Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, Vol 114, Issue 4/5

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.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 283, doi. 10.1007/s00214-005-0681-9

By:

Peterson, Kirk A.;
Puzzarini, Cristina

Publication type:

Article

Multi-level vibrational SCF calculations and FTIR measurements on furazan.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 327, doi. 10.1007/s00214-005-0678-4

By:

Pflüger, Klaus;
Paulus, Monika;
Jagiella, Stefan;
Burkert, Tobias;
Rauhut, Guntram

Publication type:

Article

Method of increments for excitations in correlated electron systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 255, doi. 10.1007/s00214-005-0682-8

By:

Fulde, Peter

Publication type:

Article

A new proposal for the reason of magic numbers in alkali cation microhydration clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 357, doi. 10.1007/s00214-005-0686-4

By:

Schulz, Franziska;
Hartke, Bernd

Publication type:

Article

Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 333, doi. 10.1007/s00214-005-0687-3

By:

Yurchenko, Sergei N.;
Breidung, Jürgen;
Thiel, Walter

Publication type:

Article

On the application of the incremental scheme to ionic solids: test of different embeddings.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 259, doi. 10.1007/s00214-005-0689-1

By:

Voloshina, Elena;
Paulus, Beate

Publication type:

Article

Ab initio study of the O2 binding in dicopper complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 309, doi. 10.1007/s00214-005-0692-6

By:

Rode, Michal F.;
Werner, Hans-Joachim

Publication type:

Article

On the equilibrium structures and the IR active bending vibrations of linear C13 and C15: results of large-scale coupled cluster calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 350, doi. 10.1007/s00214-005-0690-8

By:

Botschwina, Peter

Publication type:

Article

Hermann Stoll.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 253, doi. 10.1007/s00214-005-0694-4

By:

Dolg, Michael;
Botschwina, Peter

Publication type:

Article

Implicit infinite lattice summations for real space ab initio correlation methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 265, doi. 10.1007/s00214-005-0677-5

By:

Albrecht, M.

Publication type:

Article

Improved relativistic energy-consistent pseudopotentials for 3d-transition metals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 297, doi. 10.1007/s00214-005-0679-3

By:

Dolg, Michael

Publication type:

Article

Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 276, doi. 10.1007/s00214-005-0685-5

By:

Usvyat, Denis;
Schütz, Martin

Publication type:

Article

A short-range correlation energy density functional with multi-determinantal reference.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 305, doi. 10.1007/s00214-005-0688-2

By:

Toulouse, J.;
Gori-Giorgi, P.;
Savin, A.

Publication type:

Article

Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 380, doi. 10.1007/s00214-005-0691-7

By:

Koch, Volker;
Andrae, Dirk

Publication type:

Article

Theoretical study of the C3S molecule.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 341, doi. 10.1007/s00214-005-0683-7

By:

Zaidi, A.;
Lahmar, S.;
Lakhdar, Z. Ben;
Rosmus, P.;
Hochlaf, M.

Publication type:

Article

Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 318, doi. 10.1007/s00214-005-0680-x

By:

Straka, Michal;
Kaupp, Martin;
Roduner, Emil

Publication type:

Article

Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, Vol 114, Issue 4/5

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.

Multi-level vibrational SCF calculations and FTIR measurements on furazan.

Method of increments for excitations in correlated electron systems.

A new proposal for the reason of magic numbers in alkali cation microhydration clusters.

Vibrational spectrum of BiH<sub>3</sub>: Six-dimensional variational calculations on high-level ab initio potential energy surfaces.

On the application of the incremental scheme to ionic solids: test of different embeddings.

Ab initio study of the O<sub>2</sub> binding in dicopper complexes.

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.

Hermann Stoll.

Implicit infinite lattice summations for real space ab initio correlation methods.

Improved relativistic energy-consistent pseudopotentials for 3d-transition metals.

Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids.

A short-range correlation energy density functional with multi-determinantal reference.

Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms.

Theoretical study of the C<sub>3</sub>S molecule.

Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals.