SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 111, Issue 3, 1999, Pages 816-826

Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach

(2) Bettens, Ryan P A a Collins, Michael A a

a AUSTRALIAN NATIONAL UNIVERSITY (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 10844258426 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.479368 Document Type: Article

Times cited : (236)

References (45)

1
- 0003754177
- John Wiley & Sons, Chichester
- J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (John Wiley & Sons, Chichester, 1984).
- (1984) Molecular Potential Energy Functions
- Murrell, J.N.¹ Carter, S.² Farantos, S.C.³ Huxley, P.⁴ Varandas, A.J.C.⁵

2
- 0003993379
- Plenum, New York
- D. G. Truhlar, Potential Energy Surfaces and Dynamics Calculations (Plenum, New York, 1981).
- (1981) Potential Energy Surfaces and Dynamics Calculations
- Truhlar, D.G.¹

3
- 0000433450
- D. F. R. Brown, M. N. Gibbs, and D. C. Clary, J. Chem. Phys. 105, 7597 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 7597
- Brown, D.F.R.¹ Gibbs, M.N.² Clary, D.C.³

4
- 0000514961
- W. Chen, W. L. Hase, and H. B. Schlegel, Chem. Phys. Lett. 228, 436 (1994).
- (1994) Chem. Phys. Lett. , vol.228 , pp. 436
- Chen, W.¹ Hase, W.L.² Schlegel, H.B.³

5
- 0001360251
- M. A. Collins, Adv. Chem. Phys. 93, 389 (1996).
- (1996) Adv. Chem. Phys. , vol.93 , pp. 389
- Collins, M.A.¹

6
- 0033559836
- M. A. Collins and R. P. A. Bettens, Phys. Chem. Chem. Phys. 1, 939 (1999).
- (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 939
- Collins, M.A.¹ Bettens, R.P.A.²

7
- 0000851614
- A. Frishman, D. K. Hoffman, and D. J. Kouri, J. Chem. Phys. 107, 804 (1997).
- (1997) J. Chem. Phys. , vol.107 , pp. 804
- Frishman, A.¹ Hoffman, D.K.² Kouri, D.J.³

8
- 44949290378
- T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990).
- (1990) Chem. Phys. Lett. , vol.173 , pp. 145
- Helgaker, T.¹ Uggerud, E.² Jensen, H.J.A.³

9
- 0003498748
- DALTON, (an ab initio electronic structure program), Release 1.0, 1997. T. Helgaker, H. J. A. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, and O. Vahtras.
- (1997) DALTON, (An Ab Initio Electronic Structure Program), Release 1.0
- Helgaker, T.¹ Jensen, H.J.A.² Jørgensen, P.³ Olsen, J.⁴ Ruud, K.⁵ Ågren, H.⁶ Andersen, T.⁷ Bak, K.L.⁸ Bakken, V.⁹ Christiansen, O.¹⁰ Dahle, P.¹¹ Dalskov, E.K.¹² Enevoldsen, T.¹³ Heiberg, H.¹⁴ Hettema, H.¹⁵ Jonsson, D.¹⁶ Kirpekar, S.¹⁷ Kobayashi, R.¹⁸ Koch, H.¹⁹ Mikkelsen, K.V.²⁰ more..

10
- 0000844757
- T. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 2584
- Ho, T.¹ Rabitz, H.²

11
- 0001463763
- T. Hollebeek, T. Ho, and H. Rabitz, J. Chem. Phys. 106, 7223 (1997).
- (1997) J. Chem. Phys. , vol.106 , pp. 7223
- Hollebeek, T.¹ Ho, T.² Rabitz, H.³

12
- 36449006558
- J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
- (1994) J. Chem. Phys. , vol.100 , pp. 8080
- Ischtwan, J.¹ Collins, M.A.²

13
- 0001201569
- T. Ishida and G. C. Schatz, J. Chem. Phys. 107, 3558 (1997).
- (1997) J. Chem. Phys. , vol.107 , pp. 3558
- Ishida, T.¹ Schatz, G.C.²

