F. Jorge

发表

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies

L. C. Gonçalves, F. E. Jorge, S. G. Andrade, 2008 .

Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations

F. E. Jorge, F. Jorge, P. D. Oliveira, 2008 .

Some considerations about Gaussian basis sets for electric property calculations

F. E. Jorge, F. Jorge, Priscilla Mendes Arruda, 2009 .

Basis set convergence of electric properties in HF and DFT calculations of nucleic acid bases

C. T. Campos, F. E. Jorge, F. Jorge, 2009 .

Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides

C. T. Campos, F. E. Jorge, F. Jorge, 2019, Journal of Molecular Modeling.

All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations

F. E. Jorge, F. Jorge, L. Martins, 2016 .

Some considerations about Dirac–Fock calculations

F. E. Jorge, P. R. Librelon, F. Jorge, 2001 .

Highly accurate relativistic gaussian basis sets for closed-shell atoms from He through to No

F. E. Jorge, P. R. Librelon, F. Jorge, 2000 .

A segmented contraction methodology for Gaussian basis sets to be used in Dirac–Fock atomic and molecular calculations

F. E. Jorge, F. Jorge, A. B. Silva, 1998 .

The generator coordinate Dirac-Fock method applied to helium-like atomic species

F. E. Jorge, F. Jorge, A. B. Silva, 1997 .

An improved generator coordinate Hartree–Fock method applied to the choice of contracted Gaussian basis sets for first‐row diatomic molecules

F. E. Jorge, J. C. Pinheiro, F. Jorge, 2000 .

All-electron triple zeta basis sets for ZORA calculations: Application in studies of atoms and molecules

F. E. Jorge, F. Jorge, A. C. Neto, 2021 .

A generator coordinate version of the closed‐shell Dirac–Fock equations

F. E. Jorge, F. Jorge, A. B. Silva, 1996 .

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

F. Jorge, J. R. D. C. Venâncio, José R da Costa Venâncio, 2018, Chinese Physics B.

Dipole (hyper)polarizabilities of neutral silver clusters

F. E. Jorge, F. Jorge, L. G. M. de Macedo, 2016 .

All-electron triple zeta basis sets for the actinides

C. T. Campos, F. E. Jorge, F. Jorge, 2018, Computational and Theoretical Chemistry.

Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

F. Jorge, P. Fantin, P. S. Sagrillo, 2007 .

Hybridization in valence bond theory: The water molecule

F. E. Jorge, R. Mcweeny, F. Jorge, 1988 .

Gaussian basis sets of 5 zeta valence quality for correlated wave functions

F. E. Jorge, F. Jorge, P. S. Sagrillo, 2006 .

Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms

F. E. Jorge, F. Jorge, A. C. Neto, 2005 .

Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties

F. E. Jorge, S. F. Machado, F. Jorge, 2009 .

Improved generator coordinate Hartree–Fock method: application to first-row atoms

F. E. Jorge, F. Jorge, E. D. Castro, 1999 .

Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties

C. T. Campos, F. E. Jorge, R. C. Berrêdo, 2013 .

All-electron segmented contraction basis sets of triple zeta valence quality for the fifth-row elements

F. E. Jorge, S. F. Machado, F. Jorge, 2015 .

Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability

F. E. Jorge, F. Jorge, A. C. Neto, 2007 .

About counterintuitive orbital mixing and bond populations

F. E. Jorge, F. Jorge, M. Giambiagi, 1983, Theoretica chimica acta.

HF and MP2 calculations on CN−, N2, AlF, SiO, PN, SC, ClB, and P2 using correlated molecular wave functions

F. E. Jorge, F. Jorge, E. P. Muniz, 2006 .

Contraction of Gaussian basis sets for second-row diatomic molecules

F. E. Jorge, J. C. Pinheiro, F. Jorge, 1999 .

Basis set convergence on optical rotation DFT calculations

C. T. Campos, F. E. Jorge, F. Jorge, 2010 .

Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets.

F. E. Jorge, F. Jorge, A. C. Neto, 2007, Chirality.

CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS: HF, MP2 AND DFT CALCULATIONS ON SECOND-ROW DIATOMIC HYDRIDES

F. Jorge, E. P. Muniz, L. M. Bernardo, 2006 .

All-electron Gaussian basis sets of double zeta quality for the actinides.

F. E. Jorge, F. Jorge, I. B. Ferreira, 2016, The Journal of chemical physics.

Gaussian basis sets for low-lying excited states of neutral atoms with 2 ≤ Z ≤ 36

F. E. Jorge, M. T. Barreto, F. Jorge, 2004 .

Gaussian basis sets for the atoms from K through Xe

F. E. Jorge, F. Jorge, E. D. Castro, 2001 .

Gaussian basis sets for first‐, third‐, and fourth‐row positive and negative ions

F. E. Jorge, F. Jorge, E. D. Castro, 2001 .

Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

F. E. Jorge, F. Jorge, E. D. Castro, 2001 .

Calculations of Optical Rotation from Density Functional Theory

F. Jorge, A. C. Neto, 2007 .

Accurate Gaussian basis sets for the ground state of the CS molecule

M. T. Barreto, F. Jorge, E. P. Muniz, 2005 .

On the origin of optical activity in tris-diamine complexes of Co(III) and Rh(III): a simple model based on time-dependent density function theory.

J. Autschbach, T. Ziegler, F. Jorge, 2005, Journal of the American Chemical Society.

All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties

C. T. Campos, F. E. Jorge, F. Jorge, 2020, Journal of Molecular Modeling.

All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II) anticancer drugs

F. E. Jorge, R. C. Berrêdo, F. Jorge, 2010 .

Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties

F. E. Jorge, F. Jorge, P. D. Oliveira, 2010 .