(Q57566104)

New generalized gradient approximation functionals

21 January 2018

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A new parametrization of exchange–correlation generalized gradient approximation functionals

21 January 2018

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New exchange-correlation density functionals: The role of the kinetic-energy density

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

21 January 2018

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Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

21 January 2018

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Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

21 January 2018

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Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

21 January 2018

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Predicting the binding energies of H-bonded complexes: A comparative DFT study

21 January 2018

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Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

21 January 2018

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Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

21 January 2018

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Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166]

21 January 2018

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Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions

21 January 2018

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Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

21 January 2018

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Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation

21 January 2018

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Development and assessment of new exchange-correlation functionals

21 January 2018

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Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials

21 January 2018

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Polarization consistent basis sets: Principles

21 January 2018

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From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies

21 January 2018

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Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

21 January 2018

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Emphasizing the exchange-correlation potential in functional development

21 January 2018

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Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

21 January 2018

1 reference