Pascal and Francis Bibliographic Databases

Help

Search results

Your search

kw.\*:("Orbitale gaussienne")

Document Type [dt]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Publication Year[py]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Discipline (document) [di]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Language

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Author Country

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Results 1 to 25 of 5804

  • Page / 233
Export

Selection :

  • and

THE FROST MODEL AND PERTURBATION THEORY.AMOS AT; YOFFE JA.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 31; NO 1; PP. 57-60; BIBL. 14 REF.Article

DERIVATION OF A TOTAL CHARGE AND DIPOLE MOMENT-PRESERVING POPULATION ANALYSIS FOR FSGO WAVEFUNCTIONS.SHIPMAN LL.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 31; NO 2; PP. 361-363; BIBL. 8 REF.Article

DESCRIPTION DES ORBITALES SIGMA ET PI DE LA MOLECULE D'ETHYLENE PAR UNE BASE REDUITE DE FONCTIONS GAUSSIENNES SPHERIQUESTROPIS M; DURAND P.1973; C.R. ACAD. SCI., C; FR.; DA. 1973; VOL. 276; NO 26; PP. 1775-1778; BIBL. 18 REF.Serial Issue

COMPARATIVE STUDY OF UNCONVENTIONAL 1S BASIS FUNCTIONS FOR THE 1SIGMA +G GROUND STATE OF H2 AND HE2++.LECLERC JC.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 3; PP. 439-454; ABS. FR. ALLEM.; BIBL. 1 P. 1/2Article

CLASSICAL AND NONCLASSICAL STRUCTURES OF THE VINYL CATION. AN ACCURATE COMPUTATIONAL DETERMINATION OF THEIR RELATIVE STABILITIES AND OPTIMUM REARRANGEMENT PATH.WEBER J; MCLEAN AD.1976; J. AMER. CHEM. SOC.; U.S.A.; DA. 1976; VOL. 98; NO 3; PP. 875-876; BIBL. 9 REF.Article

THE ELECTRONIC STRUCTURE OF AMINODIBORANE.ARMSTRONG DR.1976; INORG. CHIM. ACTA; ITAL.; DA. 1976; VOL. 18; NO 2; PP. 145-146; BIBL. 3 REF.Article

THE ELECTRONIC STRUCTURE OF METHYL LITHIUM.HINCHLIFFE A; SAUNDERS E.1976; J. MOLEC. STRUCT.; NETHERL.; DA. 1976; VOL. 31; NO 2; PP. 283-289; BIBL. 13 REF.Article

A QUANTUM-MECHANICAL STUDY OF THE LONE-PAIRS IN H2O AND H2S.HINCHLIFFE A; HUGHES PR.1976; J. MOLEC. STRUCT.; NETHERL.; DA. 1976; VOL. 32; NO 1; PP. 79-84; BIBL. 12 REF.Article

GEOMETRY OPTIMIZATIONS WITH A SMALL CONTRACTED GAUSSIAN BASIS SET.POPPINGER D.1976; CHEM. PHYS.; NETHERL.; DA. 1976; VOL. 12; NO 1; PP. 131-137; BIBL. 17 REF.Article

THE ZERO-FIELD SPLITTING IN THE B3SIGMA G- STATE OF C2.LANGHOFF SR.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 64; NO 3; PP. 1245-1246; BIBL. 15 REF.Article

BARRIER TO INTERNAL ROTATION AND PI -BONDING IN DIBORANE PEROXIDE, BH2O2BH2; STUDIED BY AB INITIO CALCULATIONS.GROPEN O; JENSEN HH.1976; J. MOLEC. STRUCT.; NETHERL.; DA. 1976; VOL. 32; NO 1; PP. 85-91; BIBL. 15 REF.Article

