SCOPUS 정보 검색 플랫폼

Topics in Catalysis

Volumn 54, Issue 16-18, 2011, Pages 1143-1150

On the importance of gradient-corrected correlation for van der Waals density functionals

(2) Wellendorff, Jess a Bligaard, Thomas a,b

a TECHNICAL UNIVERSITY OF DENMARK (Denmark)

b SLAC NATIONAL ACCELERATOR LABORATORY (United States)

Author keywords

Au(111); Benzene; Density functional theory; RPBE + nl; RPBEc2 3 + nl; van der Waals; vdW DF

Indexed keywords

AU(1 1 1 ); RPBE + NL; RPBEC2/3 + NL; VAN DER WAALS; VDW-DF;

ADSORPTION; BENZENE; BENZENE REFINING; CHEMICAL INDUSTRY; SOLIDS; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

EID: 81955162897 PISSN: 10225528 EISSN: None Source Type: Journal
DOI: 10.1007/s11244-011-9736-4 Document Type: Conference Paper

Times cited : (22)

References (36)

1
- 0033235339
- 10.1103/RevModPhys.71.1253 1:CAS:528:DC%2BD3cXkslWhsw%3D%3D
- W Kohn 1999 Rev Mod Phys 71 5 1253 10.1103/RevModPhys.71.1253 1:CAS:528:DC%2BD3cXkslWhsw%3D%3D
- (1999) Rev Mod Phys , vol.71 , Issue.5 , pp. 1253
- Kohn, W.¹

2
- 0030218597
- 10.1021/jp960669l 1:CAS:528:DyaK28Xkt1amsb8%3D
- W Kohn AD Becke RG Parr 1996 J Phys Chem 100 31 12974 10.1021/jp960669l 1:CAS:528:DyaK28Xkt1amsb8%3D
- (1996) J Phys Chem , vol.100 , Issue.31 , pp. 12974
- Kohn, W.¹ Becke, A.D.² Parr, R.G.³

3
- 77949738108
- 10.1063/1.3369628
- CD Sherrill 2010 J Chem Phys 132 11 110902 10.1063/1.3369628
- (2010) J Chem Phys , vol.132 , Issue.11 , pp. 110902
- Sherrill, C.D.¹

4
- 3242718844
- 10.1103/PhysRevLett.92.246401 1:STN:280:DC%2BD2czksVKnsA%3D%3D
- M Dion H Rydberg E Schröder DC Langreth BI Lundqvist 2004 Phys Rev Lett 92 24 246401 10.1103/PhysRevLett.92.246401 1:STN:280:DC%2BD2czksVKnsA%3D%3D
- (2004) Phys Rev Lett , vol.92 , Issue.24 , pp. 246401
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

5
- 34648834821
- 10.1103/PhysRevB.76.125112
- T Thonhauser VR Cooper S Li A Puzder P Hyldgaard DC Langreth 2007 Phys Rev B 76 12 125112 10.1103/PhysRevB.76.125112
- (2007) Phys Rev B , vol.76 , Issue.12 , pp. 125112
- Thonhauser, T.¹ Cooper, V.R.² Li, S.³ Puzder, A.⁴ Hyldgaard, P.⁵ Langreth, D.C.⁶

6
- 65449177249
- 10.1088/0953-8984/21/8/084203 1:STN:280:DC%2BC3MjjvFWgtg%3D%3D
- DC Langreth, et al. 2009 J Phys Condens Matter 21 8 084203 10.1088/0953-8984/21/8/084203 1:STN:280:DC%2BC3MjjvFWgtg%3D%3D
- (2009) J Phys Condens Matter , vol.21 , Issue.8 , pp. 084203
- Langreth, D.C.¹

7
- 72249104051
- 10.1088/0953-8984/22/2/022201
- J Klimes DR Bowler A Michaelides 2010 J Phys Condens Matter 22 2 022201 10.1088/0953-8984/22/2/022201
- (2010) J Phys Condens Matter , vol.22 , Issue.2 , pp. 022201
- Klimes, J.¹ Bowler, D.R.² Michaelides, A.³

