Bibliographie

1

B. SILVI, F. FROMENT, J. CORSET & J. P. PERCHARD.
Conformational study of allyl fluoride, allyl alcohol and allyl amine through the matrix isolation technique..
Chem. Phys. Lett., 18, 561-562 (1973).

2

B. SILVI, P. LABARBE & J. P. PERCHARD.
Spectres de vibration et coordonnées normales de quatre espèces isotopiques de propène..
Spectrochim. Acta,, 29A, 263-276 (1973).

3

B. SILVI & C. SOURISSEAU.
Spectres de vibration et coordonnées normales de trois espèces isotopiques de chlorure d'allyle..
Spectrochim. Acta,, 31A, 565-580 (1975).

4

B. SILVI & C. SOURISSEAU.
Influence du substituant sur les champs de force de quelques dérivés allyliques: le bromure, l'iodure et le cyanure d'allyle..
J. Chim. Phys., 73, 101-108 (1976).

5

B. SILVI & J. P. PERCHARD.
Spectres de vibration et coordonnées normales de quatre espèces isotopiques d'alcool allylique..
Spectrochim. Acta,, 32A, 11-22 (1976).

6

B. SILVI & J. P. PERCHARD.
Spectres de vibration et coordonnées normales de cinq espèces isotopiques d'allylamine..
Spectrochim. Acta,, 32A, 23-47 (1976).

7

A. SCHRIVER, B. SILVI, D. MAILLARD & J. P. PERCHARD.
Structure of water-hydrochloric acid complexes in argon and nitrogen matrices from infrared spectra..
J. Phys. Chem., 81, 2023-2101 (1977).

8

A. SCHRIVER, D. MAILLARD & B. SILVI.
On the behaviour of the HCl molecules in the dimer..
Chem. Phys. Lett., 54, 514-518 (1978).

9

G. R. H. LE ROUZO & B. SILVI.
An efficient method for the transformation of two electron integrals..
Computers and Chemistry, 2, 15-18 (1978).

10

H. L. ROUZO & B. SILVI.
Angular dependence of gaussian lobe orbitals. I. Analysis of standard p and d orbitals..
Int. J. Quant. Chem., XIII, 297-310 (1978).

11

H. L. ROUZO & B. SILVI.
Angular dependence of gaussian lobe orbitals. II. The set of axial gaussian lobe orbitals..
Int. J. Quant. Chem., XIII, 311-324 (1978).

12

H. L. ROUZO & B. SILVI.
Angular dependence of gaussian lobe orbitals. III. Polyhedric lobe edifices..
Int. J. Quant. Chem., XIII, 325-330 (1978).

13

B. SILVI.
Molecular force field calculations by the MINDO/3 method..
J. Chim. Phys., 76, 21-25 (1979).

14

D. MAILLARD & B. SILVI.
Convergency of some properties of electrostatically interacting molecules from accurate CI multipole function calculations..
Mol. Phys., 40, 933-947 (1980).

15

O. TAPIA & B. SILVI.
Solvent effects on the structure and electronic properties of simple molecules. A MINDO/3 SCRF-MO study..
J. Phys. Chem., 84, 2646-2652 (1981).

16

M. ALLAVENA, E. BLAISTEN-BAROJAS & B. SILVI.
LCAO MO SCF calculations of the metal-oxygen bonding in the M₂O₂ series: M = Li, Na and K..
J. Chem. Phys., 75, 787-792 (1981).

17

V. CHANDRASEKHARAN & B. SILVI.
Transition polarizabilities and Raman intensities of hydrogenic systems..
J. Phys. B,, 14, 4327-4333 (1981).

18

J. CIPRIANI & B. SILVI.
Cartesian expression of electric multipole moments..
Mol. Phys., 45, 259-272 (1982).

19

M. ALLAVENA, B. SILVI & J. CIPRIANI.
The inequivalence of the HCl molecule in (HCl)₂ : an SCF ab initio , calculation..
J. Chem. Phys., 76, 4573-4577 (1982).

20

B. SILVI & V. CHANDRASEKHARAN.
Dispersion coefficients for atoms in different states..
Mol. Phys., 48, 1053-1066 (1983).

21

J. PERCHARD, J. CIPRIANI, B. SILVI & D. MAILLARD.
Why are perturbations of HCl by N₂ and CO so different?.
J. Mol. Struct., 100, 317-339 (1983).

22

B. SILVI & N. FOURATI.
Coupled Hartree Fock method for the calculation of Cauchy moments for atomic and molecular dynamic polarizabilities..
Mol. Phys., 52, 415-430 (1984).

