Works matching IS 1432-881X AND VI 114 AND IP 4/5 AND DT 2005
Results: 16
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 283, doi. 10.1007/s00214-005-0681-9
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Multi-level vibrational SCF calculations and FTIR measurements on furazan.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 327, doi. 10.1007/s00214-005-0678-4
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Method of increments for excitations in correlated electron systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 255, doi. 10.1007/s00214-005-0682-8
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A new proposal for the reason of magic numbers in alkali cation microhydration clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 357, doi. 10.1007/s00214-005-0686-4
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Vibrational spectrum of BiH<sub>3</sub>: Six-dimensional variational calculations on high-level ab initio potential energy surfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 333, doi. 10.1007/s00214-005-0687-3
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On the application of the incremental scheme to ionic solids: test of different embeddings.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 259, doi. 10.1007/s00214-005-0689-1
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Ab initio study of the O<sub>2</sub> binding in dicopper complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 309, doi. 10.1007/s00214-005-0692-6
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On the equilibrium structures and the IR active bending vibrations of linear C<sub>13</sub> and C<sub>15</sub>: results of large-scale coupled cluster calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 350, doi. 10.1007/s00214-005-0690-8
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Hermann Stoll.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 253, doi. 10.1007/s00214-005-0694-4
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Implicit infinite lattice summations for real space ab initio correlation methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 265, doi. 10.1007/s00214-005-0677-5
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Improved relativistic energy-consistent pseudopotentials for 3d-transition metals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 297, doi. 10.1007/s00214-005-0679-3
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Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 276, doi. 10.1007/s00214-005-0685-5
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A short-range correlation energy density functional with multi-determinantal reference.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 305, doi. 10.1007/s00214-005-0688-2
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Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 380, doi. 10.1007/s00214-005-0691-7
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Theoretical study of the C<sub>3</sub>S molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 341, doi. 10.1007/s00214-005-0683-7
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Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 318, doi. 10.1007/s00214-005-0680-x
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