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1

Analyse de la Fonction Hartree-Fock Semi-Projetée. Problème des Solutions Multiples

Yves Gabriel Smeyers, Gerardo Delgado-Barrio

Journal:

Bulletin des Sociétés Chimiques Belges

Year:

1976

File:

PDF, 199 KB

1976

2

Extended Hartree–Fock calculations for the helium ground state

Roland Lefebvre, Yves G. Smeyers

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

english

File:

PDF, 830 KB

english, 1967

3

A structural and pharmacological study of alkaloids of Vinca Minor

Yves G. Smeyers, Nadine J. Smeyers, Juan J. Randez, A. Hernandez-Laguna, E. Galvez-Ruano

Journal:

Molecular Engineering

Year:

1991

Language:

english

File:

PDF, 466 KB

english, 1991

4

[Advances in Quantum Chemistry] Advances in Quantum Chemistry Volume 24 Volume 24 || Introduction to Group Theory for Non-Rigid Molecules

Smeyers, Yves G.

Year:

1992

Language:

english

File:

PDF, 3.22 MB

english, 1992

5

A study of the molecular orbital localization into an extended Hartree—Fock approach: Application to the BeH2 ground state

Yves G. Smeyers, A. González-Guerra, J. Martín-González, P. Fernández-Serra

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 831 KB

english, 1996

6

Half-projected Hartree–Fock calculations for the spectroscopic parameters, frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide

Prasanta K. Mukherjee, M. Luisa Senent, Yves G. Smeyers

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 158 KB

english, 1999

7

Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction

F. J. Meléndez, B. Gallego-Luxan, Jean Demaison, Yves G. Smeyers

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 190 KB

english, 2000

8

Character tables and symmetry eigenvectors for two C3v rotor molecular systems

Yves G. Smeyers, A. Niño

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 675 KB

english, 1987

9

A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H2-receptor agonists

Gustavo A. Arteca, Alfonso Hernández-Laguna, Juan J. Rández, Yves G. Smeyers, Paul G. Mezey

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 1.16 MB

english, 1991

10

Quantum mechanical calculations useful for determining the mechanism of action of fosfomycin

Yves G. Smeyers, A. Hernandez-Laguna, C. Von Carstenn-Lichterfelde

Journal:

Journal of Pharmaceutical Sciences

Year:

1983

Language:

english

File:

PDF, 444 KB

english, 1983

11

Self-consistent field-molecular orbital (SCF-MO) calculations and nuclear magnetic resonance measurements for fosfomycin and related compounds

Yves G. Smeyers, A. Hernandez Laguna, F. J. Romero-Sanchez, M. Fernandez-Ibanez, E. Galvez-Ruano, S. Arias-Perez

Journal:

Journal of Pharmaceutical Sciences

Year:

1987

Language:

english

File:

PDF, 411 KB

english, 1987

12

Quantum mechanical study and nuclear magnetic resonance measurements of some α-arylcarboxyalkyl acids as anti-inflammatory agents

Yves G. Smeyers, A. Hernandez-Laguna, C. Munoz-Caro, J. Aguilera, E. Galvez-Ruano, M. S. Arias-Perez

Journal:

Journal of Pharmaceutical Sciences

Year:

1989

Language:

english

File:

PDF, 393 KB

english, 1989

13

Ab InitioDetermination of the Torsional and Wagging FIR Spectrum of Methylamine

Yves G. Smeyers, Maria Villa, M.Luisa Senent

Journal:

Journal of Molecular Spectroscopy

Year:

1996

Language:

english

File:

PDF, 205 KB

english, 1996

14

On the dilemma of potential energy calculations with geometry optimization for spectroscopic purposes

Yves G. Smeyers, Maria Villa

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 282 KB

english, 1995

15

Comparative CNDO/2 study of the molecular determinants for H2-receptor agonist activity in histamine and betazole agonist activity in histamine and betazole

