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Volumn 1, Issue , 2014, Pages

Grand challenges in computational materials science: From description to prediction at all scales

Author keywords

Computational materials science; Density functional theory; Graphene; Materials science; Multiscale simulation model; Nanotechnology

Indexed keywords

DENSITY FUNCTIONAL THEORY; GRAPHENE; MATERIALS SCIENCE; NANOTECHNOLOGY;

EID: 84921386481     PISSN: None     EISSN: 22968016     Source Type: Journal    
DOI: 10.3389/fmats.2014.00007     Document Type: Editorial
Times cited : (10)

References (15)
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    • Farha, O. K., Yazaydin, A. O., Eryazici, I., Malliakas, C. D., Hauser, B. G., Kanatzidis, M. G., (2010). De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities. Nat. Chem., 2, 944–948.
    • (2010) Nat. Chem , vol.2 , pp. 944-948
    • Farha, O.K.1    Yazaydin, A.O.2    Eryazici, I.3    Malliakas, C.D.4    Hauser, B.G.5    Kanatzidis, M.G.6
  • 6
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P., Kohn, W., (1964). Inhomogeneous electron gas. Phys. Rev., 136, B864–B871.
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    • Hohenberg, P.1    Kohn, W.2
  • 9
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    • Self-consistent equations including exchange and correlation effects
    • Kohn, W., Sham, L. J., (1965). Self-consistent equations including exchange and correlation effects. Phys. Rev., 140, A1133–A1138.
    • (1965) Phys. Rev , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 12
    • 0037458399 scopus 로고    scopus 로고
    • Predicting crystal structures: The Parrinello-Rahman method revisited
    • Martonak, R., Laio, A., Parrinello, M., (2003). Predicting crystal structures: The Parrinello-Rahman method revisited. Phys. Rev. Lett., 90, 075503.
    • (2003) Phys. Rev. Lett , vol.90 , pp. 075503
    • Martonak, R.1    Laio, A.2    Parrinello, M.3
  • 15
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    • Theoretical studies of enzymic reactions - Dielectric, electrostatic and steric stabilization of carbonium-ion in reaction of lysozyme
    • Warshel, A., Levitt, M., (1976). Theoretical studies of enzymic reactions - dielectric, electrostatic and steric stabilization of carbonium-ion in reaction of lysozyme. J. Mol. Biol., 103, 227–249.
    • (1976) J. Mol. Biol , vol.103 , pp. 227-249
    • Warshel, A.1    Levitt, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.