SCOPUS 정보 검색 플랫폼

Catalysis Science and Technology

Volumn 5, Issue 11, 2015, Pages 4946-4949

Identifying systematic DFT errors in catalytic reactions

(3) Christensen, Rune a Hansen, Heine A a Vegge, Tejs a

a TECHNICAL UNIVERSITY OF DENMARK (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; CATALYSIS; ERROR CORRECTION; ERRORS; SYSTEMATIC ERRORS;

BROAD APPLICATION; CATALYTIC REACTIONS; DFT CALCULATION; ENERGY CORRECTION; EXCHANGE-CORRELATION FUNCTIONALS; REACTION ENERGY; REACTION SPECIES; REDUCTION REACTION;

DENSITY FUNCTIONAL THEORY;

EID: 84945291644 PISSN: 20444753 EISSN: 20444761 Source Type: Journal
DOI: 10.1039/c5cy01332a Document Type: Article

Times cited : (150)

References (24)

1
- 68349140297
- Springer, New York
- Y. Hori, Modern Aspects of Electrochemistry, Springer, New York, 2008, vol. 42, pp. 89-189
- (2008) Modern Aspects of Electrochemistry , vol.42 , pp. 89-189
- Hori, Y.¹

2
- 84890823442
- J. Qiao Y. Liu F. Hong J. Zhang Chem. Soc. Rev. 2014 43 631 675
- (2014) Chem. Soc. Rev. , vol.43 , pp. 631-675
- Qiao, J.¹ Liu, Y.² Hong, F.³ Zhang, J.⁴

3
- 84929208898
- Y. Li S. H. Chan Q. Sun Nanoscale 2015 7 8663 8683
- (2015) Nanoscale , vol.7 , pp. 8663-8683
- Li, Y.¹ Chan, S.H.² Sun, Q.³

4
- 84937246871
- S. Lysgaard J. S. G. Myrdal H. A. Hansen T. Vegge Phys. Chem. Chem. Phys. 2015 10.1039/C5CP00298B
- (2015) Phys. Chem. Chem. Phys.
- Lysgaard, S.¹ Myrdal, J.S.G.² Hansen, H.A.³ Vegge, T.⁴

5
- 84870920130
- M. K. Sabbe M.-F. Reyniers K. Reuter Catal. Sci. Technol. 2012 2 2010 2024
- (2012) Catal. Sci. Technol. , vol.2 , pp. 2010-2024
- Sabbe, M.K.¹ Reyniers, M.-F.² Reuter, K.³

6
- 4644265529
- B. Hammer L. B. Hansen J. K. Nørskov Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 7413 7421
- (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 7413-7421
- Hammer, B.¹ Hansen, L.B.² Nørskov, J.K.³

7
- 84863308434
- J. Wellendorff K. T. Lundgaard A. Møgelhøj V. Petzold D. D. Landis J. K. Nørskov T. Bligaard K. W. Jacobsen Phys. Rev. B: Condens. Matter Mater. Phys. 2012 85 235149
- (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.85 , pp. 235149
- Wellendorff, J.¹ Lundgaard, K.T.² Møgelhøj, A.³ Petzold, V.⁴ Landis, D.D.⁵ Nørskov, J.K.⁶ Bligaard, T.⁷ Jacobsen, K.W.⁸

8
- 84905845269
- B.-T. Teng X.-D. Wen M. Fan F.-M. Wu Y. Zhang Phys. Chem. Chem. Phys. 2014 16 18563 18569
- (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 18563-18569
- Teng, B.-T.¹ Wen, X.-D.² Fan, M.³ Wu, F.-M.⁴ Zhang, Y.⁵

9
- 84945318184
- J. Wellendorff T. L. Silbaugh D. Garcia-Pintos J. K. Nørskov T. Bligaard F. Studt C. T. Campbell Surf. Sci. 2015 640 36 44
- (2015) Surf. Sci. , vol.640 , pp. 36-44
- Wellendorff, J.¹ Silbaugh, T.L.² Garcia-Pintos, D.³ Nørskov, J.K.⁴ Bligaard, T.⁵ Studt, F.⁶ Campbell, C.T.⁷

10
- 77956117728
- A. A. Peterson F. Abild-Pedersen F. Studt J. Rossmeisl J. K. Nørskov Energy Environ. Sci. 2010 3 1311 1315
- (2010) Energy Environ. Sci. , vol.3 , pp. 1311-1315
- Peterson, A.A.¹ Abild-Pedersen, F.² Studt, F.³ Rossmeisl, J.⁴ Nørskov, J.K.⁵

