Bond-based corrections to semi-empirical and ab initio electronic structure calculations
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[1] G. Scuseria,et al. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. , 2003, Physical review letters.
[2] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[3] G. Scuseria,et al. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes , 2003 .
[4] L. Curtiss,et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .
[5] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .
[6] GuanHua Chen,et al. A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation , 2004 .
[7] John A. Nelder,et al. A Simplex Method for Function Minimization , 1965, Comput. J..
[8] L. Curtiss,et al. Assessment of Gaussian-3 and density functional theories for a larger experimental test set , 2000 .
[9] J. B. Anderson,et al. Monte Carlo methods in electronic structures for large systems. , 2000, Annual review of physical chemistry.
[10] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[11] D. R. Hartree,et al. The calculation of atomic structures , 1959 .
[12] Ericka Stricklin-Parker,et al. Ann , 2005 .
[13] A. Penzkofer,et al. CHEMICAL PHYSICS LETTERS , 1976 .
[14] K. Fajans. Die Energie der Atombindungen im Diamanten und in aliphatischen Kohlenwasserstoffen , 1920 .
[15] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[16] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[17] Lihong Hu,et al. Combined first-principles calculation and neural-network correction approach for heat of formation , 2003 .