Works matching AU Haiduke, Roberto L. A.

Results: 12

Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1970, doi. 10.1002/jcc.20500

By:

Haiduke, Roberto L. A.;
da Silva, Albérico B. F.

Publication type:

Article

Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 61, doi. 10.1002/jcc.20321

By:

Haiduke, Roberto L. A.;
Da Silva, Albérico B. F.

Publication type:

Article

An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 932, doi. 10.1002/jcc.20223

By:

Haiduke, Roberto L. A.;
De Macedo, Luiz G. M.;
Da Silva, Albérico B. F.

Publication type:

Article

A polynomial version of the generator coordinate Dirac-Fock method.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1904, doi. 10.1002/jcc.20115

By:

Haiduke, Roberto L. A.;
De Macedo, Luiz G. M.;
Barbosa, Rugles C.;
Da Silva, Albérico B. F.

Publication type:

Article

Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H<sub>2</sub> rich environment.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05207-7

By:

Vichietti, Rafael M.;
Spada, Rene F. K.;
Machado, Francisco B. C.;
Haiduke, Roberto L. A.

Publication type:

Article

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2813-z

By:

Celeste, Ricardo;
Maringolo, Milena P.;
Comar Jr., Moacyr;
Viana, Rommel B.;
Guimarães, Amanda R.;
Haiduke, Roberto L. A.;
da Silva, Albérico B. F.

Publication type:

Article

Relativistic effects on inversion barriers of pyramidal group 15 hydrides.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25585

By:

Santiago, Régis T.;
Haiduke, Roberto L. A.

Publication type:

Article

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3198, doi. 10.1002/qua.24135

By:

Terrabuio, Luiz Alberto;
Haiduke, Roberto L. A.

Publication type:

Article

An atomic charge study of highly ionic diatomic molecular systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1729, doi. 10.1002/qua.22296

By:

Nakazato, Daniel T. I.;
De Sá, Eduardo L.;
Haiduke, Roberto L. A.

Publication type:

Article

Electrostatic properties of small molecules by means of atomic multipoles from the quantum theory of atoms in molecules.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2417, doi. 10.1002/qua.21766

By:

Rodrigues, Eduardo F. F.;
de Sá, Eduardo L.;
Haiduke, Roberto L. A.

Publication type:

Article

Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2790, doi. 10.1002/qua.21076

By:

De Macedo, Luiz Guilherme M.;
Haiduke, Roberto L. A.;
Comar, Moacyr;
Da Silva, Albérico B. F.

Publication type:

Article

Determination of molecular properties for moscovium halides (McF and McCl).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2573-4

By:

Santiago, Régis T.;
Haiduke, Roberto L. A.

Publication type:

Article