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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 study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N2

E. San-Fabián, L. Pastor-Abia

Journal:

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

Year:

2003

Language:

english

File:

PDF, 341 KB

english, 2003

3

Computer modelling of protein structures

S. Fraga, R.S. Hodges, J.M.R. Parker, E. San-Fabian, A.Vivier Bunge

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 207 KB

english, 1988

4

Possibility of finding reliable solid-state tight-binding parameters for the Si - N bond through quantum-chemistry calculations

San-Fabián, E., Louis, E., Martín-Moreno, L., Vergés, J. A.

Journal:

Physical Review B

Year:

1989

Language:

english

File:

PDF, 683 KB

english, 1989

5

Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi level

Louis, E., San-Fabián, E., Chiappe, G., Vergés, J.A.

Journal:

Year:

2019

Language:

english

File:

PDF, 1.31 MB

english, 2019

6

Cortinarius section Thaumasti in South American Nothofagaceae forests

Liimatainen, Kare, Niskanen, Tuula, San-Fabian, Beatriz, Mujic, Alija B., Peintner, Ursula, Dresch, Philipp, Furci, Giuliana, Nouhra, Eduardo, Matheny, P. Brandon, Smith, Matthew E.

Journal:

Year:

2020

File:

PDF, 3.15 MB

2020

7

Effect of the substituents on the conformational behavior of five-membered rings: Application to the cis- and trans-2,5-dimethoxytetrahydrofuran

Ernesto Diez, Jesús Palma, Jesús San-Fabián, Joaquin Guilleme, Angel L. Esteban, Maria P. Galache

Journal:

Journal of Computational Chemistry

Year:

1988

Language:

english

File:

PDF, 991 KB

english, 1988

8

Prediction of the secondary structure and functional sites of major histocompatibility complex molecules

S. Fraga, E. San-Fabian, S. Thornton, Bhagirath Singh

Journal:

Journal of Molecular Recognition

Year:

1990

Language:

english

File:

PDF, 936 KB

english, 1990

9

Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations

Jesús San-Fabián, Joaquín Guilleme, Ernesto Díez, Paolo Lazzeretti, Massimo Malagoli, Riccardo Zanasi

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 608 KB

english, 1993

10

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

11

Magnetism in hydro- and dehydrogenated benzene

J. A. Vergés, E. San-Fabián, L. Pastor-Abia, G. Chiappe, E. Louis

Journal:

physica status solidi (c)

Year:

2009

Language:

english

File:

PDF, 226 KB

english, 2009

12

DFT calculations of correlation energies for excited electronic states using MCSCF wave functions

E. San-Fabián, L. Pastor-Abia

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 104 KB

english, 2003

13

Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts

Y. García, E. San-fabián, E. Louis, J. A. Vergés

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 211 KB

english, 2008

14

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

15

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

16

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

17

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

18

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

19

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

20

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

21

Correlation factor approach to the correlation energy functional

L. Pastor-Abia, A. Pérez-Jiménez, J. M. Pérez-Jordá, J. C. Sancho-García, E. San-Fabián, F. Moscardó

Journal:

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

Year:

2004

Language:

english

File:

PDF, 390 KB

english, 2004

22

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

23

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

24

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

25

On the existence of a spin-polarized state in the n-periacene molecules

F. Moscardó, E. San-Fabián

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 481 KB

english, 2009

26

PPP Hamiltonian for polar polycyclic aromatic hydrocarbons

E. San-Fabián, A. Guijarro, J. A. Vergés, G. Chiappe, E. Louis

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2011

Language:

english

File:

PDF, 398 KB

english, 2011

27

On the actual nature of the anti-ferromagnetism shown by unrestricted calculations on conjugated hydrocarbon rings

E. San-Fabián, F. Moscardó

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2011

Language:

english

File:

PDF, 587 KB

english, 2011

28

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

29

Mono and multiconfigurational wave functions with DFT correlation energy: the case of fluorine

L.P Abia, J.M Pérez-Jordá, E San-Fabián

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 128 KB

english, 2000

30

Theoretical study of the stability of species ABH3(ALi…Ne)

M.L. Forcada, F. Moscardó, E. San-Fabián

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 232 KB

english, 1988

31

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

32

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

33

Vicinal proton-proton coupling constants

Guilleme, Joaquín, San-Fabián, Jesús, Díez, Ernesto, Bermejo, Francisco, Esteban, Angel

Journal:

Molecular Physics

Year:

1989

Language:

english

File:

PDF, 1.19 MB

english, 1989

34

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

35

Role of potassium orbitals in the metallic behavior of

Chiappe, G., Louis, E., Guijarro, A., San-Fabián, E., Vergés, J. A.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 3.79 MB

english, 2014

36

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

37

Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules

Chiappe, G., Louis, E., Guijarro, A., San-Fabián, E., Vergés, J. A.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

38

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

39

Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

Vergés, J. A., de Andres, P. L., San-Fabián, E., Chiappe, G., Louis, E., Guijarro, A.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 518 KB

english, 2012

40

clusters ( x =2,4)

Louis, E., Moscardó, F., San-Fabián, E., Pérez-Jordá, J. M.

Journal:

Physical Review B

Year:

1990

Language:

english

File:

PDF, 218 KB

english, 1990

41

Vicinal proton-proton coupling constants

Díez, Ernesto, San-Fabián, Jesús, Guilleme, Joaquín, Altona, Cornelis, Donders, Lambertus

Journal:

Molecular Physics

Year:

1989

Language:

english

File:

PDF, 943 KB

english, 1989

42

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

43

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

44

Relationships between Torsional Angles and Ring-Puckering Coordinates. 5. Application to Six-Membered Rings

Esteban, Angel L., Ruiz, Enrique, Diez, Ernesto, San-Fabian, Jesus

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 754 KB

english, 1994

45

Vicinal proton-proton coupling constants

San-Fabián, Jesús, Guilleme, Joaquín, Díez, Ernesto, Lazzeretti, Paolo, Malagoli, Massimo, Zanasi, Riccardo, Esteban, Angel L., Mora, Francisco

Journal:

Molecular Physics

Year:

1994

Language:

english

File:

PDF, 868 KB

english, 1994

46

Can model Hamiltonians describe the electron–electron interaction in π -conjugated systems?: PAH and graphene

Chiappe, G, Louis, E, San-Fabián, E, Vergés, J A

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 2.63 MB

english, 2015

47

Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic Nanorings

Moral, M., Pérez-Guardiola, A., San-Fabián, E., Pérez-Jiménez, A. J., Sancho-García, J. C.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 3.23 MB

english, 2016

48

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

49

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

50

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