23

B. S. N. FOURATI & J. P. PERCHARD.
The carbon dioxide-hydrogen chloride complexes. A matrix isolation study and an ab initio , calculation of 1-1 species..
J. Chem. Phys., 81, 4737-4745 (1984).

24

B. SILVI & M. ALLAVENA.
Effect of dimerization on Raman intensities: An SCF ab initio study of (HCl)₂..
J. Raman Spectroscop., 16, 7-10 (1985).

25

V. CHANDRASEKHARAN, M. CHERGUI, B. SILVI & R. D. ETTERS.
Calculated frequency shifts of matrix isolated H₂ in solid argon..
Physica,, 131B, 267-272 (1985).

26

O. AYED, E. BERNARD & B. SILVI.
On the Mulliken approximation of multicentre integrals..
J. Mol. Struct. (Theochem),, 135, 159-168 (1986).

27

B. SILVI & M. ALLAVENA.
Properties of monomers in dimers, an analysis of dimerization effects: ab initio calculations on HCl-N₂ and HCl-CO₂ complexes..
J. Mol. Struct. (Theochem),, 135, 225-233 (1986).

28

B. SILVI, V. CHANDRASEKHARAN, M. CHERGUI & R. D. ETTERS.
Frequency shifts of vibrational and rotational states of dilute H₂, D₂ and HD impurities in solid Ar under pressure..
Phys. Rev. B., 33, 2749-2756 (1986).

29

R. D. ETTERS, B. SILVI, V. CHANDRASEKHARAN & M. CHERGUI.
Vibrational and rotational frequency shifts of dilute H₂, D₂ and HD impurities in solid Ar, Kr and Xe under pressure..
Int. J. Quant. Chem., S19, 675-686 (1986).

30

B. SILVI, O. AYED & W. B. PERSON.
Interaction between lithium and carbon monoxide. 2. A quantum chemical study of the low stoichiometry complexes..
J. Am. Chem. Soc., 108, 8148-8153 (1986).

31

V. CHANDRASEKHARAN, M. CHERGUI, B. SILVI & R. D. ETTERS.
Calculation of the spectral transition frequencies of matrix-isolated H₂, D₂ and HD impurities in solid Kr and Xe under pressure..
J. Phys. Chem., 91, 1623-1628 (1986).

32

B. SILVI & E. BERNARD.
On the determination of atom-atom potentials in silicates from quantum chemical calculations..
Chem. Geol., 62, 125-130 (1987).

33

J. ÁNGYÁN & B. SILVI.
Electrostatic interactions in three dimensional solids: Self consistent Madelung potential (SCMP) approach..
J. Chem. Phys., 86, 6957-6966 (1987).

34

R. DOVESI, C. PISANI, C. ROETTI & B. SILVI.
The electronic structure of alpha-quartz: a periodic Hartree-Fock calculation..
J. Chem. Phys., 86, 6967-6971 (1987).

35

Y. L. DUFF, R. OUILLON, V. CHANDRASEKHARAN & B. SILVI.
Low temperature Raman spectrum of xenon diatoms..
Mol. Phys., 62, 1065-1077 (1987).

36

O. AYED, L. MANCERON & B. SILVI.
Reactivity of Na and K with Carbon Monoxide in solid argon: an IR and ab initio study..
J. Phys. Chem., 92, 37-45 (1988).

37

B. SILVI, L. MANCERON, O. AYED & W. B. PERSON.
Carbon Monoxide activation by alkali atoms: I.R. and ab initio results..
J. Mol. Struct. (Theochem),, 181, 325-333 (1988).

38

B. SILVI & R. DOVESI.
Periodic Hartree-Fock calculations involving core pseudopotentials..
J. Mol. Struct. (Theochem),, 170, 19-26 (1988).

39

Y. BOUTEILLER, C. MIJOULE, M. NIZAM, J. C. BARTHELAT, J. P. DAUDEY, M. PELISSIER & B. SILVI.
Extended gaussian-type valence basis sets for calculations involving non empirical core pseudopotentials. I. PS-31 G basis for Li to Ca and Ga to Kr..
Mol. Phys., 65, 295-312 (1988).

40

C. GIRARD, C. GIRARDET & B. SILVI.
Van der Waals coefficients for molecules adsorbed on metal surfaces..
Chem. Phys., 125, 261-268 (1988).

41

M. NIZAM, Y. BOUTEILLER, B. SILVI, C. PISANI, M. CAUSÀ & R. DOVESI.
Theoretical investigation of electronic structure and some thermodynamical properties of beta-PbF₂..
J. Phys. C: Solid State Physics,, 21, 5351-5359 (1988).