11
- 84872595808
- F. Studt F. Abild-Pedersen J. B. Varley J. K. Nørskov Catal. Lett. 2013 143 71 73
- (2013) Catal. Lett. , vol.143 , pp. 71-73
- Studt, F.¹ Abild-Pedersen, F.² Varley, J.B.³ Nørskov, J.K.⁴

12
- 85027942644
- F. Studt M. Behrens E. L. Kunkes N. Thomas S. Zander A. Tarasov J. Schumann E. Frei J. B. Varley F. Abild-Pedersen J. K. Nørskov R. Schlögl ChemCatChem 2015 7 1105 1111
- (2015) ChemCatChem , vol.7 , pp. 1105-1111
- Studt, F.¹ Behrens, M.² Kunkes, E.L.³ Thomas, N.⁴ Zander, S.⁵ Tarasov, A.⁶ Schumann, J.⁷ Frei, E.⁸ Varley, J.B.⁹ Abild-Pedersen, F.¹⁰ Nørskov, J.K.¹¹ Schlögl, R.¹²

13
- 84856011473
- A. A. Peterson J. K. Nørskov J. Phys. Chem. Lett. 2012 3 251 258
- (2012) J. Phys. Chem. Lett. , vol.3 , pp. 251-258
- Peterson, A.A.¹ Nørskov, J.K.²

14
- 84861223470
- M. Behrens F. Studt I. Kasatkin S. Kühl M. Hävecker F. Abild-Pedersen S. Zander F. Girgsdies P. Kurr B.-L. Kniep M. Tovar R. W. Fischer J. K. Nørskov R. Schlögl Science 2012 336 893 897
- (2012) Science , vol.336 , pp. 893-897
- Behrens, M.¹ Studt, F.² Kasatkin, I.³ Kühl, S.⁴ Hävecker, M.⁵ Abild-Pedersen, F.⁶ Zander, S.⁷ Girgsdies, F.⁸ Kurr, P.⁹ Kniep, B.-L.¹⁰ Tovar, M.¹¹ Fischer, R.W.¹² Nørskov, J.K.¹³ Schlögl, R.¹⁴

15
- 4243943295
- J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865 3868
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

16
- 3242718844
- M. Dion H. Rydberg E. Schröder D. C. Langreth B. I. Lundqvist Phys. Rev. Lett. 2004 92 246401
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

17
- 77957555812
- K. Lee E. D. Murray L. Kong B. I. Lundqvist D. C. Langreth Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 081101
- (2010) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.82 , pp. 081101
- Lee, K.¹ Murray, E.D.² Kong, L.³ Lundqvist, B.I.⁴ Langreth, D.C.⁵

18
- 2442537377
- G. Kresse J. Furthmüller Phys. Rev. B: Condens. Matter Mater. Phys. 1996 54 11169 11186
- (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169-11186
- Kresse, G.¹ Furthmüller, J.²

19
- 0011236321
- G. Kresse D. Joubert Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 1758 1775
- (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 1758-1775
- Kresse, G.¹ Joubert, D.²

20
- 25744460922
- P. E. Blöchl Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 17953 17979
- (1994) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.50 , pp. 17953-17979
- Blöchl, P.E.¹

21
- 79960645403
- J. C. V. KlimeŠ D. R. Bowler A. Michaelides Phys. Rev. B: Condens. Matter Mater. Phys. 2011 83 195131
- (2011) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.83 , pp. 195131
- Klimeš, J.C.V.¹ Bowler, D.R.² Michaelides, A.³

22
- 0036572216
- S. Bahn K. W. Jacobsen Comput. Sci. Eng. 2002 4 56 66
- (2002) Comput. Sci. Eng. , vol.4 , pp. 56-66
- Bahn, S.¹ Jacobsen, K.W.²

23
- 1342317883
- Nist Chemistry Webbook
- National Institute of Standards and Technology
- NIST Chemistry WebBook, NIST Standard Reference Database Number 69, ed., P. J. Linstrom, and, W. G. Mallard, National Institute of Standards and Technology, 2005
- (2005) NIST Standard Reference Database Number 69
- Linstrom, J.¹ Mallard, W.G.²

24
- 84880163437
- F. Calle-Vallejo M. T. M. Koper Angew. Chem., Int. Ed. 2013 52 7282 7285
- (2013) Angew. Chem., Int. Ed. , vol.52 , pp. 7282-7285
- Calle-Vallejo, F.¹ Koper, M.T.M.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.