8
- 77955383468
- 10.1103/PhysRevB.81.161104
- VR Cooper 2010 Phys Rev B 81 16 161104(R) 10.1103/PhysRevB.81.161104
- (2010) Phys Rev B , vol.81 , Issue.16
- Cooper, V.R.¹

9
- 77957555812
- K Lee ED Murray L Kong BI Lundqvist DC Langreth 2010 Phys Rev B 82 8 081101(R)
- (2010) Phys Rev B , vol.82 , Issue.8
- Lee, K.¹ Murray, E.D.² Kong, L.³ Lundqvist, B.I.⁴ Langreth, D.C.⁵

10
- 62549107034
- 10.1063/1.3079684
- OA Vydrov T Van Voorhis 2009 J Chem Phys 130 104105 10.1063/1.3079684
- (2009) J Chem Phys , vol.130 , pp. 104105
- Vydrov, O.A.¹ Van Voorhis, T.²

11
- 78650908745
- 10.1063/1.3521275
- OA Vydrov T Van Voorhis 2010 J Chem Phys 133 244103 10.1063/1.3521275
- (2010) J Chem Phys , vol.133 , pp. 244103
- Vydrov, O.A.¹ Van Voorhis, T.²

12
- 33744470857
- 10.1039/b600027d 1:CAS:528:DC%2BD28Xjs1ymurc%3D
- P Jurecka J Sponer J Cerny P Hobza 2006 Phys Chem Chem Phys 8 17 1985 10.1039/b600027d 1:CAS:528:DC%2BD28Xjs1ymurc%3D
- (2006) Phys Chem Chem Phys , vol.8 , Issue.17 , pp. 1985
- Jurecka, P.¹ Sponer, J.² Cerny, J.³ Hobza, P.⁴

13
- 0000109748
- 10.1063/1.473182 1:CAS:528:DyaK2sXntVansw%3D%3D
- LA Curtiss K Raghavachari PC Redfern JA Pople 1997 J Chem Phys 106 3 1063 10.1063/1.473182 1:CAS:528:DyaK2sXntVansw%3D%3D
- (1997) J Chem Phys , vol.106 , Issue.3 , pp. 1063
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

14
- 4644265529
- 10.1103/PhysRevB.59.7413
- B Hammer LB Hansen JK Nørskov 1999 Phys Rev B 59 11 7413 10.1103/PhysRevB.59.7413
- (1999) Phys Rev B , vol.59 , Issue.11 , pp. 7413
- Hammer, B.¹ Hansen, L.B.² Nørskov, J.K.³

15
- 4243943295
- 10.1103/PhysRevLett.77.3865 1:CAS:528:DyaK28XmsVCgsbs%3D
- JP Perdew K Burke M Ernzerhof 1996 Phys Rev Lett 77 18 3865 10.1103/PhysRevLett.77.3865 1:CAS:528:DyaK28XmsVCgsbs%3D
- (1996) Phys Rev Lett , vol.77 , Issue.18 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

16
- 85029400214
- 10.1103/PhysRevLett.80.890 1:CAS:528:DyaK1cXlsV2itg%3D%3D
- YK Zhang WT Yang 1998 Phys Rev Lett 80 4 890 10.1103/PhysRevLett.80.890 1:CAS:528:DyaK1cXlsV2itg%3D%3D
- (1998) Phys Rev Lett , vol.80 , Issue.4 , pp. 890
- Zhang, Y.K.¹ Yang, W.T.²

17
- 18144378706
- 10.1103/PhysRevB.33.8800
- JP Perdew W Yue 1986 Phys Rev B 33 12 8800 10.1103/PhysRevB.33.8800
- (1986) Phys Rev B , vol.33 , Issue.12 , pp. 8800
- Perdew, J.P.¹ Yue, W.²

18
- 15444377222
- Real-space grid implementation of the projector augmented wave method
- DOI 10.1103/PhysRevB.71.035109, 035109
- JJ Mortensen LB Hansen KW Jacobsen 2005 Phys Rev B 71 3 035109 10.1103/PhysRevB.71.035109 (Pubitemid 40396389)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.71 , Issue.3 , pp. 1-11
- Mortensen, J.J.¹ Hansen, L.B.² Jacobsen, K.W.³