42

M. E. ALIKHANI, B. SILVI, J. P. PERCHARD & V. CHANDRASEKHARAN.
Reinvestigation of the Raman spectra of dihydrogen trapped in rare gas solids. I. H₂, HD and D₂ monomeric species..
J. Chem. Phys., 90, 5221-5231 (1989).

43

B. SILVI, M. CAUSÀ, R. DOVESI & C. ROETTI.
Non empirical pseudopotentials in the HF-LCAO approach of crystalline solids. Comparison to all electron results..
Mol. Phys., 67, 891-901 (1989).

44

Y. HANNACHI & B. SILVI.
Structure and bonding of hydrogen halide complexes: an ab initio calculation of the 1:1 species..
J. Mol. Struct. (Theochem),, 200, 483-496 (1989).

45

M. E. ALIKHANI, J. P. P. L. MANCERON & B. SILVI.
Raman matrix isolation spectroscopy of hydrogen trapped in rare gases: from monomer to high aggregation states..
J. Mol. Struct., 222, 185-199 (1990).

46

J. G. ÁNGYÁN & B. SILVI.
Water molecule in different crystal surroundings: periodic Hartree-Fock and model hamiltonian calculations.
In J.-L. Rivail (ed.), Modelling of molecular structures and properties, 337-343 (Elsevier, Amsterdam, 1989).

47

B. SILVI, P. D'ARCO & M. CAUSÀ.
Periodic Pseudo-potential Hartree-Fock Study of alpha-quartz structure SiO₂ and GeO₂..
J. Chem. Phys., 93, 7225-7230 (1990).

48

B. SILVI.
Application of quantum chemistry to geochemistry and geophysics..
J. Mol. Struct. (Theochem),, 226, 129-145 (1991).

49

Y. HANNACHI, B. SILVI & Y. BOUTEILLER.
Structure and vibrational properties of water hydrogen halide complexes..
J. Chem. Phys., 94, 2915-2922 (1991).

50

B. SILVI, P. D'ARCO, V. SAUNDERS & R. DOVESI.
Periodic Hartree-Fock study of Minerals: Tetracoordinated Silica Polymorphs..
Phys. Chem. Minerals,, 17, 674-680 (1991).

51

P. D'ARCO, B. SILVI, C. ROETTI & R. ORLANDO.
Comparative study of spinel compounds: a pseudopotential periodic Hartree-Fock calculation of Mg₂SiO₄, Mg₂GeO₄, Al₂MgO₄ and Ga₂MgO₄..
J. Geophys. Res. Chem. Minerals,, 96 B4, 6107-6112 (1991).

52

Y. HANNACHI, B. SILVI, J. PERCHARD & Y. BOUTEILLER.
Ab initio study of the IR photoconversion in the water hydrogen iodide system..
Chem. Phys., 154, 23-32 (1991).

53

B. SILVI, N. FOURATI, R. NADA & C. CATLOW.
Pseudopotential Periodic Hartree-Fock study of rutile TiO₂..
J. Phys. Chem. Solids,, 52, 1005-1009 (1991).

54

B. SILVI, P. D'ARCO & M. CAUSÀ.
Ionicity in Silica.
Nature, 353, 394-395 (1991).

55

P. D'ARCO, L.-H. JOLLY & B. SILVI.
Periodic Hartree-Fock study of topochemical reactions: phase transition in CaO..
Phys. of Earth and Planet. Int., 72, 286-298 (1992).

56

B. SILVI, M. ALIKHANI, V. CHANDRASEKHARAN & R. ETTERS.
Modellization of light diatomics trapped in rare gas matrices: H₂, HD and D₂ in Ar, Kr and Xe..
J. Math. Chem., 10, 275-302 (1992).

57

B. SILVI, M. ALLAVENA, Y. HANNACHI & P. D'ARCO.
Pseudopotential periodic Hartree-Fock study of the cristobalite phases of SiO₂ and GeO₂..
J. Am. Ceram. Soc., 75, 1239-1246 (1992).

58

Y. HANNACHI, J. C. BARTHELAT, L.-H. JOLLY, B. SILVI & Y. BOUTEILLER.
Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials. II. PS-21G Basis for Li to Ca and Ga to Kr atoms.
Int. J. Quant. Chem., 42, 509-521 (1992).

59

B. SILVI, L.-H. JOLLY & P. D'ARCO.
Pseudopotential periodic Hartree-Fock study of the cristobalite to stishovite phase transition..
J. Mol. Struct. (THEOCHEM), 260, 1-9 (1992).

60

Y. HANNACHI, Y. BOUTEILLER & B. SILVI.
Ab Initio study of the structure, cooperativity and vibrational properties of the H₂O:(HF)₂ hydrogen bonded complex..
J. Chem. Phys., 97, 1991-1918 (1992).

