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Volumn 3, Issue 3, 2007, Pages 1083-1090

Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory

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EID: 34547881899     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700002c     Document Type: Article
Times cited : (59)

References (32)
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    • Koch, W.; Holthausen, M. C. Hydrogen Bonds and Weakly Bound Systems. In A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH Verlag GmbH: Weinheim, Germany, 2001; B, pp 217-238.
    • Koch, W.; Holthausen, M. C. Hydrogen Bonds and Weakly Bound Systems. In A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH Verlag GmbH: Weinheim, Germany, 2001; Vol. B, pp 217-238.
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    • Minimization or Maximization of Functions
    • 2nd ed, Cambridge University Press: Cambridge, U. K
    • Press, W. H.; Teukoldky, S. A.; Vetterling, W. T.; Flannery, B. P. Minimization or Maximization of Functions. In Numerical Recipes in Fortran 77, 2nd ed.; Cambridge University Press: Cambridge, U. K., 1992; Vol. 1, pp 387-436.
    • (1992) Numerical Recipes in Fortran 77 , vol.1 , pp. 387-436
    • Press, W.H.1    Teukoldky, S.A.2    Vetterling, W.T.3    Flannery, B.P.4
  • 22
    • 36148930150 scopus 로고    scopus 로고
    • Pearlman, D. A.; Govinda Rao, B. Free Energy Calculations: Methods and Applications; Jorgensen, W. L. Free Energy Changes in Solution. In Encyclopedia of Computational Chemistry, 2nd ed.; Ragué von Schleyer, P., Allinger, N., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Eds.; John Wiley & Sons Ltd: West Sussex, U. K., 1998; 2, pp 1036-1070.
    • Pearlman, D. A.; Govinda Rao, B. Free Energy Calculations: Methods and Applications; Jorgensen, W. L. Free Energy Changes in Solution. In Encyclopedia of Computational Chemistry, 2nd ed.; Ragué von Schleyer, P., Allinger, N., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Eds.; John Wiley & Sons Ltd: West Sussex, U. K., 1998; Vol. 2, pp 1036-1070.
  • 27
    • 36148960408 scopus 로고    scopus 로고
    • Hutter, J. Computer code CPMD, version 3.11; IBM Corp./Max-Planck Institute-FKF: Stuttgart, Germany, 1990-2006/1997-2001, accessed Jan. 1, 2007
    • Hutter, J. Computer code CPMD, version 3.11; IBM Corp./Max-Planck Institute-FKF: Stuttgart, Germany, 1990-2006/1997-2001.http://www.cpmd.org (accessed Jan. 1, 2007).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.