CALCULATION OF HYPERFINE COUPLING CONSTANTS USING SECOND ORDER DOUBLE PERTURBATION THEORY AND THE CONFIGURATION INTERACTION METHODBURTON B; CLAXTON TA; ELLINGER Y et al.1979; COMPUTER PHYS. COMMUNIC.; NLD; DA. 1979; VOL. 17; NO 1-2; PP. 27-30; BIBL. 7 REF.Conference Paper

THE PCILO METHOD AT THE INDO LEVEL.DOUADY J; ELLINGER Y; SUBRA R et al.1978; CHEM. PHYS. LETTERS; NETHERL.; DA. 1978; VOL. 56; NO 1; PP. 38-42; BIBL. 24 REF.Article

THEORETICAL ANALYSIS OF LONG-RANGE HYPERFINE INTERACTIONS IN BICYCLIC FREE RADICALS. APPLICATION CONDITIONS FOR THE W AND ANTI-W RULES.ELLINGER Y; SUBRA R; BERTHIER G et al.1978; J. AMER. CHEM. SOC.; USA; DA. 1978; VOL. 100; NO 16; PP. 4961-4963; BIBL. 17 REF.Article

THEORETICAL ANALYSIS OF LONG-RANGE HYPERFINE INTERACTIONS IN ALIPHATIC FREE RADICALS. ORIGIN OF THE W AND ANTI-W RULESELLINGER Y; RASSAT A; SUBRA R et al.1973; J. AMER. CHEM. SOC.; U.S.A.; DA. 1973; VOL. 95; NO 7; PP. 2372-2373; BIBL. 11 REF.Serial Issue

AB INITIO CALCULATIONS AS FIRST STEP TOWARDS THE STRUCTURE OF FREE RADICALS. I: GEOMETRIES AND ENERGIES OF THE ETHYL ANALOGS NH₂CH₃⁺ AND CH₂NH₃⁺BONAZZOLA L; LERAY N; ELLINGER Y et al.1982; CHEMICAL PHYSICS; ISSN 0301-0104; NLD; DA. 1982; VOL. 73; NO 1-2; PP. 145-153; BIBL. 36 REF.Article

THEORETICAL SPIN DENSITY IN NITROXIDES. THE EFFECT OF ALKYL SUBSTITUTIONSGILLON B; BECKER P; ELLINGER Y et al.1983; MOLECULAR PHYSICS; ISSN 0026-8976; GBR; DA. 1983; VOL. 48; NO 4; PP. 763-774; BIBL. 21 REF.Article

DETERMINATION OF VIBRATIONAL BAND INTENSITIES: II: ¹(N-PI *) TRANSITION OF CYCLOPENTANONEPAUZAT F; LEVY B; ELLINGER Y et al.1980; NOUV. J. CHIM.; FRA; DA. 1980; VOL. 4; NO 3; PP. 147-152; BIBL. 18 REF.Article

The lowest two electronic states of the hexatriynil radical: C₆HPAUZAT, F; ELLINGER, Y.Astronomy and astrophysics (Berlin. Print). 1989, Vol 216, Num 1-2, pp 305-309, issn 0004-6361Article

The structure of linear SiCC: an ab initio SCF study including vibrational effectsPAUZAT, F; ELLINGER, Y.Chemical physics letters. 1984, Vol 112, Num 6, pp 519-523, issn 0009-2614Article

Correlation effects on cis-trans energy differences in open-shell systems: The HOCO radical as an exampleMCLEAN, A. D; ELLINGER, Y.Chemical physics letters. 1983, Vol 98, Num 5, pp 450-453, issn 0009-2614Article

ORIENTATION OF HYPERFINE TENSORS WITH RESPECT TO CHEMICAL BONDS. EXPERIMENTAL AND AB INITIO SCF+CI STUDY IN THE NITROXIDE SERIESBRIERE R; CLAXTON TA; ELLINGER Y et al.1982; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1982; VOL. 104; NO 1; PP. 34-38; BIBL. 21 REF.Article

NONEMPIRICAL CALCULATIONS ON THE CONFORMATION AND HYPERFINE STRUCTURE OF THE NITROXIDE AND KETYL GROUPS. CONSEQUENCES OF OUT-OF-PLANE BENDING ON HYPERFINE INTERACTIONS.ELLINGER Y; BUBRA R; RASSAT A et al.1975; J. AMER. CHEM. SOC.; U.S.A.; DA. 1975; VOL. 97; NO 3; PP. 476-479; BIBL. DISSEM.Article

