Structural and vibrational analyses of t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene von Panchenko, Yurii N., Bock, Charles W., De Maré, George R., Abramenkov, Alexander V.

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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XI. Second... von Panchenko, Yurii N., Abramenkov, Alexander V., De Maré, George R.

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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XII. 1,2-D... von de Meijere, Armin, Sokolov, Viktor V., Yufit, Dmitry S., Panchenko, Yurii N., De Maré, George R., Abramenkov, Alexander V., Lokshin, Boris V., Senyavin, Vladimir M.

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Testing the Validity of Scaling the Quantum Mechanical Molecular Force Fields for Rotational Isomers von Panchenko, Yurii N, De Mare, George R, Pupyshev, Vladimir I

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An MP2/6-31G//MP2/6-31G vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O von De Mare, George R, Panchenko, Yurii N, Bock, Charles W

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Energies of selected conformers/rotamers of the unsubstituted linear polyenes C2nH2n+2: Results at the B3LYP/6-311++G(d,p) (n = 2–14) and MP2(FC)/aug-cc-pVDZ (n = 2–7) computationa... von De Maré, George R., Bock, Charles W.

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Energies of selected conformers/rotamers of the unsubstituted linear polyenes C 2 n H 2 n +2 : Results at the B3LYP/6-311++G( d,p ) ( n  = 2–14) and MP2(FC)/aug-cc-pVDZ ( n  = 2–7)... von De Maré, George R., Bock, Charles W.

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The structure and C C vibrational frequencies of the all- trans polyenes C 2 n H 2 n +2 ( n  = 2 − 15), C 2 n H 2 n (Me) 2 ( n  = 2 – 13), and C 2 n H 2 n ( tert -Butyl) 2 ( n  = 2... von De Maré, George R., Rao, Niny Z., Bock, Charles W.

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The structure and CC vibrational frequencies of the all-trans polyenes C2nH2n+2(n = 2 − 15), C2nH2n(Me)2(n = 2 – 13), and C2nH2n(tert-Butyl)2(n = 2 – 5): Computational results... von De Maré, George R., Rao, Niny Z., Bock, Charles W.

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Theoretical study of the nitrous acid conformers: Comparison of theoretical and experimental structures, relative energies, barrier to rotation and vibrational frequencies von De Mare, George R., Moussaoui, Yahia

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Structure of the High-Energy Conformer of 1,3-Butadiene von De Maré, George R, Panchenko, Yurii N, Vander Auwera, Jean

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MP2/6-31G//MP2/6-31G Vibrational Assignments of the s-trans and s-cis Rotamers of 2-Fluoropropenoyl Fluoride, CH2:CFCF:O von De Mare, George R, Panchenko, Yurii N

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The 213.8-nm photochemistry of gaseous 1,3-butadiene and the structure of some C3H3 radicals von Collin, Guy J, Deslauriers, Helene, De Mare, George R, Poirier, Raymond A

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Effect of molecular geometry relaxation on the potential energy function of internal rotation von De Mare, George R, Panchenko, Yu. N, Abramenkov, A. V

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Philosophy of scaling the quantum mechanical molecular force field versus philosophy of solving the inverse vibrational problem von Panchenko, Yurii N., De Maré, George R.

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Effect of molecular geometry relaxation on the potential energy function of internal rotation. [Erratum to document cited in CA116(12):113940p] von De Mare, George R, Panchenko, Yu. N, Abramenkov, A. V

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Isomérisation des radicaux insaturés. IV. Les radicaux méthyl-1-, méthyl-2- et diméthyl-1,2-propène-1 yles produits dans la photolyse des tri- et tétraméthyléthylènes à 147 nm... von Collin, Guy J, Deslauriers, Hélène, De Maré, George R

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Ab initio investigation of the effect of geometry optimization and configuration interaction on the relative energies and structures of the ground and lowest excited states of thio... von De Mare, George R.

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Testing the Validity of Scaling the Quantum Mechanical Molecular Force Fields for Rotational Isomers von Panchenko, Yurii N, De Maré, George R, Pupyshev, Vladimir I

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On the preferred protonation site in furan and vinyl alcohol. An ab initio study von MINH THO NGUYEN, HEGARTY, A. F, TAE-KYU HA, DE MARE, G. R

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