61

P. D'ARCO, C. ROETTI, M. CAUSÀ & B. SILVI.
Periodic Hartree-Fock study of a weakly bonded layer structure : Brucite Mg(OH)₂.
Phys. Rev., B47, 3522-3529 (1993).

62

A. BOUAZIZ, B. SILVI & P. D'ARCO.
Pseudopotential periodic Hartree-Fock study of Mg₂SiO₄ polymorphs : olivine, modified spinel and spinel..
Phys. Chem. Minerals,, 20, 333-340 (1993).

63

A. FAHMI, C. MINOT, B. SILVI & M. CAUSÀ.
A Theoretical Approach of the TiO₂ Structures..
Phys. Rev. B, 47, 11717-11724 (1993).

64

J. Y. KEMPF, B. SILVI, A. DIETRICH, C. R. A. CATLOW & B. MAIGRET.
Theoretical Investigation of the Properties of Vanadium O_xides. I Pseudopotential periodic Hartree-Fock study of V₂O₅ Crystal Lattice..
Chemistry of Materials,, 5, 641-647 (1993).

65

L.-H. JOLLY, B. SILVI & P. D'ARCO.
Periodic Hartree-Fock Investigation of the Stishovite CaCl₂-like Phase Transition in Silica..
J. Chim. Phys., 90, 1887-1895 (1993).

66

B. SILVI, Z. LATAJKA & H. RATAJCZAK.
Pseudopotential Periodic Hartree-Fock Investigation of Potassium Dihydrogen Phosphate..
Ferroelectrics,, 150, 303-311 (1993).

67

L.-H. JOLLY, B. SILVI & P. D'ARCO.
Periodic Hartree-Fock study of minerals: Hexacoordinated SiO₂ and GeO₂ polymorphs..
Eur. J. Mineral., 6, 7-16 (1994).

68

B. SILVI.
On the correlation of Frequency Shifts with other Properties in Ice: a Periodic Hartree-Fock Study..
J. Mol. Struct., 325, 77-84 (1994).

69

J. BESSON, P. PRUZAN, S. KLOTZ, G. HAMEL, B. SILVI, R. NELMES, J. LOVEDAY & R. WILSON.
Variation of Interatomic Distances in Ice VIII to 10 GPa..
Phys. Rev., B49, 12540-12550 (1994).

70

B. SILVI.
Importance of Electrostatic Interactions between Nonbonded Molecules in Ice..
Phys. Rev. Lett., 73, 842-845 (1994).

71

B. SILVI & A. SAVIN.
Chemical bonds in minerals: topological analysis of the electron localization function..
Mineral. Mag., 58A, 842-843 (1994).

72

B. SILVI & A. SAVIN.
Classification of chemical bonds based on topological analysis of electron localization function..
Nature, 371, 683-686 (1994).

73

B. SILVI, A. SAVIN, J. KEMPF & H. VON SCHNERING.
Characterization of the bonding in V₂O₅ and SnF₄ from a topological analysis of the electron localization function..
Bulletin of the Polish Academy of Sciences, 42, 413-420 (1994).

74

A. P. BOROSY, B. SILVI, M. ALLAVENA & P. NORTIER.
Structure and bonding of bulk and surface theta-alumina from periodic Hartree-Fock calculations..
J. Phys. Chem., 98, 13189-13194 (1994).

75

R. LLUSAR, A. BELTRÁN, J. ANDRÉS, B. SILVI & A. SAVIN.
Pseudopotential Periodic Hartree Fock Study of K₈In₁₁ and Rb₈In₁₁ Systems..
J. Phys. Chem., 99, 12483-12487 (1995).

76

C. GATTI, B. SILVI & F. COLONNA.
Dipole Moment of the Water Molecule in the Condensed Phase : A Periodic Hartree-Fock Estimate..
Chem. Phys. Lett., 247, 135-141 (1995).

77

A. SAVIN, B. SILVI & F. COLONNA.
Topological analysis of the Electron Localization function Applied to de-localized bonds..
Can. J. Chem., 74, 1088-1096 (1996).

78

M. E. ALIKHANI, Y. BOUTEILLER & B. SILVI.
Bonding, Electronic, and Vibrational Analysis of the Al-C₂H₄ Complex Using Density Functional Theory and Topological Method (ELF).
J. Phys. Chem., 100, 16092-16097 (1996).

