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David P. Gerard | John L. Holden | Diane B. Foster | Manfred W. Raiser | J. Holden | M. Raiser | D. B. Foster | John L. Holden
[1] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[2] A. Schäfer,et al. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .
[3] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[4] A. Klamt,et al. COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .
[5] Frank Neese,et al. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory , 2002 .
[6] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals , 1995 .
[7] Frank Neese,et al. Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory. , 2011, Dalton transactions.