19
- 0036572216
- An object-oriented scripting interface to a legacy electronic structure code
- DOI 10.1109/5992.998641
- SR Bahn KW Jacobsen 2002 Comput Sci Eng 4 3 56 10.1109/5992.998641 1:CAS:528:DC%2BD38XjvFSkt7k%3D (Pubitemid 34562758)
- (2002) Computing in Science and Engineering , vol.4 , Issue.3 , pp. 56-66
- Bahn, S.R.¹ Jacobsen, K.W.²

20
- 25744460922
- 10.1103/PhysRevB.50.17953
- PE Blöchl 1994 Phys Rev B 50 24 17953 10.1103/PhysRevB.50.17953
- (1994) Phys Rev B , vol.50 , Issue.24 , pp. 17953
- Blöchl, P.E.¹

21
- 69449093005
- 10.1103/PhysRevLett.103.096102
- G Roman-Perez JM Soler 2009 Phys Rev Lett 103 9 096102 10.1103/PhysRevLett.103.096102
- (2009) Phys Rev Lett , vol.103 , Issue.9 , pp. 096102
- Roman-Perez, G.¹ Soler, J.M.²

22
- 77952105636
- 10.1007/s11244-010-9443-6 1:CAS:528:DC%2BC3cXltVaht74%3D
- J Wellendorff A Kelkkanen JJ Mortensen BI Lundqvist T Bligaard 2010 Top Catal 53 5-6 378 10.1007/s11244-010-9443-6 1:CAS:528:DC%2BC3cXltVaht74%3D
- (2010) Top Catal , vol.53 , Issue.56 , pp. 378
- Wellendorff, J.¹ Kelkkanen, A.² Mortensen, J.J.³ Lundqvist, B.I.⁴ Bligaard, T.⁵

23
- 1842816907
- 10.1103/PhysRevB.13.5188
- HJ Monkhorst JD Pack 1976 Phys Rev B 13 12 5188 10.1103/PhysRevB.13.5188
- (1976) Phys Rev B , vol.13 , Issue.12 , pp. 5188
- Monkhorst, H.J.¹ Pack, J.D.²

24
- 77951119829
- 10.1063/1.3378024
- T Takatani EG Hohenstein M Malagoli MS Marshall CD Sherrill 2010 J Chem Phys 132 144104 10.1063/1.3378024
- (2010) J Chem Phys , vol.132 , pp. 144104
- Takatani, T.¹ Hohenstein, E.G.² Malagoli, M.³ Marshall, M.S.⁴ Sherrill, C.D.⁵

25
- 0347319419
- 10.1063/1.1626543 1:CAS:528:DC%2BD3sXps1Wlu7w%3D
- VN Staroverov GE Scuseria JM Tao JP Perdew 2003 J Chem Phys 119 23 12129 10.1063/1.1626543 1:CAS:528:DC%2BD3sXps1Wlu7w%3D
- (2003) J Chem Phys , vol.119 , Issue.23 , pp. 12129
- Staroverov, V.N.¹ Scuseria, G.E.² Tao, J.M.³ Perdew, J.P.⁴

26
- 0003998388
- 90th edn (Internet Version 2010). CRC Press/Taylor and Francis, Boca Raton
- Lide DR (eds) CRC handbook of chemistry and physics, 90th edn (Internet Version 2010). CRC Press/Taylor and Francis, Boca Raton
- CRC Handbook of Chemistry and Physics
- Lide, D.R.¹

27
- 0003406742
- 8 Wiley New York
- Kittel C (2005) Introduction to solid state physics, 8th edn. Wiley, New York
- (2005) Introduction to Solid State Physics
- Kittel, C.¹

28
- 79960645403
- 10.1103/PhysRevB.83.195131
- J Klimes DR Bowler A Michaelides 2011 Phys Rev B 83 195131 10.1103/PhysRevB.83.195131
- (2011) Phys Rev B , vol.83 , pp. 195131
- Klimes, J.¹ Bowler, D.R.² Michaelides, A.³