14
- 36448999133
- M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
- (1995) J. Chem. Phys. , vol.102 , pp. 5647
- Jordan, M.J.T.¹ Thompson, K.C.² Collins, M.A.³

15
- 36448999897
- M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 103, 9669 (1995).
- (1995) J. Chem. Phys. , vol.103 , pp. 9669
- Jordan, M.J.T.¹ Thompson, K.C.² Collins, M.A.³

16
- 0000004430
- M. J. T. Jordan and M. A. Collins, J. Chem. Phys. 104, 4600 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 4600
- Jordan, M.J.T.¹ Collins, M.A.²

17
- 36148982195
- K. A. Nguyen, I. Rossi, and D. G. Truhlar, J. Chem. Phys. 103, 5522 (1995).
- (1995) J. Chem. Phys. , vol.103 , pp. 5522
- Nguyen, K.A.¹ Rossi, I.² Truhlar, D.G.³

18
- 0001762952
- Y. M. Rhee, T. G. Lee, S. C. Park, and M. S. Kim, J. Chem. Phys. 106, 1003 (1997).
- (1997) J. Chem. Phys. , vol.106 , pp. 1003
- Rhee, Y.M.¹ Lee, T.G.² Park, S.C.³ Kim, M.S.⁴

19
- 0000985004
- G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeek, T.-S. Ho, and H. Rabitz, J. Chem. Phys. 107, 2340 (1997).
- (1997) J. Chem. Phys. , vol.107 , pp. 2340
- Schatz, G.C.¹ Papaioannou, A.² Pederson, L.A.³ Harding, L.B.⁴ Hollebeek, T.⁵ Ho, T.-S.⁶ Rabitz, H.⁷

20
- 0007632517
- M. A. Suhm, Chem. Phys. Lett. 214, 373 (1993).
- (1993) Chem. Phys. Lett. , vol.214 , pp. 373
- Suhm, M.A.¹

21
- 0007702012
- M. A. Suhm, Chem. Phys. Lett. 223, 474 (1994).
- (1994) Chem. Phys. Lett. , vol.223 , pp. 474
- Suhm, M.A.¹

22
- 33748597134
- K. C. Thompson and M. A. Collins, J. Chem. Soc., Faraday Trans. 93, 871 (1997).
- (1997) J. Chem. Soc., Faraday Trans. , vol.93 , pp. 871
- Thompson, K.C.¹ Collins, M.A.²

23
- 0005250304
- K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998).
- (1998) J. Chem. Phys. , vol.108 , pp. 564
- Thompson, K.C.¹ Jordan, M.J.T.² Collins, M.A.³

24
- 0001156344
- K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998).
- (1998) J. Chem. Phys. , vol.108 , pp. 8302
- Thompson, K.C.¹ Jordan, M.J.T.² Collins, M.A.³

25
- 0000341499
- T. N. Truong and T. J. Evans, J. Phys. Chem. 98, 9558 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 9558
- Truong, T.N.¹ Evans, T.J.²

26
- 36449005483
- T. N. Truong, J. Chem. Phys. 102, 5335 (1995).
- (1995) J. Chem. Phys. , vol.102 , pp. 5335
- Truong, T.N.¹

27
- 0001127098
- R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 108, 2424 (1998).
- (1998) J. Chem. Phys. , vol.108 , pp. 2424
- Bettens, R.P.A.¹ Collins, M.A.²

28
- 0001732223
- R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 109, 9728 (1998).
- (1998) J. Chem. Phys. , vol.109 , pp. 9728
- Bettens, R.P.A.¹ Collins, M.A.²

29
- 85034509268
- private communication
- G. C. Schatz (private communication).
- Schatz, G.C.¹

30
- 0003632945
- Clarendon, Oxford
- D. S. Sivia, Data Analysis, A Bayesian Tutorial (Clarendon, Oxford, 1996).
- (1996) Data Analysis, a Bayesian Tutorial
- Sivia, D.S.¹

31
- 0002741368
- edited by J. C. Mason and M. G. Cox Clarendon, Oxford
- R. Farwig, in Algorithms For Approximation, edited by J. C. Mason and M. G. Cox (Clarendon, Oxford, 1987), p. 194.
- (1987) Algorithms for Approximation , pp. 194
- Farwig, R.¹

