메뉴 건너뛰기




Volumn 134, Issue 8, 2011, Pages

Molecular cluster building algorithm: Electrostatic guidelines and molecular tailoring approach

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATION; GENERAL METHOD; INTERACTION ENERGIES; MOLECULAR CLUSTERS; MOLECULAR TAILORING; NANO-SIZED; PHYSICOCHEMICAL PROPERTY;

EID: 79952078719     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3556819     Document Type: Article
Times cited : (49)

References (47)
  • 2
    • 33748680138 scopus 로고    scopus 로고
    • Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
    • DOI 10.1063/1.2339019
    • V. Ganesh, R. K. Dongare, P. Balanarayan, and S. R. Gadre, J. Chem. Phys. 125, 104109 (2006). 10.1063/1.2339019 (Pubitemid 44396489)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.10 , pp. 104109
    • Ganesh, V.1    Dongare, R.K.2    Balanarayan, P.3    Gadre, S.R.4
  • 6
    • 0035868861 scopus 로고    scopus 로고
    • Ab initio study of the intermolecular interactions in small benzene clusters: The equilibrium structures of trimer, tetramer, and pentamer
    • DOI 10.1021/jp0015776
    • C. Gonzalez and E. C. Lim, J. Phys. Chem. A 105, 1904 (2001). 10.1021/jp0015776 (Pubitemid 32259483)
    • (2001) Journal of Physical Chemistry A , vol.105 , Issue.10 , pp. 1904-1908
    • Gonzalez, C.1    Lim, E.C.2
  • 8
    • 28244441336 scopus 로고    scopus 로고
    • 10.1063/1.471605
    • S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996). 10.1063/1.471605
    • (1996) J. Chem. Phys. , vol.104 , pp. 8821
    • Xantheas, S.S.1
  • 14
    • 34047234363 scopus 로고    scopus 로고
    • Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules
    • DOI 10.1021/jp067721q
    • W. Li, S. Li, and Y. Jiang, J. Phys. Chem. A 111, 2193 (2007). 10.1021/jp067721q (Pubitemid 46543220)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.11 , pp. 2193-2199
    • Li, W.1    Li, S.2    Jiang, Y.3
  • 17
    • 0036747450 scopus 로고    scopus 로고
    • Developments in luminescence and display materials over the last 100 years as reflected in electrochemical society publications
    • DOI 10.1149/1.1502258
    • R. Chen and D. J. Lockwood, J. Electrochem. Soc. 149, S69 (2002). 10.1149/1.1502258 (Pubitemid 35170803)
    • (2002) Journal of the Electrochemical Society , vol.149 , Issue.9
    • Chen, R.1    Lockwood, D.J.2
  • 20
    • 14844356904 scopus 로고    scopus 로고
    • Small, nonstoichiometric zinc sulfide clusters
    • DOI 10.1021/jp0404908
    • K. Chuchev and J. J. BelBruno, J. Phys. Chem. A 109, 1564 (2005). 10.1021/jp0404908 (Pubitemid 40352350)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.8 , pp. 1564-1569
    • Chuchev, K.1    BelBruno, J.J.2
  • 27
    • 0000378902 scopus 로고
    • references therein. 10.1139/v85-334
    • A. D. Buckingham and P. W. Fowler, Can. J. Chem. 63, 2018 (1985), and references therein. 10.1139/v85-334
    • (1985) Can. J. Chem. , vol.63 , pp. 2018
    • Buckingham, A.D.1    Fowler, P.W.2
  • 30
    • 20544433165 scopus 로고
    • 10.1021/j100785a001
    • A. Bondi, J. Phys. Chem. 68, 441 (1964); 10.1021/j100785a001
    • (1964) J. Phys. Chem. , vol.68 , pp. 441
    • Bondi, A.1
  • 32
    • 0020736746 scopus 로고
    • references therein. 10.1021/ja00346a026
    • R. T. Sanderson, J. Am. Chem. Soc. 105, 2259 (1983), and references therein. 10.1021/ja00346a026
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 2259
    • Sanderson, R.T.1
  • 42
    • 4043086219 scopus 로고
    • INDPROP, the molecular property calculation package developed at Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune, India. See, 10.1016/0009-2614(92)87006-B
    • INDPROP, the molecular property calculation package developed at Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune, India. See S. V. Bapat, R. N. Shirsat, and S. R. Gadre, Chem. Phys. Lett. 200, 373 (1992). 10.1016/0009-2614(92)87006-B
    • (1992) Chem. Phys. Lett. , vol.200 , pp. 373
    • Bapat, S.V.1    Shirsat, R.N.2    Gadre, S.R.3
  • 43
    • 79952099435 scopus 로고    scopus 로고
    • GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
    • (2004)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 44
    • 0041461917 scopus 로고    scopus 로고
    • UNIVIS-2000: A comprehensive visualization package. See
    • UNIVIS-2000: A comprehensive visualization package. See A. C. Limaye and S. R. Gadre, Curr. Sci. 80, 1296 (2001).
    • (2001) Curr. Sci. , vol.80 , pp. 1296
    • Limaye, A.C.1    Gadre, S.R.2
  • 45
    • 60849087961 scopus 로고    scopus 로고
    • The package meta studio. See, 10.1002/jcc.21088
    • The package meta studio. See V. Ganesh, J. Comput. Chem. 30, 661 (2009). 10.1002/jcc.21088
    • (2009) J. Comput. Chem. , vol.30 , pp. 661
    • Ganesh, V.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.