29
- 0035288785
- Small hydrocarbons on metal surfaces: Adsorption-induced changes in electronic and geometric structure as seen by X-ray absorption spectroscopy
- DOI 10.1107/S0909049500019877
- C Wöll 2001 J Synchrotron Radiat 8 129 10.1107/S0909049500019877 (Pubitemid 33661323)
- (2001) Journal of Synchrotron Radiation , vol.8 , Issue.2 , pp. 129-135
- Woll, C.¹

30
- 0035818110
- 10.1021/jp012069e 1:CAS:528:DC%2BD3MXlslCrsL8%3D
- D Syomin J Kim GB Ellison BE Koel 2001 J Phys Chem B 105 35 8387 10.1021/jp012069e 1:CAS:528:DC%2BD3MXlslCrsL8%3D
- (2001) J Phys Chem B , vol.105 , Issue.35 , pp. 8387
- Syomin, D.¹ Kim, J.² Ellison, G.B.³ Koel, B.E.⁴

31
- 0000872590
- Near edge x-ray absorption fine structure study of benzene adsorbed on metal surfaces: Comparison to benzene cluster complexes
- DOI 10.1116/1.581225
- K Weiss S Gebert M Wühn H Wadepohl C Wöll 1998 J Vac Sci Technol A 16 3 1017 10.1116/1.581225 1:CAS:528:DyaK1cXjsFCqtLw%3D (Pubitemid 128091533)
- (1998) Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films , vol.16 , Issue.3 , pp. 1017-1022
- Weiss, K.¹ Gebert, S.² Wuehn, M.³ Wadepohl, H.⁴ Woell, C.⁵

32
- 33750310854
- Adsorption energies, inter-adsorbate interactions, and the two binding sites within monolayer benzene on Ag(111)
- DOI 10.1021/jp062225n
- TJ Rockey M Yang HL Dai 2006 J Phys Chem B 110 40 19973 10.1021/jp062225n 1:CAS:528:DC%2BD28XnvFOnsL4%3D (Pubitemid 44626359)
- (2006) Journal of Physical Chemistry B , vol.110 , Issue.40 , pp. 19973-19978
- Rockey, T.J.¹ Yang, M.² Dai, H.-L.³

33
- 36449000663
- 10.1063/1.468041 1:CAS:528:DyaK2MXjt1yiurw%3D
- M Xi MX Yang SK Jo BE Bent P Stevens 1994 J Chem Phys 101 10 9122 10.1063/1.468041 1:CAS:528:DyaK2MXjt1yiurw%3D
- (1994) J Chem Phys , vol.101 , Issue.10 , pp. 9122
- Xi, M.¹ Yang, M.X.² Jo, S.K.³ Bent, B.E.⁴ Stevens, P.⁵

34
- 0001327628
- 10.1021/la00059a025 1:CAS:528:DyaK3MXmsVSnu78%3D
- FP Netzer 1991 Langmuir 7 11 2544 10.1021/la00059a025 1:CAS:528:DyaK3MXmsVSnu78%3D
- (1991) Langmuir , vol.7 , Issue.11 , pp. 2544
- Netzer, F.P.¹

35
- 0000705459
- 10.1016/0039-6028(90)90447-G 1:CAS:528:DyaK3cXhs1Gkur0%3D
- R Dudde KH Frank EE Koch 1990 Surf Sci 225 3 267 10.1016/0039-6028(90) 90447-G 1:CAS:528:DyaK3cXhs1Gkur0%3D
- (1990) Surf Sci , vol.225 , Issue.3 , pp. 267
- Dudde, R.¹ Frank, K.H.² Koch, E.E.³

36
- 38049153448
- 10.1021/jp076339q 1:CAS:528:DC%2BD2sXht1yrtbnO
- R Caputo BP Prascher V Staemmler PS Bagus C Wöll 2007 J Phys Chem A 111 49 12778 10.1021/jp076339q 1:CAS:528:DC%2BD2sXht1yrtbnO
- (2007) J Phys Chem A , vol.111 , Issue.49 , pp. 12778
- Caputo, R.¹ Prascher, B.P.² Staemmler, V.³ Bagus, P.S.⁴ Wöll, C.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.