Yves G Smeyers, Camelia Muñoz-Caro

Journal:

European Journal of Medicinal Chemistry

Year:

1989

Language:

english

File:

PDF, 249 KB

english, 1989

16

The effects of the CO wagging coordinate relaxation on the far-infrared torsional spectrum of acetone

F.J. Meléndez, M. Luisa Senent, Yves G. Smeyers

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 258 KB

english, 1997

17

Preface

Yves G Smeyers, Jean P Malrieu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 30 KB

english, 2003

18

Quantum mechanical and QSAR study of some α-arylpropionic acids as anti-inflammatory agents

Yves G. Smeyers, Laila Bouniam, Nadine J. Smeyers, Aziz Ezzamarty, Alfonso Hernandez-Laguna, Claro I. Sainz-Diaz

Journal:

European Journal of Medicinal Chemistry

Year:

1998

Language:

english

File:

PDF, 902 KB

english, 1998

19

Preface: XI Brazilian Symposium on Theoretical Chemistry, 18–21 November 2001, Hotel Glória, Caxambu, Minas Gerais, Brazil

Yves G. Smeyers, Wagner B. De Almeida

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 48 KB

english, 2003

20

Half-Projected and Projected Hartree-Fock Calculations for Singlet Ground States. i. four-Electron Atomic Systems

Yves G. Smeyers, L. Doreste-Suarez

Journal:

International Journal of Quantum Chemistry

Year:

1973

Language:

english

File:

PDF, 552 KB

english, 1973

21

Half-projected and projected Hartree-Fock calculations for singlet ground states. II. Lithium hydride

Yves G. Smeyers, G. Delgado-Barrio

Journal:

International Journal of Quantum Chemistry

Year:

1974

Language:

english

File:

PDF, 536 KB

english, 1974

22

Analysis of the half-projected Hartree–Fock function: Density matrix, natural orbitals, and configuration interaction equivalence

Yves. G. Smeyers, G. Delgado-Barrio

Journal:

International Journal of Quantum Chemistry

Year:

1976

Language:

english

File:

PDF, 552 KB

english, 1976

23

Half-projected Hartree–Fock model for computing potential-energy surfaces

Yves G. Smeyers, Angel M. BruceñNta

Journal:

International Journal of Quantum Chemistry

Year:

1978

Language:

english

File:

PDF, 372 KB

english, 1978

24

Internal dynamics of nonrigid molecules. I. Application to acetone

Yves G. Smeyers, M. Nieves Bellido

Journal:

International Journal of Quantum Chemistry

Year:

1981

Language:

english

File:

PDF, 614 KB

english, 1981

25

Potential energy surface determinations for nonrigid molecules: Application to acetone

Yves G. Smeyers, M. Nieves Bellido

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 504 KB

english, 1983

26

ETO multicenter molecular integrals. Edited by Charles A. Weatherford and Herbert W. Jones, D. Reidel P., Dordrecht, Holland, 1982. ISBN 90-277-1488-6

Yves G. Smeyers

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 77 KB

english, 1984

27

Classical and quantum mechanical calculations of conformational probability density distributions. Two-rotor molecules

Yves G. Smeyers, A. Hernández-Laguna

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 460 KB

english, 1986

28

The omega function for the lithium atom

Yves G. Smeyers, G. Delgado-Barrio, L. Doreste-Suárez, J. M. Martin-González

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 352 KB

english, 1986

29

Dynamical and spectroscopic studies of nonrigid molecules: Application to the thioacetone electronic ground state

Yves G. Smeyers, M. Luisa Senent, David C. Moule

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 316 KB

english, 1990

30

Spectres et étude conformationnelle des dérivés méthyles de l'acide benzoïque

Yves G. Smeyers, Carlos Sieiro

Journal:

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

Year:

1973

File:

PDF, 382 KB

1973

31

Ab initiostudy of the methyl internal rotation and aldehyde hydrogen wagging of thioacetaldehyde in the X1A′ and a3A″ states

