Generalized mulliken-hush analysis of electronic coupling interactions in compressed π-stacked porphyrin-bridge-quinone systemsJIERU ZHENG; KANG, Youn K; THERIEN, Michael J et al.Journal of the American Chemical Society. 2005, Vol 127, Num 32, pp 11303-11310, issn 0002-7863, 8 p.Article

Prospecting for a 5-center 4-electron (C...H...C...H...C)⁺ bonding arrayTANTILLO, Dean J; HOFFMANN, Roald.Journal of the American Chemical Society. 2003, Vol 125, Num 14, pp 4042-4043, issn 0002-7863, 2 p.Article

Approximating the total π-electron energy by means of spectral momentsGUTMAN, Ivan; SOLDATOVIC, Tanja; GRAOVAC, Ante et al.Chemical physics letters. 2001, Vol 334, Num 1-3, pp 168-172, issn 0009-2614Article

Quantum chemical studies on silacyclohexane-based liquid crystal compounds - 4-(2-(4-isopropyl-4-silacyclohexyl)ethyl) biphenyl seriesYI, Xinghuan; YI, Xuefeng; XUEDONG GONG et al.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 1998, Vol 325, pp 241-249, issn 1058-725XArticle

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

Polarizability of a diatomic molecule at small internuclear distancesBULDAKOV, M. A; VASILYEV, N. F; MATROSOV, I. I et al.Optics and spectroscopy. 1993, Vol 75, Num 3, pp 353-356, issn 0030-400XArticle

Electronic excitations to higher two-photon states of conjugated polymersMATSUZAKI, Y; TANAKA, K; YAMABE, T et al.Chemical physics letters. 1993, Vol 211, Num 4-5, pp 300-304, issn 0009-2614Article

Hamiltoniens effectifs monoélectroniques = One electron effective hamiltoniansCouty, Marc; Levy, Bernard.1993, 157 p.Thesis

Transfer of mobile electrons in organic moleculesLARSSON, S; BRAGA, M.Chemical physics. 1993, Vol 176, Num 2-3, pp 367-375, issn 0301-0104Article

The semiempirical challenge for the calculation of molecular hyperpolarizabilitiesHAMMOUTENE, D; BOUCEKKINE, G; BOUCEKKINE, A et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 93-97, issn 0166-1280Conference Paper

Monocyclic boron carbonyls: Novel aromatic compoundsWU, Hai-Shun; HAIJUN JIAO; WANG, Zhi-Xiang et al.Journal of the American Chemical Society. 2003, Vol 125, Num 15, pp 4428-4429, issn 0002-7863, 2 p.Article

A concealed property of total π-electron energyGUTMAN, Ivan; NIKOLIC, Ana; TOMOVIC, Zeljko et al.Chemical physics letters. 2001, Vol 349, Num 1-2, pp 95-98, issn 0009-2614Article