem. Soc. Faraday Trans. , vol.92 , pp. 3467
- Jursic, B.S.¹

40
- 0030581027
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- (1996) Chem. Phys. Lett. , vol.256 , pp. 603
- Jursic, B.S.¹

41
- 0002851825
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- (1997) Int. J. Quant. Chem. , vol.65 , pp. 75
- Jursic, B.S.¹

42
- 33751147084
- in press
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- J. Mol. Struct. (Theochem)
- Jursic, B.S.¹

43
- 0001847037
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- (1994) Chem. Phys. Lett. , vol.221 , pp. 100
- Johnson, B.C.¹ Gonzalez, C.A.² Gill, P.M.W.³ Pople, J.A.⁴

44
- 0002884010
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- (1995) Chem. Phys. Lett. , vol.237 , pp. 53
- Baker, J.¹ Andzelm, J.² Muir, M.³ Taylor, P.R.⁴

45
- 36449005292
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 603; B.S. Jursic, Int. J. Quant. Chem., 65 (1997) 75; B.S. Jursic, J. Mol. Struct. (Theochem), in press; B.C. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100; J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53; J. Baker, M. Muir, J. Andzelm, J. Chem. Phys. 100 (1995) 2063.
- (1995) J. Chem. Phys. , vol.100 , pp. 2063
- Baker, J.¹ Muir, M.² Andzelm, J.³

46
- 0004133516
- Gaussian, Inc., Pittsburgh PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision B.3, Gaussian, Inc., Pittsburgh PA, 1995.
- (1995) Gaussian 94, Revision B.3
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Chen, W.¹⁸ Wong, M.W.¹⁹ Andres, J.L.²⁰ more..

47
- 0039929700
- C.C.J. Roothan, J. Chem. Phys. 22 (1959) 69; J.A. Pople, R.K., Nesbet, J. Chem. Phys. 22 (1959) 571; R. McWeeny, G. Dierksen, J. Chem. Phys. 49 (1968) 4852.
- (1959) J. Chem. Phys. , vol.22 , pp. 69
- Roothan, C.C.J.¹

48
- 3342906428
- C.C.J. Roothan, J. Chem. Phys. 22 (1959) 69; J.A. Pople, R.K., Nesbet, J. Chem. Phys. 22 (1959) 571; R. McWeeny, G. Dierksen, J. Chem. Phys. 49 (1968) 4852.
- (1959) J. Chem. Phys. , vol.22 , pp. 571
- Pople, J.A.¹ Nesbet, R.K.²

49
- 0003508707
- C.C.J. Roothan, J. Chem. Phys. 22 (1959) 69; J.A. Pople, R.K., Nesbet, J. Chem. Phys. 22 (1959) 571; R. McWeeny, G. Dierksen, J. Chem. Phys. 49 (1968) 4852.
- (1968) J. Chem. Phys. , vol.49 , pp. 4852
- McWeeny, R.¹ Dierksen, G.²

50
- 6944251055
- C. Møller, C., M.S. Plesset, Phys. Rev. 46 (1934) 618; M.J. Frisch, M. Head-Gordon, J.A. Pople, Chem. Phys. Lett. 166 (1990) 281.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.C.¹ Plesset, M.S.²

51
- 0004214970
- C. Møller, C., M.S. Plesset, Phys. Rev. 46 (1934) 618; M.J. Frisch, M. Head-Gordon, J.A. Pople, Chem. Phys. Lett. 166 (1990) 281.
- (1990) Chem. Phys. Lett. , vol.166 , pp. 281
- Frisch, M.J.¹ Head-Gordon, M.² Pople, J.A.³

52
- 84987093700
- J.A. Pople, R. Seeger, R. Krishnan, Int.J. Quant. Chem. Symp. 14 (1977) 91.
- (1977) Int.J. Quant. Chem. Symp. , vol.14 , pp. 91
- Pople, J.A.¹ Seeger, R.² Krishnan, R.³

53
- 84987093700
- R. Krishnan, J.A. Pople, Int. J. Quant. Chem. 14 (1978) 91; R. Krishnan, M.J. Frisch, J.A. Pople, J. Chem. Phys. 72 (1980) 4244.
- (1978) Int. J. Quant. Chem. , vol.14 , pp. 91
- Krishnan, R.¹ Pople, J.A.²

