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Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 3. Evaluation of the spectrochemical softness based on the model of composite moleculesHIRUTA, K; TOKITA, S; NISHIMOTO, K et al.Dyes and pigments. 1997, Vol 34, Num 4, pp 273-286, issn 0143-7208Article

Exact solution for the Hückel model of heteropolyenesMALYSHEVA, L. I; ONIPKO, A. I.Synthetic metals. 1996, Vol 80, Num 1, pp 11-23, issn 0379-6779Article

Structure and dynamics of the ionophore lasalocid. A multi-computational study. I. Gaseous stateMALFREYT, P; PASCAL, Y; JUILLARD, J et al.Journal de chimie physique. 1996, Vol 93, Num 6, pp 1129-1150, issn 0021-7689Article

Structure and dynamics of the ionophore lasalocid. A multi-computational study. II. Methanol solutionsMALFREYT, P; MIMOUNI, M; PASCAL, Y et al.Journal de chimie physique. 1996, Vol 93, Num 6, pp 1151-1172, issn 0021-7689Article

Ètude théorique de molécules organiques en séries benzopyranique et dithiolique pour l'optique non-linéaire quadratique. Mise en œuvre et corrections apportées aux calculs des propriétés monoélectroniques dans le programme semi-empirique VAMP = Theoretical study of organic molecules in benzopyranic and dithiolic series for quadratic nonlinear optics. Implementation on corrections to one-electron properties calculations in the framework of the VAMP semiempirical programIllien, Bertrand; Botrel, A.1996, 250 p.Thesis

A theoretical study of the conformations of diphenyl ether, its anion, and its dianionPIERCE, K. S; WISOR, A. K; HOFFMANN, M. R et al.Journal of molecular structure. Theochem. 1994, Vol 306, Num 2-3, pp 213-223, issn 0166-1280Article

Delocalization energy of π electrons as an index for aromaticity of polycyclic hydrocarbonsBEHRENS, S; KÖSTER, A. M; JUG, K et al.Journal of organic chemistry. 1994, Vol 59, Num 9, pp 2546-2551, issn 0022-3263Article

Effective Hamiltonian calculations on the electronic structure of first transition series metal chloride complexesSUDAKOV, A. V; CHUGREEV, A. L; MISURKIN, I. A et al.Russian journal of physical chemistry. 1994, Vol 68, Num 7, pp 1142-1147, issn 0036-0244Article

Effective Hamiltonian calculations on the electronic structure of the first transition series metal hexahydrates and hexaammoniatesSUDAKOV, A. V; CHUGREEV, A. L; MISURKIN, I. A et al.Russian journal of physical chemistry. 1994, Vol 68, Num 7, pp 1135-1141, issn 0036-0244Article

Semiempirical study of the conformation of tetroxane and its halogenated derivativesJORGE, N; PERUCHENA, N; CAFFERATA, L et al.Journal of molecular structure. Theochem. 1994, Vol 309, Num 3, pp 315-324, issn 0166-1280Article

The emission spectrum of p-N,N-dimethylaminobenzonitrileBROO, A; ZERNER, M. C.Chemical physics letters. 1994, Vol 227, Num 6, pp 551-556, issn 0009-2614Article

Bonding analysis of electron-rich bridged mixed main-group/transition metal tetrahedral M₂E₂ organometallic clustersSAMIA KHALAL; HALET, J.-F; SAILLARD, J.-Y et al.Journal of organometallic chemistry. 1994, Vol 478, Num 1-2, pp 1-8, issn 0022-328XArticle

Electronic structure and bonding in triple-decker complexes of Mn and Co with borole ligand(s). Photoelectron spectra and molecular orbital calculationsGLEITER, R; HYLA-KRYSPIN, I; HERBERICH, G. E et al.Journal of organometallic chemistry. 1994, Vol 478, Num 1-2, pp 95-102, issn 0022-328XArticle

The rearrangement pathway in [Cp₂Mo₂(CO)₄(RC≡C-CR₂)]⁺ cations : an extended Hückel molecular orbital and Bürgi-Dunitz trajectory studyGIRARD, L; LOCK, P. E; EL AMOURI, H et al.Journal of organometallic chemistry. 1994, Vol 478, Num 1-2, pp 189-196, issn 0022-328XArticle

Anion radicals of para-substituted nitrobenzenes with CFH2, CHF2, and CF3 groups and the angle function parameters of β-fluorine isotropic hyperfine interaction constantsPOLENOV, E. A; VIROVETS, Y. A; SHUNDRIN, L. A et al.Russian journal of physical chemistry. 1993, Vol 67, Num 1, pp 58-62, issn 0036-0244Article

Bond alternation in substituted s-indacene moleculesKATAOKA, M.Journal of chemical research. Synopses (Print). 1993, Num 3, pp 104-105, issn 0308-2342Article

A comparison of the molecular surfaces of sandalwood odour molecules. Conformational calculations on sandalwood odour VIIINEUMANN, A; WEI, P; WOLSCHANN, P et al.Journal of molecular structure. 1993, Vol 296, Num 1-2, pp 145-152, issn 0022-2860Article

A quantum chemical AM1 study of some isomeric prostaglandin allylic acetatesOTTO, A. H; SPANIG, J; RECK, G et al.Journal of molecular structure. Theochem. 1993, Vol 279, pp 127-130, issn 0166-1280Article

Computer modeling of the tetrasaccharide nystoseFRENCH, A. D; MOUHOUS-RIOU, N; PEREZ, S et al.Carbohydrate research. 1993, Vol 247, pp 51-62, issn 0008-6215Article

Conformational analysis and molecular dynamics simulation of cellobiose and larger cellooligomersHARDY, B. J; SARKO, A.Journal of computational chemistry. 1993, Vol 14, Num 7, pp 831-847, issn 0192-8651Article