A polynomial version of the generator coordinate Dirac-Fock method. - Roberto L. A. Haiduke; Luiz G. M. de Macedo; Rugles C. Barbosa; Albérico B. F. da Silva (J. Comput. Chem., 2004)

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. - Roberto L. A. Haiduke; Luiz G. M. de Macedo; Albérico B. F. da Silva (J. Comput. Chem., 2005)

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. - Roberto L. A. Haiduke; Albérico B. F. da Silva (J. Comput. Chem., 2006)

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. - Roberto L. A. Haiduke; Albérico B. F. da Silva (J. Comput. Chem., 2006)

Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models. - Tiago Quevedo Teodoro; Roberto Luiz Andrade Haiduke (J. Comput. Chem., 2013)

New density functional parameterizations to accurate calculations of electric field gradient variations among compounds. - Régis Tadeu Santiago; Roberto Luiz Andrade Haiduke (J. Comput. Chem., 2015)

How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes? - Renato Pereira Orenha; Régis Tadeu Santiago; Roberto Luiz Andrade Haiduke; Sérgio Emanuel Galembeck (J. Comput. Chem., 2017)

Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge-charge flux-dipole flux model. - Natieli Alves da Silva; Roberto Luiz Andrade Haiduke (J. Comput. Chem., 2019)

Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon. - Eriosvaldo Florentino Gusmão; Roberto Luiz Andrade Haiduke (J. Comput. Chem., 2022)

The performance of exchange - correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. - Gabriel Kossaka Macedo; Roberto Luiz Andrade Haiduke (J. Comput. Chem., 2022)

Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. - Eriosvaldo Florentino Gusmão; Roberto Luiz Andrade Haiduke (J. Comput. Chem., 2023)