79

B. SILVI, A. SAVIN & F. R. WAGNER.
The Nature of Silicon-O_xygen Bonds in Silica Polymorphs.
In B. Silvi & P. D'Arco (eds.), Modelling of Minerals and Silicated Materials, vol. 15, 179-199 (Kluwer Academic Publishers, Dordrecht, 1997), topics in molecular organization and engineering edn.

80

X. KROKIDIS, S. NOURY & B. SILVI.
Characterization of Elementary Chemical Processes by Catastrophe Theory.
J. Phys. Chem. A,, 101, 7277-7282 (1997).

81

B. SILVI, A. BELTRÁN & J. ANDRÉS.
Periodic Hartree-Fock calculation of the A_1g (T_z) and E_g (T_x, T_y) phonon modes in ice VIII..
J. Mol. Struct., 436-437, 443-449 (1997).

82

B. SILVI & A. SAVIN.
Classification topologique des liaisons chimiques.
Sciences Chimiques, 63, 5-6 (1997).

83

S. NOURY, F. COLONNA, A. SAVIN & B. SILVI.
Analysis of the Delocalization in the Topological Theory of Chemical Bond..
J. Mol. Struct., 450, 59-68 (1998).

84

M. E. ALIKHANI & B. SILVI.
DFT predicted structural, vibrational, and bonding properties of XSiO and X₂SiO (X=F, Cl, or Br) molecules..
J. Comp. Chem., 19, 1205-1214 (1998).

85

Y. BOUTEILLER, C. DESFRANÇOIS, J. P. SCHERMAN, Z. LATAJKA & B. SILVI.
Calculation of electronic affinity and vertical detachment energy of the water dimer complex using Density Functional Theory..
J. Chem. Phys., 108, 7967-7972 (1998).

86

X. KROKIDIS, B. SILVI & M. E. ALIKHANI.
Topological Characterization of the Isomerization Mechanism in XNO (X=H, Cl)..
Chem. Phys. Lett., 292, 35-45 (1998).

87

X. KROKIDIS, B. SILVI, C. DEZARNAUD-DANDINE & A. SEVIN.
Coupled Use of the ELF Technique and Catastrophe Theory as a Tool for Investigating Reaction Mechanisms: A Theoretical Study of Electron Transfer in The Li + Cl₂ System..
New J. Chem., 22, 1341 (1998).

88

C. L. SECH & B. SILVI.
Study of positronium hydride with a simple wavefunction: Application to the Stark effect of PsH..
Chem. Phys., 236, 77-85 (1998).

89

X. KROKIDIS, V. GONCALVES, A. SAVIN & B. SILVI.
How the malonaldehyde bonds change during the proton transfer.
J. Phys. Chem. A, 102, 5065-5073 (1998).

90

X. KROKIDIS, R. VUILLEUMIER, D. BORGIS & B. SILVI.
A Topological Analysis of the Proton Transfer in H5O₂⁺..
Mol. Phys., 96, 265-273 (1999).

91

I. FOURRÉ, B. SILVI, P. CHAQUIN & A. SEVIN.
An ELF comparative study of ground state, triplet state, radical anion and cation in model carbonyl and imine compounds..
J. Comp. Chem., 20, 897-910 (1999).

92

L. JOUBERT, G. PICARD, B. SILVI & F. FUSTER.
Electron Localization Function View of Bonding in Selected Aluminium Fluoride Molecules..
J. Mol. Struct. (Theochem),, 463, 75-80 (1999).

93

A. BELTRÁN, J. ANDRÉS, S. NOURY & B. SILVI.
Structure and bonding of chlorine oxides and peroxides: ClO_x, ClO_x^- (x=1,4) and Cl₂O_x (x=1,8)..
J. Phys. Chem. A,, 103, 3078-3088 (1999).

94

S. BERSKI, B. SILVI, Z. LATAJKA & J. LESZCZYNSKI.
Bonding in hypohalous acids HOX (X=F, Cl, Br and I) from the topological analysis of the electron localization function (ELF)..
J. Chem. Phys., 111, 2542-2555 (1999).

95

L. JOUBERT, G. PICARD, B. SILVI & F. FUSTER.
Topological Analysis of the Localization Function. A Help for Understanding the Complex Structure of Cryolitic Melts..
J. Electrochemical Soc., 146, 2180-2183 (1999).

96

A. M. YAREMKO, D. I. OSTROVSKII, H. RATAJCKAK & B. SILVI.
Strong anharmonic effects and generation of anomalously broad bands of high frequency vibrations of molecular type crystals..
J. Mol. Struct., 482-483, 665-673 (1999).

97

B. SILVI, R. WIECZOREK, Z. LATAJKA, M. E. ALIKHANI, A. DKHISSI & Y. BOUTEILLER.
Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes..
J. Chem. Phys., 111, 6671-6678 (1999).

