Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rulesALEGRET, Nuria; MULET-GAS, Marc; APARICIO-ANGLES, Xavier et al.Comptes rendus. Chimie. 2012, Vol 15, Num 2-3, pp 152-158, issn 1631-0748, 7 p.Article

On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent ComplexesKOLAR, Michal; BERKA, Karel; JURECKA, Petr et al.ChemPhysChem (Print). 2010, Vol 11, Num 11, pp 2399-2408, issn 1439-4235, 10 p.Article

Improved endohedral fullerenelike structures of silicon clusters Si₃₁-Si₃₉ by density functional calculationsZHOU, R. L; PAN, B. C.The European physical journal. D, Atomic, molecular and optical physics (Print). 2008, Vol 47, Num 3, pp 367-372, issn 1434-6060, 6 p.Article

Possibilities for tuning electronic and optical properties of oligophenylenes by selected chemical influencesRADISAVLJEVIC, Ivana; MARJANOVIC, Dragan; NOVAKOVIC, Nikola et al.Optical materials (Amsterdam). 2008, Vol 30, Num 7, pp 1103-1108, issn 0925-3467, 6 p.Conference Paper

Attainment of the absorption spectra of polyacrylonitrile, based on the AMI semiempirical hartree-fock modelROSALES -CANDELAS, I; SOTO-BERNAL, J. J; GONZALEZ MOTA, Rosario et al.Proceedings of SPIE, the International Society for Optical Engineering. 2007, pp 64221E.1-64221E.6, issn 0277-786X, isbn 978-0-8194-6532-0, 1VolConference Paper

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

Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyneSCEMAMA, Anthony; CHAQUIN, Patrick; GAZEAU, Marie-Claire et al.Chemical physics letters. 2002, Vol 361, Num 5-6, pp 520-524, issn 0009-2614, 5 p.Article

Resonant tunnelling diodes based on molecular wires incorporating saturated spacers: a quantum-chemical studyKARZAZI, Y; CORNIL, J; BREDAS, J. L et al.Nanotechnology (Bristol. Print). 2002, Vol 13, Num 3, pp 336-340, issn 0957-4484, 5 p.Conference Paper

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

Computational study of dimethyl- and trimethyl-tin(IV) complexes of porphyrin derivativesDUCA, Dario; BARONE, Giampaolo; LA MANNA, Gianfranco et al.Applied organometallic chemistry. 2001, Vol 15, Num 7, pp 581-592, issn 0268-2605Article

π-π overlap and second hyperpolarizabilityLIN, Ying-Ting; SHEU, Jeng-Horng; LEE, Shyi-Long et al.Chemical physics letters. 2001, Vol 345, Num 3-4, pp 228-234, issn 0009-2614Article

Davydov splitting in the sexithiophene crystalPETELENZ, Piotr; ANDRZEJAK, Marcin.Chemical physics letters. 2001, Vol 343, Num 1-2, pp 139-142, issn 0009-2614Article

Structure and optical properties of 2,3,7,9-polysubstituted carbazole derivatives. Experimental and theoretical studiesDIAZ, José Luis; DOBARRO, Alicia; VILLACAMPA, Belén et al.Chemistry of materials. 2001, Vol 13, Num 8, pp 2528-2536, issn 0897-4756Article

A molecular design towards a highly amphoteric and polar molecule (HAPM) to assemble novel organic solid-state structuresSATO, N; KAWAMOTO, I; SAKUMA, T et al.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 1999, Vol 333, pp 243-258, issn 1058-725XArticle

Large molecular hyperpolarizabilities in Push-Pull porphyrins. Molecular planarity and auxiliary donor-acceptor effectsALBERT, I. D. L; MARKS, T. J; RATNER, M. A et al.Chemistry of materials. 1998, Vol 10, Num 3, pp 753-762, issn 0897-4756Article

An INDO/S study of the second ππ* transition in the spectra of 1,4-diaminoanthraquinones responsible for their green hueYATSENKO, A. V; TAFEENKO, V. A; ZAKHAROV, V. N et al.Dyes and pigments. 1998, Vol 37, Num 3, pp 273-282, issn 0143-7208Article

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

THÉORIE SCF-GIAO-NDDO DU DIAMAGNÉTISME MOLÉCULAIRE ET MODÉLISATION DES SUSCEPTIBILITÉS DIAMAGNÉTIQUES MOYENNES ET DES DÉPLACEMENTS CHIMIQUES DE RMN DANS LE CADRE DE MOPAC = SCF-GIAO-NDDO THEORY OF MOLECULAR DIAMAGNETISM AND MOPAC MODELING OF MEAN DIAMAGNETIC SUSCEPTIBILITIES AND NMR CHEMICAL SHIFTSJoudieh, Nabil; Gayoso, Jose.1998, 652 p.Thesis

Conformations and electronic structure of fullerene C₂₄ and C₂₆ moleculesBALEVICIUS, L. M; STUMBRYS, E; TAMULIS, A et al.Fullerene science and technology. 1997, Vol 5, Num 1, pp 85-96, issn 1064-122XArticle

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

The stable and photochemical isomers of some merocyanines: a 1H NMR and theoretical CS INDO study of the structures and electronic spectraBARALDI, I; GHELLI, S; KRASNAYA, Z. A et al.Journal of photochemistry and photobiology. A, Chemistry. 1997, Vol 105, Num 2-3, pp 297-305, issn 1010-6030Conference Paper

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