Yves G. Smeyers, A. Niño, M. N. Bellido

Journal:

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

Year:

1988

Language:

english

File:

PDF, 435 KB

english, 1988

32

About evaluation of many-center molecular integrals

Yves G. Smeyers

Journal:

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

Year:

1966

Language:

english

File:

PDF, 445 KB

english, 1966

33

Potential energy calculations for the double internal rotation in acetone and dimethylamine

Yves G. Smeyers, Antonio Huertas-Cabrera, Sandor Suhai

Journal:

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

Year:

1983

Language:

english

File:

PDF, 444 KB

english, 1983

34

The non-rigid group for wagging and torsion modes in methvlamine

Yves G. Smeyers, Maria Villa, Elba Ortiz

Journal:

Journal of Mathematical Chemistry

Year:

1995

Language:

english

File:

PDF, 486 KB

english, 1995

35

Comparative structural study of histamine and its 4-substituted derivatives

Yves G. Smeyers, A. Hernández-Laguna, J.J. Rández, F.J. Rández

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 690 KB

english, 1990

36

A proposed topography for the histamine H2-receptor from structural AM1 calculations

Fulvia M.L.G. Stamato, Elson Longo, Marco A. Perez, Marcio A.P. Guimaraes Jr., Yves G. Smeyers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 634 KB

english, 1992

37

Editorial

Yves G. Smeyers, Fernando R. Ornellas, W.J. Orville-Thomas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 75 KB

english, 1993

38

Exploring the potential energy hypersurfaces for the triple symmetric inversion in 3-azabicyclo[3.3.1]nonan-9-one and its N-methyl derivative

Yves G. Smeyers, A. Hernandez-Laguna, Nadine J. Smeyers, M.S. Arias-Perez, M.J. Fernandez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 561 KB

english, 1993

39

A comparative analysis of the internal rotation in acetone and trans-dimethylglyoxal: Application to the fundamental frequencies and torsional modes

Yves G. Smeyers, M.Luisa Senent, F.Y.Javier Peñalver, David C. Moule

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 794 KB

english, 1993

40

Preface

Yves G. Smeyers, Luiz C. Gomide Freitas, W.J. Orville-Thomas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 63 KB

english, 1995

41

The simplex method for geometry optimization in half-projected Hartree-Fock calculations of excited states

M.Belén Ruiz, Peter Otto, Yves G. Smeyers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.27 MB

english, 1996

42

Preface

Yves G. Smeyers, M.A. Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 28 KB

english, 2002

43

Editorial

Yves Gabriel Smeyers, Alejandro Toro-Labbé

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 92 KB

english, 1997

44

The half projected Hartree-Fock function for determining singlet excited states. Application to cyclobutanone and 3-cyclopenten-1-one

Yves G. Smeyers, M.Belén Ruiz, Peter P. Otto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 621 KB

english, 1997

45

Electronic structure and conformational properties of (carboxy-alkenyl)-phosphonic acids

C.Ignacio Sainz-Díaz, A. Hernández-Laguna, Yves G. Smeyers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.01 MB

english, 1997

46

Preface

Yves G. Smeyers, Roy E. Bruns

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 58 KB

english, 1997

47

Preface

Yves Gabriel Smeyers, Alfonso Hernández-Laguna

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 81 KB

english, 1998

48

Preface

Yves G Smeyers, Sylvio Canuto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 30 KB

english, 1999

49

Potential energy surface determination for non rigid molecules. Two-rotor molecules

Yves G. Smeyers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1984

Language:

english

File:

PDF, 844 KB

english, 1984

50

Theoretical study of some H2-receptor agonists of histamine. The H2-essential conformation of histamine

Yves G. Smeyers, F.J. Romero-Sánchez, A. Hernández-Laguna

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1985

Language:

english

File:

PDF, 677 KB

english, 1985