54
- 0000649832
- R. Krishnan, J.A. Pople, Int. J. Quant. Chem. 14 (1978) 91; R. Krishnan, M.J. Frisch, J.A. Pople, J. Chem. Phys. 72 (1980) 4244.
- (1980) J. Chem. Phys. , vol.72 , pp. 4244
- Krishnan, R.¹ Frisch, M.J.² Pople, J.A.³

55
- 0011682081
- J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
- (1987) J. Chem. Phys. , vol.87 , pp. 5968
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.³

56
- 36549094943
- J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys. 90 (1989) 5622; L.A. Curtiss, C. Jones, G.V. Trucks, K. Raghavachari, J.A. Pople, J. Chem. Phys. 93 (1990) 2537.
- (1989) J. Chem. Phys. , vol.90 , pp. 5622
- Pople, J.A.¹ Head-Gordon, M.² Fox, D.J.³ Raghavachari, K.⁴ Curtiss, L.A.⁵

57
- 0000664876
- J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys. 90 (1989) 5622; L.A. Curtiss, C. Jones, G.V. Trucks, K. Raghavachari, J.A. Pople, J. Chem. Phys. 93 (1990) 2537.
- (1990) J. Chem. Phys. , vol.93 , pp. 2537
- Curtiss, L.A.¹ Jones, C.² Trucks, G.V.³ Raghavachari, K.⁴ Pople, J.A.⁵

58
- 0041401966
- L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

59
- 36449002507
- L.A. Curtiss, K. Raghavachari, J.A. Pople, J. Chem. Phys. 98 (1993) 1293.
- (1993) J. Chem. Phys. , vol.98 , pp. 1293
- Curtiss, L.A.¹ Raghavachari, K.² Pople, J.A.³

60
- 0000189651
- A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

61
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785; B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

62
- 0038596731
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785; B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

63
- 5944261746
- J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

64
- 33645898818
- J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

65
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133; J.C. Slater, Quantum Theory of Molecular and Solids, Vol. 4: The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
- (1964) Phys. Rev. B , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

66
- 0042113153
- P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133; J.C. Slater, Quantum Theory of Molecular and Solids, Vol. 4: The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
- (1965) Phys. Rev. A , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

67
- 10644250257
- McGraw-Hill, New York
- P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133; J.C. Slater, Quantum Theory of Molecular and Solids, Vol. 4: The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
- (1974) Quantum Theory of Molecular and Solids, Vol. 4: The Self-Consistent Field for Molecular and Solids , vol.4
- Slater, J.C.¹

68
- 4243553426
- A.D. Becke, Phys. Rev. A 38 (1988) 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

69
- 26144450583
- J.P. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048.
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

70
- 0000216001
- S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

71
- 0004133516
- Gaussian, Inc., Pittsburgh
- M.J. Frisch, Æ. Frisch, J.B. Foresman, Gaussian 94 User's Reference, Gaussian, Inc., Pittsburgh, 1995.
- (1995) Gaussian 94 User's Reference
- Frisch, M.J.¹ Frisch, A.² Foresman, J.B.³

72
- 0041434860
- B.S. Jursic, Z. Zdravkovski, Z. J. Mol. Struct. (Theochem) 303 (1994) 177; B.S. Jursic, M. Wainwright, J. Chem. Edu., submitted.
- (1994) Z. J. Mol. Struct. (Theochem) , vol.303 , pp. 177
- Jursic, B.S.¹ Zdravkovski, Z.²

73
- 0041434860
- submitted
- B.S. Jursic, Z. Zdravkovski, Z. J. Mol. Struct. (Theochem) 303 (1994) 177; B.S. Jursic, M. Wainwright, J. Chem. Edu., submitted.
- J. Chem. Edu.
- Jursic, B.S.¹ Wainwright, M.²

74
- 0001782449
- P.J. Crutzen, Faraday Discuss, 100 (1955) 1.
- (1955) Faraday Discuss , vol.100 , pp. 1
- Crutzen, P.J.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.