98

S. NOURY, X. KROKIDIS, F. FUSTER & B. SILVI.
Computational tools for the electron localization function topological analysis..
Computers and Chemistry, 23, 597-604 (1999).

99

J. BERGÈS, F. FUSTER, J.-P. JACQUOT, B. SILVI & C. HOUÉE-LEVIN.
Influence of protonation on the stability of disulfide radicals..
Nucleonika, 45, 23-29 (2000).

100

R. LLUSAR, A. BELTRÁN, J. ANDRÉS, S. NOURY & B. SILVI.
A topological analysis of electron density in depleted homopolar chemical bonds..
J. Comp. Chem., 20, 1517-1526 (1999).

101

F. FUSTER & B. SILVI.
Does Topological approach characterize the hydrogen bond ?.
Theoret. Chem. Acc., 104, 13-21 (2000).

102

A. M. YAREMKO, B. SILVI & H. R. ZELSMANN.
The Low Frequency Vibrations of Hydrogen Bonded Adipic Acid Crystals..
J. Mol. Struct, 520, 125-130 (2000).

103

F. FUSTER & B. SILVI.
Determination of protonation sites in bases from topological rules..
Chem. Phys., 252, 279-287 (2000).

104

F. FUSTER, A. SEVIN & B. SILVI.
Determination of Substitutional Sites in Heterocycles from the Topological Analysis of the Electron Localization Function (ELF)..
J. Comp. Chem., 21, 509-514 (2000).

105

F. FUSTER, A. SEVIN & B. SILVI.
Topological Analysis of the Electron Localization Function (ELF) applied to the Electrophilic Aromatic Substitution..
J. Phys. Chem. A, 104, 852-858 (2000).

106

L. JOUBERT, B. SILVI & G. PICARD.
Topological approach in the structural and bonding characterization of lanthanide trihalide molecules..
Theoret. Chem. Acc., 104, 109-115 (2000).

107

B. SILVI & C. GATTI.
Direct space representation of the metallic bond..
J. Phys. Chem. A, 104, 947-953 (2000).

108

F. FUSTER, B. SILVI, S. BERSKI & Z. LATAJKA.
Topological Aspects of Protonation and Hydrogen Bonding: The Dihydrogen Bond Case..
J. Mol. Struct., 555, 75-84 (2000).

109

R. CHOUKROUN, B. DONNADIEU, J.-S. ZHAO, P. CASSOUX, C. LEPETIT & B. SILVI.
Synthesis and characterization of [Cp₂ V( mu-nu²:nu⁴-butadyne) MCp'₂ ] heterometallic complexes (M = Ti, Zr, Cp' = C₅H₅, C₅H₄SiMe₃, C₅H₄t-Bu, C₅H₄Me). Formation mechanisms and theoretical (ELF) evidence for the existence of planar tetracoordinated carbon (ptC)..
Organometallics, 19, 1901-1911 (2000).

110

S. BERSKI, B. SILVI, J. LUNDELL, S. NOURY & Z. LATAJKA.
The Nature of Binding in HRgY Compounds (Rg = Ar, Kr, Xe; Y = F, Cl) Based on the Topological Analysis of the Electron Localization Function (ELF).
In J. Maruani, C. Minot, R. McWeeny, Y. G. Smeyers & S. Wilson (eds.), New Trends in Quantum Systems in Chemistry and Physics, vol. 7, 259-279 (Kluwer Academic Publishers, Dordrecht, 2001), progress in theoretical chemistry and physics edn.

111

M. CALATAYUD, B. SILVI, J. ANDRÉS & A. BELTRÁN.
A theoretical study on the structure, energetics and bonding of VO_x and VO_x⁺ (x=1-4) systems..
Chem. Phys. Lett., 333, 493-503 (2001).

112

M. CALATAYUD, J. ANDRÉS, A. BELTRÁN & B. SILVI.
The hierarchy of localization basins: a tool for the understanding of chemical bonding exemplified by the analysis of the VO_x and VO_x⁺ (x=1-4) systems..
Theoret. Chem. Acc., 105, 299-308 (2001).

113

S. BERSKI, Z. LATAJKA, B. SILVI & J. LUNDELL.
Electron localization function (ELF) studies of the nature of binding in neutral rare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH and HXeSH..
J. Chem. Phys., 114, 4349-4358 (2001).

114

H. CHEVREAU, F. FUSTER & B. SILVI.
La liaison chimique : mythe ou réalité? Les méthodes topologiques de description de la liaison..
L'Actualité Chimique, 15-22 (mars, 2001).

