Peptide models 6. New .beta.-turn conformations from ab initio calculations confirmed by x-ray data of proteins von Perczel, Andras, McAllister, Michael A, Csaszar, Pal, Csizmadia, Imre G

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Geometry optimization by direct inversion in the iterative subspace von Császár, Pál, Pulay, Péter

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Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of αL and ϵL conformations von Baldoni, Hector A., Rodriguez, Ana M., Zamora, Miguel A., Zamarbide, Graciela N., Enriz, Ricardo D., Farkas, Ödön, Csàszàr, Pal, Torday, Ladislaus L., Sosa, Carlos P., Jàkli, Imre, Perzel, Andràs, Papp, Julius Gy, Hollosi, Miklos, Csizmadia, Imre G.

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Vibrational frequencies and assignments for some isotopomers of urcail using a scaled ab initio force field von Császár, Pál, Harsányi, László, Boggs, James E.

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Vibrational spectrum and structure of the second stable rotamer of butadiene-1,3 von Panchenko, Yurii N., Császár, Pál

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Peptide models. IX. A complete conformational set of For-Ala-Ala-NH 2 from ab inito computations von Perczel, András, McAllister, Michael A., Császár, Pál, Csizmadia, Imre G.

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Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps von McAllister, Michael A., Perczel, Andras, Császár, Pal, Csizmadia, Imre G.

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Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps: Conformational data for Ac- l-Ala- l-Ala-NHMe and For- l-Ala- l-Ala-NH 2 von McAllister, Michael A., Perczel, Andras, Császár, Pal, Csizmadia, Imre G.

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Frontier molecular orbitals of silyl- and disilanyl- propadienes and -propynes and their photochemistry von Fábry, László, Császár, Pál

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The structure of BO2 in its ground and low-lying excited states from ab initio SCF RHF AND CI calculations von Császár, Pál, Kosmus, Walter, Panchenko, Yurii N.

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Equilibrium geometries of uracil and its C- and N-methylated derivatives von Harsányi, László, Császár, Attila, Császár, Pál

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Peptide models. IX. A complete conformational set of For-Ala-Ala-NH2 from ab inito computations von Perczel, András, McAllister, Michael A, Császár, Pál, Csizmadia, Imre G

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Conformations of ethylbenzene (CH 3CH 2Ph). An ab initio study von Farkas, Ödön, Salpietro, Salvatore J., Császár, Pál, Csizmadia, Imre G.

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The conformational space of selected aldo-pyrano-hexoses von Csonka, Gábor I., Kolossváry, István, Császár, Pál, Éliás, Krisztina, Csizmadia, Imre G.

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Theoretical force fields and vibrational spectra of 4H-pyran-4-one by CNDO/2 and MINDO/3 force methods von Somogyi, Árpád, Császár, Pál, Dinya, Zoltán, Császár, Attila G.

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Use of semiempirical methods for the prediction of equilibrium geometries and ionization potentials of 4h-pyran-4-one and sulphur analogues von Somogyi, Árpád, Dinya, Zoltán, Császár, Attila, Császár, Pál

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Breaking and making of the S–S linkage via nucleophilic substitution von Császár, Pál, Csizmadia, Imre G., Viviani, Wladia, Loos, Michel, Rivail, Jean-Louis, Perczel, András

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Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala) n-NH 2 for 2 ⩽ n ⩽ 4] and in proteins von Perczel, András, Endrédi, Gábor, McAllister, Michael A., Farkas, Ödön, Császár, Pál, Ladik, János, Csizmadia, Imre G.

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Breaking and making of the S–S linkage via nucleophilic substitution.: An ab initio study von Császár, Pál, Csizmadia, Imre G., Viviani, Wladia, Loos, Michel, Rivail, Jean-Louis, Perczel, András

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Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps von McAllister, Michael A., Perczel, András, Császár, Pál, Viviani, Wladia, Rivail, Jean-Louis, Csizmadia, Imre G.

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