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1

Differences between ab initio and density functional electron densities

Ester Ortiz-Henarejos, Emilio San-Fabián

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 214 KB

english, 1997

2

A simple, reliable and efficient scheme for automatic numerical integration

JoséM. Pérez-Jordá, Emilio San-Fabián, Federico Moscardó

Journal:

Computer Physics Communications

Year:

1992

Language:

english

File:

PDF, 888 KB

english, 1992

3

Dynamical analysis of correlated wavefunctions

Federico Moscardó, Emilio San-Fabián

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 455 KB

english, 1986

4

Estimation of minima in 1A1 states of the ozone molecule

Federico Moscardó, Ramón Andarias, Emilio San-Fabián

Journal:

International Journal of Quantum Chemistry

Year:

1988

Language:

english

File:

PDF, 486 KB

english, 1988

5

A density functional for the correlation energy, deduced in the framework of the correlation factor approach

Federico Moscardó, Emilio San-Fabián

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 446 KB

english, 1991

6

Relative stability of the2A1gand2Egstates of the C2H6+ion

Federico Moscardó, Miguel Paniagua, Emilio San-Fabián

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 258 KB

english, 1979

7

Theoretical study of the ethane ionization spectra within the correlation hole model

Federico Moscardó, Miguel Paniagua, Emilio San-Fabián

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 286 KB

english, 1979

8

On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms

Emilio San-Fabián, José Pérez-Jordá, Federico Moscardó

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1990

Language:

english

File:

PDF, 258 KB

english, 1990

9

Theoretical study of the ethane ionization spectra within the correlation hole model

Federico Moscardó, Miguel Paniagua, Emilio San-Fabián

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 286 KB

english, 1979

10

The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy

Federico Moscardó, Emilio San-Fabián, Luis Pastor-Abia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 180 KB

english, 2006

11

A simple, efficient and more reliable scheme for automatic numerical integration

JoséM. Pérez-Jordá, Emilio San-Fabián

Journal:

Computer Physics Communications

Year:

1993

Language:

english

File:

PDF, 809 KB

english, 1993

12

Two-configuration potential energy surface for the Ca + HF → CaF + H reaction

Miguel Paniagua, Emilio San-Fabian

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 822 KB

english, 1987

13

Results of the correlation energy functionals versus the wavefunction type

Emilio San-Fabián, Federico Moscardó, José María Pérez-Jordá, Alfredo Aguado, Miguel Paniagua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 597 KB

english, 1992

14

Theoretical insights on electron donor–acceptor interactions involving carbon dioxide

San-Fabián, Emilio, Ingrosso, Francesca, Lambert, Alexandrine, Bernal-Uruchurtu, Margarita I., Ruiz-López, Manuel F.

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 954 KB

english, 2014

15

Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals

Moscardó, Federico, Muñoz-Fraile, Francisco, Pérez-Jiménez, Angel J., Pérez-Jordá, José M., San-Fabián, Emilio

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 50 KB

english, 1998

16

Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions

San-Fabián, Emilio, Moscardó, Federico

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 561 KB

english, 2014

17

Density-functional formalism and the two-body problem

Moscardó, Federico, San-Fabián, Emilio

Journal:

Physical Review A

Year:

1991

Language:

english

File:

PDF, 191 KB

english, 1991

18

Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals

Pérez-Jordá, José M., San-Fabián, Emilio, Moscardó, Federico

Journal:

Physical Review A

Year:

1992

Language:

english

File:

PDF, 567 KB

english, 1992

19

STRATEGIC BEHAVIOR AND INFORMATION TRANSMISSION IN A STYLIZED (SO-CALLED CHINOS ) GUESSING GAME

PASTOR-ABIA, LUIS, PÉREZ-JORDÁ, JOSÉ M., SAN-FABIÁN, EMILIO, LOUIS, ENRIQUE, VEGA-REDONDO, FERNANDO

Journal:

Advances in Complex Systems

Year:

2001

Language:

english

File:

PDF, 304 KB

english, 2001

20

Intra- and Intermolecular Dispersion Interactions in [ n ]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

Climent-Medina, José-Vicente, Pérez-Jiménez, Ángel-José, Moral, Mónica, San-Fabián, Emilio, Sancho-García, Juan-Carlos

Journal:

Year:

2015

Language:

english

File:

PDF, 851 KB

english, 2015

21

Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?

Louis, Enrique, San-Fabián, Emilio, Díaz-García, María A., Chiappe, Guillermo, Vergés, José A.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 622 KB

english, 2017

22

Competition for water between protein (fromHaloferax mediterranei) and cations\(\hbox {Na}^+\)and\(\hbox {K}^+\): a quantum approach to problem

Juan Ferrer,Emilio San-Fabián

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 678 KB

english, 2016

23

Hyperfine-structure interactions: preliminary results

San-Fabian, Emilio, Fraga, Serafin

Journal:

Canadian Journal of Physics

Year:

1988

Language:

english

File:

PDF, 161 KB

english, 1988

24

Transport and Optical Gaps in Amorphous Organic Molecular Materials

San-Fabián, Emilio, Louis, Enrique, Díaz-García, María, Chiappe, Guillermo, Vergés, José

Journal:

Year:

2019

File:

PDF, 2.20 MB

2019

25

Transport and Optical Gaps in Amorphous Organic Molecular Materials

San-Fabián, Emilio, Louis, Enrique, Díaz-García, María, Chiappe, Guillermo, Vergés, José

Journal:

Year:

2019

Language:

english

File:

PDF, 2.20 MB

english, 2019

26

Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties

Quílez-Bermejo, Javier, Ghisolfi, Alessio, Grau-Marín, Daniel, San-Fabián, Emilio, Morallón, Emilia, Cazorla-Amorós, Diego

Journal:

European Polymer Journal

Year:

2019

Language:

english

File:

PDF, 1.48 MB

english, 2019

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