BOND ORBITAL MODELS. I: ATOMIC CHARGES FROM A FULLY LOCALIZED SCF METHODBARONE V; DOUADY J; ELLINGER Y et al.1979; FARADAY TRANS. 2; ISSN 0300-9238; GBR; DA. 1979; VOL. 75; NO 12; PP. 1597-1611; BIBL. 54 REF.Article

THEORETICAL TREATMENT OF ELECTROPHILIC REACTIVITY IN NITROXIDES AND KETYL RADICALS THROUGH AB-INITIO MOLECULAR ELECTROSTATIC POTENTIALS.ELLINGER Y; SUBRA R; BERTHIER G et al.1975; J. PHYS. CHEM.; U.S.A.; DA. 1975; VOL. 79; NO 22; PP. 2440-2443; BIBL. 20 REF.Article

AB INITIO STUDY OF THE ELECTRONIC STRUCTURE AND HYPERFINE COUPLING PROPERTIES IN SIMPLE HYDROCARBON RADICALS. II. SHORT-RANGE AND LONG-RANGE INTERACTIONS IN ALKYL FREE RADICALS.ELLINGER Y; SUBRA R; LEVY B et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 62; NO 1; PP. 10-29; BIBL. 31 REF.Article

AB INITIO STUDY OF THE ELECTRONIC STRUCTURE AND HYPERFINE COUPLING IN SIMPLE HYDROCARBON RADICALS. I. TESTS OF THE CALCULATION METHOD ON METHYL AND VINYL.ELLINGER Y; RASSAT A; SUBRA R et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 62; NO 1; PP. 1-9; BIBL. 24 REF.Article

EXPONENTIAL TRANSFORMATION OF MOLECULAR ORBITALS: A QUADRATICALLY CONVERGENT SCF PROCEDURE. I: GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND STATESDOUADY J; ELLINGER Y; SOBRA R et al.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 72; NO 3; PP. 1452-1462; BIBL. 30 REF.Article

CONFORMATION OF TRIANGULAR PEROXO D^O METALLOPORPHYRINSELLINGER Y; LATOUR JM; MARCHON JC et al.1978; INORG. CHEM.; USA; DA. 1978; VOL. 17; NO 7; PP. 2024-2026; BIBL. 11 REF.Article

Theoretical spin density in nitroxides. II: The effect of alkyl substitutions of the hyperfine tensorsGILLON, B; ELLINGER, Y.Molecular physics (Print). 1988, Vol 63, Num 6, pp 967-979, issn 0026-8976Article

An ab initio configuration interaction study of cis and trans ground-state HOCO radical using localized orbitals: structural analysis of correlation effectsMCLEAN, A. D; ELLINGER, Y.Chemical physics. 1985, Vol 94, Num 1-2, pp 25-41, issn 0301-0104Article

PERTURBATIVE CONFIGURATION INTERACTION USING LOCALIZED ORBITALS IN THE INDO HYPOTHESIS. I: THEORY AND APPLICATIONS TO ENERGETICAL PROBLEMSDOUADU J; BARONE V; ELLINGER Y et al.1980; INT. J. QUANTUM CHEM.; ISSN 0020-7608; USA; DA. 1980; VOL. 17; NO 2; PP. 211-233; ABS. FRE/GER; BIBL. 43 REF.Article

AB INITIO STUDY OF THE VIBRATIONAL DEPENDENCE OF HYPERFINE COUPLING CONSTANTS IN THE METHYL, SILYL, AND FORMALDEHYDE ANION RADICALSELLINGER Y; PAUZAT F; BARONE V et al.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 72; NO 12; PP. 6390-6397; BIBL. 50 REF.Article

NON-EMPIRICAL CALCULATIONS ON THE CONFORMATION AND HYPERFINE STRUCTURE OF THE SILYL RADICAL: INFLUENCE OF VIBRATIONAL EFFECTSBARONE V; DOUADY J; ELLINGER Y et al.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 65; NO 3; PP. 542-548; BIBL. 48 REF.Article

A QUADRATICALLY CONVERGENT SCF PROCEDUREDOUADY J; ELLINGER Y; SUBRA R et al.1979; COMPUTER PHYS. COMMUNIC.; NLD; DA. 1979; VOL. 17; NO 1-2; PP. 23-25; BIBL. 3 REF.Conference Paper

Electronic structure of simple phosphorus containing molecules [C,xH,O,P] candidate for astrobiology (x = 1, 3, 5)LATTELAIS, M; PAUZAT, F; PILME, J et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 15, pp 2089-2097, issn 1463-9076, 9 p.Article