115

H. CHEVREAU, I. DE P. R. MOREIRA, B. SILVI & F. ILLAS.
Charge density analysis of triplet and broken symmetry states relevant to magnetic coupling in systems with localised spin moment..
J. Phys. Chem. A, 105, 3570-3577 (2001).

116

R. LLUSAR, A. BELTRÁN, J. ANDRÉS & B. SILVI.
Topological Analysis of Multiple Metal-Metal Bonds in Dimers of the M₂(formamidinate)₄ Type with M=Nb, Mo, Tc, Ru, Rh and Pd..
J. Phys. Chem. A, 105, 9460-9466 (2001).

117

C. FRESSIGNÉ, J. MADDALUNO, C. GIESSNER-PRETTRE & B. SILVI.
Why Are Monomeric Lithium Amides Planar?.
J. Org. Chem., 66, 6476-6479 (2001).

118

S. NOURY, B. SILVI & R. J. GILLESPIE.
Chemical Bonding in Hypervalent Molecules: Is the octet rule relevant?.
Inorg. Chem., 41, 2164-2172 (2002).

119

R. J. GILLESPIE & B. SILVI.
The octet rule and hypervalence: two misundersood concepts.
Coord. Chem. Rev., 233-234, 53-62 (2002).

120

B. SILVI.
The synaptic order: a key concept to understand multicenter bonding.
J. Mol. Struct., 614, 3-10 (2002).

121

B. SILVI, F. FUSTER, E. KRYACHKO, O. TISHCHENKO & M. T. NGUYEN.
Key Properties of Mono-Halogen Substituted Phenols: Interpretation in terms of the Electron Localization Function.
Molec. Phys., 100, 1659-1675 (2002).

122

I. FOURRÉ, B. SILVI, A. SEVIN & H. CHEVREAU.
Topological characterization of three-electron bonded radical Anion.
J. Phys. Chem. A, 106, 2561-2571 (2002).

123

P. MORI-SÁNCHEZ, J. M. RECIO, B. SILVI, C. SOUSA, A. MARTÍN PENDÁS, V. LUAÑA & F. ILLAS.
The rigorous characterization of MgO F centers as pseudoatoms..
Phys. Rev. B, 66, 075103 (2002).

124

M. E. ALIKHANI, Y. BOUTEILLER & B. SILVI.
Are the modified hybrid functional predictions reliable for the PH₃-HF hydrogen bonded system?.
Chem. Phys., 282, 159-160 (2002).

125

B. SILVI.
Book Review: Chemical Bonding and Molecular Geometry: from Lewis to Electron Densities, Ronald J. Gillespie, Paul L.A. Popelier (Eds.); Oxford University Press, Oxford, 2001.
J. Mol. Struct., 610, 277 (2002).

126

M. FELIZ, R. LLUSAR, J.  ANDRÉS, S. BERSKI & B. SILVI.
Topological analysis of the bonds in incomplete cuboidal [Mo₃S₄] clusters.
New J. Chem., 26, 844-850 (2002).

127

C. LEPETIT, B. SILVI & CHAUVIN.
ELF analysis of out-of-plane aromaticity and in-plane homoaromaticity in carbo[N]annulenes and [N]pericyclines.
J. Phys. Chem. A, 107, 464-473 (2003).

128

B. SILVI.
The Spin Pair Compositions as Local Indicators of the Nature of the Bonding.
J. Phys. Chem. A, 107, 3081-3085 (2003).

129

J. PILMÉ, B. SILVI & M. ALIKHANI.
Structure and stability of M-CO, M = first-transition-row metal: An application of density functional theory and topological approaches.
J. Phys. Chem. A, 107, 4506-4514 (2003).

130

B. SILVI, J. PILMÉ, F. FUSTER & E. M. ALIKHANI.
What can tell topological approaches on the bonding in transition metal compounds.
In N. Russo & M. Witko (eds.), Metal-Ligand interactions in molecular, nano, micro, and macro-systems in complex environments, NATO-ASI series, 241-284 (Kluwer, Dordrecht, 2003).

131

H. CHEVREAU, C. MARTINSKY, A. SEVIN, C. MINOT & B. SILVI.
The nature of the chemical bonding in the D_3h and C_2v isomers of Fe₃(CO)₁₂.
New J. Chem., 27, 1049-1053 (2003).

132

J. P. PIQUEMAL, J. MADDALUNO & C. GIESSNER-PRETTRE.
heoretical study of phenol and 2-aminophenol docking at a model of tyrosinase active site.
New J. Chem., 27, 909-913 (2003).

133

M. E. ALIKHANI & B. SILVI.
Ab initio study of (H₂O)_1,2-HCl: Accurate energetic and frequency shift of HCl.
Phys. Chem. Chem. Phys., 5, 2494-2498 (2003).

