메뉴 건너뛰기
European Physical Journal B
Volumn 75, Issue 1, 2010, Pages 65-70
A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation: Hybrid classical/DFT metadynamics simulations
Author keywords

[No Author keywords available]
Indexed keywords

CATALYTIC PROCESS; COPPER SURFACE; DEHYDROGENATION REACTIONS; EXPERIMENTAL OBSERVATION; INTERMEDIATE STATE; MANY-BODY; METADYNAMICS; MOLECULE SURFACE; SIMPLE APPROACH; VAN DER WAALS;
EID: 77952898770     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2010-00038-1     Document Type: Article
Times cited : (10)
References (12)
  • 1
    • 41149123541 scopus 로고    scopus 로고
    • A bottom-up approach from molecular nanographenes to unconventional carbon materials
    • DOI 10.1039/b717585j
    • L.J. Zhi K. Müllen 2008 J. Mater. Chem. 18 1472 10.1039/b717585j (Pubitemid 351434056)
    • (2008) Journal of Materials Chemistry , vol.18 , Issue.13 , pp. 1472-1484
    • Zhi, L.1    Mullen, K.2
  • 2
    • 58149394377 scopus 로고    scopus 로고
    • 10.1126/science.1165429
    • D.F. Perepichka F. Rosei 2009 Science 323 216 10.1126/science.1165429
    • (2009) Science , vol.323 , pp. 216
    • Perepichka, D.F.1    Rosei, F.2
  • 3
    • 70349939577 scopus 로고    scopus 로고
    • 10.1098/rspa.2009.0119 2009RSPSA.465.2949J
    • S.J. Jenkins 2009 Proc. R. Soc. A 465 2949 10.1098/rspa.2009.0119 2009RSPSA.465.2949J
    • (2009) Proc. R. Soc. A , vol.465 , pp. 2949
    • Jenkins, S.J.1
  • 4
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • DOI 10.1002/jcc.20495
    • S. Grimme 2006 J. Comput. Chem. 27 1787 10.1002/jcc.20495 (Pubitemid 44672561)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 5
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
    • DOI 10.1007/s00894-007-0233-4
    • J.J.P. Stewart 2007 Journal of Molecular Modeling 13 1173 10.1007/s00894-007-0233-4 (Pubitemid 47629446)
    • (2007) Journal of Molecular Modeling , vol.13 , Issue.12 , pp. 1173-1213
    • Stewart, J.J.P.1
  • 6
    • 5844383856 scopus 로고
    • 10.1103/PhysRevB.33.7983 1986PhRvB.33.7983F
    • S.M. Foiles M.I. Baskes M.S. Daw 1986 Phys. Rev. B 33 7983 10.1103/PhysRevB.33.7983 1986PhRvB..33.7983F
    • (1986) Phys. Rev. B , vol.33 , pp. 7983
    • Foiles, S.M.1    Baskes, M.I.2    Daw, M.S.3
  • 7
    • 33847764644 scopus 로고    scopus 로고
    • 60 adsorption
    • DOI 10.1016/j.susc.2007.01.008, PII S0039602807000143
    • A.C. Levi P. Calvini 2007 Surf. Sci. 601 1494 10.1016/j.susc.2007.01.008 2007SurSc.601.1494L (Pubitemid 46386145)
    • (2007) Surface Science , vol.601 , Issue.6 , pp. 1494-1500
    • Levi, A.C.1    Calvini, P.2
  • 8
    • 4243553426 scopus 로고
    • 10.1103/PhysRevA.38.3098 1988PhRvA.38.3098B
    • A.D. Becke 1988 Phys. Rev. A 38 3098 10.1103/PhysRevA.38.3098 1988PhRvA..38.3098B
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 10
    • 58149299971 scopus 로고    scopus 로고
    • 10.1088/0034-4885/71/12/126601 2008RPPh.71l6601L
    • A. Laio F. Gervasio 2008 Rep. Prog. Phys. 71 126601 10.1088/0034-4885/71/ 12/126601 2008RPPh...71l6601L
    • (2008) Rep. Prog. Phys. , vol.71 , pp. 126601
    • Laio, A.1    Gervasio, F.2
  • 12

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.