32
- 0003759880
- Academic, London, Chap. 10
- P. Lancaster and K. Salkauskas, Curve and Surface Fitting. An Introduction (Academic, London, 1986), Chap. 10.
- (1986) Curve and Surface Fitting. An Introduction
- Lancaster, P.¹ Salkauskas, K.²

33
- 0002194266
- edited by D. Bonchev and D. H. Rouvray Gordon and Breach, Reading
- M. A. Collins and K. C. Thompson, in Chemical Group Theory: Techniques and Applications, edited by D. Bonchev and D. H. Rouvray (Gordon and Breach, Reading, 1995), p. 191.
- (1995) Chemical Group Theory: Techniques and Applications , pp. 191
- Collins, M.A.¹ Thompson, K.C.²

34
- 21344487134
- H. Le and D. Kendall, Annals of Statistics 21, 1225 (1993).
- (1993) Annals of Statistics , vol.21 , pp. 1225
- Le, H.¹ Kendall, D.²

35
- 85034502410
- in preparation
- R. P. A. Bettens and M. A. Collins (in preparation).
- Bettens, R.P.A.¹ Collins, M.A.²

36
- 85034512894
- in preparation
- R. P. A. Bettens, T. A. Hansen, and M. A. Collins (in preparation).
- Bettens, R.P.A.¹ Hansen, T.A.² Collins, M.A.³

37
- 85034492485
- in preparation
- A. J. Chalk, S. Petrie, L. Radom, and M. A. Collins (in preparation).
- Chalk, A.J.¹ Petrie, S.² Radom, L.³ Collins, M.A.⁴

38
- 85034512753
- in preparation
- S. Petrie, A. J. Chalk, M. A. Collins, and L. Radom (in preparation).
- Petrie, S.¹ Chalk, A.J.² Collins, M.A.³ Radom, L.⁴

39
- 0004245506
- MOLPRO, H. Werner, P. J. Knowles, J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh, 1996.
- (1996) Molpro
- Werner, H.¹ Knowles, P.J.² Almlöf, J.³ Amos, R.D.⁴ Deegan, M.J.O.⁵ Elbert, S.T.⁶ Hampel, C.⁷ Meyer, W.⁸ Peterson, K.⁹ Pitzer, R.¹⁰ Stone, A.J.¹¹ Taylor, P.R.¹² Lindh, R.¹³

40
- 0037780883
- H. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
- (1985) J. Chem. Phys. , vol.82 , pp. 5053
- Werner, H.¹ Knowles, P.J.²

41
- 5944242677
- P. J. Knowles and H. Werner, Chem. Phys. Lett. 115, 259 (1985).
- (1985) Chem. Phys. Lett. , vol.115 , pp. 259
- Knowles, P.J.¹ Werner, H.²

42
- 0010922186
- GAUSSIAN, Inc., Pittsburgh, PA
- GAUSSIAN 94, Revision A.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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, and J. A. Pople, GAUSSIAN, Inc., Pittsburgh, PA, 1995.
- (1995) GAUSSIAN 94, Revision A.1
- 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.A.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 Cioslowski, J.¹⁶ Stefanov, B.B.¹⁷ Nanayakkara, A.¹⁸ Challacombe, M.¹⁹ Peng, C.Y.²⁰ more..

43
- 78751483165
- G. C. Schatz and H. Elgersma, Chem. Phys. Lett. 73, 21 (1980).
- (1980) Chem. Phys. Lett. , vol.73 , pp. 21
- Schatz, G.C.¹ Elgersma, H.²

44
- 36449004568
- M. J. T. Jordan and R. G. Gilbert, J. Chem. Phys. 102, 5669 (1995).
- (1995) J. Chem. Phys. , vol.102 , pp. 5669
- Jordan, M.J.T.¹ Gilbert, R.G.²

45
- 85034512037
- private communication
- D. H. Zhang (private communication).
- Zhang, D.H.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.