VALENCE BOND COMPUTATIONS USING AN ORBITAL BASIS DERIVED FROM SCF-MO'S. ONE ELECTRON PROPERTIES FOR AMMONIA.LUIGI BENDAZZOLI G; PALMIERI P.1975; GAZZ. CHIM. ITAL.; ITAL.; DA. 1975; VOL. 105; NO 5-6; PP. 485-493; ABS. ITAL.; BIBL. 11 REF.Article

THE EFFECT OF HYDROGEN BONDING ON STRUCTURAL PARAMETERS. IV. AN AB INITIO STUDY OF FORMAMIDE-AMMONIA COMPLEXES.OTTERSEN T; JENSEN HH; JOHANSEN R et al.1976; J. MOLEC. STRUCT.; NETHERL.; DA. 1976; VOL. 30; NO 2; PP. 379-387; BIBL. 8 REF.Article

AB-INITIO SCF CALCULATIONS BY A GENERALIZED COUPLING OPERATOR METHOD.ISHIKAWA Y.1976; CHEM. PHYS. LETTERS; NETHERL.; DA. 1976; VOL. 37; NO 3; PP. 597-601; BIBL. 22 REF.Article

VARIATION PERTURBATION TREATMENT OF THE HYDROGEN BOND BETWEEN WATER MOLECULES.JEZIORSKI B; VAN HEMERT M.1976; MOLEC. PHYS.; G.B.; DA. 1976; VOL. 31; NO 3; PP. 713-729; BIBL. 42 REF.Article

CALCULATION OF THE 1J(PP) ANGULAR DEPENDENCE IN P2H4.ALBRAND JP; FAUCHER H; GAGNAIRE D et al.1976; CHEM. PHYS. LETTERS; NETHERL.; DA. 1976; VOL. 38; NO 3; PP. 521-523; BIBL. 20 REF.Article

Gaussian basis sets for transition metals of the second seriesVEILLARD, A; DEDIEU, A.Theoretica chimica acta. 1984, Vol 65, Num 3, pp 215-218, issn 0040-5744Article

Cusped-gaussian molecular wavefunctions. IV: New integral routinesSTEINER, E.Journal of the Chemical Society. Faraday Transactions II. 1985, Num 7, pp 1101-1105, issn 0300-9238Article

A generalization of the Müntz-Szász theorem to floating exponents with applications to Gauss- and Slater-type functionsKLAHN, B.The Journal of chemical physics. 1985, Vol 83, Num 11, pp 5749-5753, issn 0021-9606Article

Gaussian basis sets and the nuclear cusp problemKLOPPER, W; KUTZELNIGG, W.Journal of molecular structure. 1986, Vol 135, pp 339-356, issn 0022-2860Article

The approximation of electron densitiesSMITH, C. M; HALL, G. G.Theoretica chimica acta. 1986, Vol 69, Num 1, pp 63-69, issn 0040-5744Article

Fourth-order many-body perturbation-theory study of the electron-correlation contribution to polarizabilities of NeCERNUSAK, I; DIERCKSEN, G. H. F; SADLEJ, A. J et al.Physical review. A, General physics. 1986, Vol 33, Num 2, pp 814-823, issn 0556-2791Article

The convergence of CI calculations for atomic and molecular electronic bound states in a basis of floating Gauss orbitalsKLAHN, B.The Journal of chemical physics. 1985, Vol 83, Num 11, pp 5754-5759, issn 0021-9606Article

The ground state potential energy curve of Be2: is the MBPT approach capable of predicting it?DIERCKSEN, G. H. F; KELLO, V; SADLEJ, A. J et al.Chemical physics. 1985, Vol 96, Num 1, pp 59-79, issn 0301-0104Article

Self-consistent energy bands in aluminum and electronic surface states and resonances on the (001) surface = Bandes d'énergie auto-cohérentes dans l'aluminium et états électroniques de surface et résonances sur la surface (001)SEEL, M.Physical review. B, Condensed matter. 1983, Vol 28, Num 2, pp 778-783, issn 0163-1829Article

  • Page / 233