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Zum Circulardichroismus von Disulfidbrücken in Proteinen. II: Vergleichende CNDO/S- und INDO/S-CI-Rechnungen = Dichroïsme circulaire des liaisons disulfures dans les protéines. II. Etude comparative des méthodes CNDO/S et INDO/SCI = Circular dichroism of disulfide bonds in proteins: II: Comparative CNDO/S- and INDO/S-CI methodsSCHLEKER, W; FLEISCHHAUER, J.Zeitschrift für Naturforschung. Teil A : Physik, physikalische Chemie, Kosmophysik. 1987, Vol 42, Num 4, pp 361-366, issn 0340-4811Article

A theoretical examination of the electronic structure and spectroscopy of the photosynthetic reaction center from Rhodopseudomonas viridisTHOMPSON, M. A; ZERNER, M. C.Journal of the American Chemical Society. 1991, Vol 113, Num 22, pp 8210-8215, issn 0002-7863Article

SINDO1 study of diffusion in β-LiAlGEUDTNER, G; KÖSTER, A. M; JUG, K et al.Berichte der Bunsen-Gesellschaft. 1998, Vol 102, Num 6, pp 833-836, issn 0940-483XArticle

Side-chain conformation of poly(L-proline) form II in the crysatlline state as studied by high-resolution solid-state ¹³C NMR spectroscopySONE, M; YOSHIMIZU, H; KUROSU, H et al.Journal of molecular structure. 1994, Vol 317, Num 1-2, pp 111-118, issn 0022-2860Article

Electronic structure and spectra of some carbamates INDO/S-CI treatmentHAMED, M. M; MOUSTAFA, H; HILAL, R et al.Berichte der Bunsengesellschaft für Physikalische Chemie. 1991, Vol 95, Num 2, pp 192-197, issn 0005-9021Article

Conformational and environmental effects on bacteriochlorophyll optical spectra : correlations of calculated spectra with structural resultsGUDOWSKA-NOWAK, E; NEWTON, M. D; FAJER, J et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 15, pp 5795-5801, issn 0022-3654Article

Temperature effects on the photophysical behaviour of phenol and anisole in various solventsDELLONTE, S; MARCONI, G.Journal of photochemistry. 1985, Vol 30, Num 1, pp 37-46, issn 0047-2670Article

Etude quantique de l'influence des états fortement triplets excités sur les caractéristiques de génération de la molécule de diphényl-2,5 oxadiazole-1,3,4GODIK, V. A; SHABLYGIN, M. V; RODIONOV, A. N et al.Žurnal fizičeskoj himii. 1985, Vol 59, Num 3, pp 656-660, issn 0044-4537Article

What is the origin of color on metal complex dyes? Theoretical analysis of a Ni-coordinate azo dyeADACHI, Masafumi; BREDOW, Thomas; JUG, Karl et al.Dyes and pigments. 2004, Vol 63, Num 3, pp 225-230, issn 0143-7208, 6 p.Article

Experimental and theoretical study of near-infrared absorbing naphthoquinone methide dyes with a nonplanar geometryKUBO, Y; YOSHIDA, K; ADACHI, M et al.Journal of the American Chemical Society. 1991, Vol 113, Num 8, pp 2868-2873, issn 0002-7863Article

Intersystem crossing and orbital symmetry on the n^*π and π^* electronically excited state of carbonyl compoundsGSTILOVICH, E. A; KONOPLEV, G. G; KOROL'KOVA, N. V et al.Russian journal of physical chemistry. 1991, Vol 65, Num 12, pp 1719-1722, issn 0036-0244Article

Electronic excitations of polyalanine; test of the independent chromophore approximationGOLDMANN, Eyal; ASHER, Sanford A; MUKAMEL, Shaul et al.PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 14, pp 2893-2903, issn 1463-9076Article

Molecular orbital calculations of electronic excited states in poly(p-phenylene vinylene)JENWEI YU; FANN, W. S; KAO, F. J et al.Synthetic metals. 1994, Vol 66, Num 2, pp 143-148, issn 0379-6779Article

A high resolution X-ray photoelectron spectroscopy and INDO/S-CI study of the core electron shake-up states in poly(methyl methacrylate) and related model moleculesSJÖGREN, B; NAVES DE BRITO, A; CORREIA, N et al.Journal of electron spectroscopy and related phenomena. 1992, Vol 59, Num 2, pp 161-193, issn 0368-2048Article

A molecular orbital study on the photochromic property of pentafulvadieneSAKAGUCHI, M; TAKUMA, Y; MITSUHASHI, K et al.Nippon kagaku kaishi (1972). 1992, Num 10, pp 1109-1116, issn 0369-4577Article

An INDO/S (intermediate neglect of differential overlap/spectrum) study of photochemical reactivity of 2,4,6,8(1H,3H,7H,9H)-pyrimido[5,4-g]pteridinetetrone 5-oxideKUZUYA, M; NOGUCHI, A; MAKI, Y et al.Chemical and pharmaceutical bulletin. 1991, Vol 39, Num 12, pp 3110-3113, issn 0009-2363Article

On the induced optical activity of triphenylmethane dyesGAWRONSKI, J; KOPUT, J; WIERZBICKI, A et al.Zeitschrift für Naturforschung. Teil A : Physik, physikalische Chemie, Kosmophysik. 1986, Vol 41, Num 10, pp 1245-1249, issn 0340-4811Article

Model compounds for protonation of benz[a]phenazine: spectroscopy of protonated 1,2- and 3,4-benzacridinesMORDZINSKI, A; GRABOWSKA, A.Chemical physics letters. 1983, Vol 99, Num 5-6, pp 450-455, issn 0009-2614Article

Theoretical treatment of solvent effects on electronic spectroscopicKARELSON, M. M; ZERNER, M. C.L.Journal of physical chemistry (1952). 1992, Vol 96, Num 17, pp 6949-6957, issn 0022-3654Article

An investigation of the tautomeric equilibria of some 3-hydroxyindazole derivatives by ¹⁵N NMR spectroscopySCHILF, W; STEFANIAK, L; WITANOWSKI, M et al.Magnetic resonance in chemistry. 1985, Vol 23, Num 9, pp 784-786, issn 0749-1581Article

SOME QUANTUM CHEMICAL ASPECTS OF SOLVENT EFFECTS ON NMR PARAMETERSANDO I; WEBB GA.1981; ORG. MAGN. RESON.; ISSN 0030-4921; GBR; DA. 1981; VOL. 15; NO 2; PP. 111-130; BIBL. 66 REF.Article

Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with a π-conjugated bridgeKISHI, R; NAKANO, M; YAMADA, S et al.Synthetic metals. 2005, Vol 154, Num 1-3, pp 181-184, issn 0379-6779, 4 p.Conference Paper

Molecular orbital study on photoreaction of peroxy radicals of polytetrafluoroethyleneNOGUCHI, A; KONDO, S.-I; KUZUYA, M et al.Chemical and pharmaceutical bulletin. 1994, Vol 42, Num 1, pp 1-4, issn 0009-2363Article

Ground-state spin of conjugated non-Kekulé moleculesRADHAKRISHNAN, T. P.Chemical physics letters. 1991, Vol 181, Num 5, pp 455-462, issn 0009-2614Article