Works matching IS 1432881X AND DT 2005 AND VI 113 AND IP 3
Results: 8
Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 133, doi. 10.1007/s00214-004-0624-x
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On the accuracy of numerical Hartree-Fock energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 187, doi. 10.1007/s00214-004-0618-8
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Monte Carlo simulation of polarizable systems: Early rejection scheme for improving the performance of adiabatic nuclear and electronic sampling Monte Carlo simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 178, doi. 10.1007/s00214-004-0622-z
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Hydrogen bonding motif in 2-hydroxy-1,4-naphthoquinone.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 161, doi. 10.1007/s00214-004-0620-1
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Molecular electrostatic potentials and electron densities in azatriprismanes and nitroazatriprismanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 167, doi. 10.1007/s00214-004-0621-0
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Average electron momenta in many-electron atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 183, doi. 10.1007/s00214-004-0623-y
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Self-interaction correction and isotropic hyperfine parameter of light atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 191, doi. 10.1007/s00214-005-0631-6
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Towards a complete basis set limit of Hartree-Fock method: correlation-consistent versus polarized-consistent basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 3, p. 152, doi. 10.1007/s00214-005-0619-2
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