134

M. C. MICHELINI, E. SICILIA, N. RUSSO, M. E. ALIKHANI & B. SILVI.
A Topological Analysis of the Reaction of Mn⁺ (⁵S, ⁷S) with H₂O, NH₃ and CH₄ molecules.
J. Phys. Chem. A, 107, 4862-4868 (2003).

135

S. BERSKI, J. ANDRÉS, B. SILVI & L. DOMINGO.
The Joint Use of Catastrophe Theory and the Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels ? Alder Reaction between Ethylene and 1,3-butadiene.
J. Phys. Chem. A, 107, 6014-6024 (2003).

136

B. SILVI.
How topological partitions of the electron distributions reveal delocalization.
Phys. Chem. Chem. Phys., 6, 256-260 (2004).

137

J. R. B. GOMES, F. ILLAS & B. SILVI.
Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces .
Chem. Phys. Lett., 388, 132-138 (2004).

138

R. J. GILLESPIE, S. NOURY, J. PILME & B. SILVI.
An Electron Localization Function Study of the Geometry of d⁰ Molecules of the Period 4 Metals Ca to Mn.
Inorg. Chem., 43, 3248-3256 (2004).

139

J. R. B. GOMES, B. SILVI & F. ILLAS.
Onde param os electrões?.
Boletim da Sociedade Portuguesa de Quimica, 94, 41-48 (2004).

140

M. DEL CARMEN MICHELINI, N. RUSSO, M. E. ALIKHANI & B. SILVI.
Energetic and Topological Analysis of the Reaction of Mo and Mo₂ with NH₃, C₂H₂, and C₂H₄ Molecules.
J. Comp. Chem., 25, 1647-1655 (2004).

141

M. E. ALIKHANI & B. SILVI.
A topological analysis of the proton transfer in the HF- and HCl-(OH)- interactions.
J. Mol.Struct., 706, 3-6 (2004).

142

V. POLO, J. ANDRES, R. CASTILLO, S. BERSKI & B. SILVI.
Understanding the Molecular Mechanism of the 1,3-Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory.
Chem. Eur. J., 10, 5165-5172 (2004).

143

A. M. YAREMKO, H. RATAJCZAK, J. BARAN, A. J. BARNES, E. MOZDOR & B. SILVI.
Theory of profiles of hydrogen bond stretching vibrations: Fermi-Davydov resonances in hydrogen-bonded crystals.
Chem. Phys., 306, 57-70 (2004).

144

M. CHERGUI, M. M. THIERY & B. SILVI.
Venkataraman Chandrasekharan (1925-2003).
Current Science, 87, 822 (2004).

145

J. POATER, M. DURAN, M. SOLA & B. SILVI.
Theoretical evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches.
Chem. Rev., 105, 3911-3947 (2005).

146

B. SILVI, I. FOURRE & E. ALIKHANI.
The Topological Analysis of the Electron Localization Function : a Key for a Position Space Representation of Chemical Bonds.
Monatshefte für Chemie, 136, 855-879 (2005).

147

M. E. ALIKHANI, F. FUSTER & B. SILVI.
What can tell the topological analysis of ELF on hydrogen bonding?.
Structural Chemistry, 16, 203-210 (2005).

148

S. SHAIKS, D. DANOVICH, B. SILVI, D. LAUVERGNAT & P. HIBERTY.
Charge-Shift Bonding - A Class of Electron Pair Bonds Emerges from Valence Bond Theory and Supported by Electron Localization Function Approach.
Chem. Eur. J., 21, 6358-6371 (2005).

149

M. DEL CARMEN MICHELINI, N. RUSSO, M. E. ALIKHANI & B. SILVI.
Energetic and topological analysis of the oxidation reaction between Mon (n = 1, 2) and N₂O.
J. Comput. Chem., 26, 1284-1293 (2005).

150

J. ANDRES, S. BERSKI, M. FELIZ, R. LLUSAR, F. SENSATO & B. SILVI.
The nature of chemical bonds in di and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function.
C. R. Chim., 8, 1400-1212 (2005).

151

J. PILME, B. SILVI & M. E. ALIKHANI.
A comparative study of the bonding in the first series of transition metal 1:1 complexes M-L, (M=Sc,..., Cu; L=CO, N₂, C₂H₂, CN^-, NH₃, H₂O and F^-)..
J. Phys. Chem. A, 109, 10028-10037 (2005).

152

I. FOURRE & B. SILVI.
What can we learn from two-center three-electron bonding with the topological analysis of ELF?.
Heteroatom Chemistry, accepté.