Publicacións en colaboración con investigadores/as de Saint Petersburg State University (16)

2016

  1. DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding

    Journal of Molecular Modeling, Vol. 22, Núm. 1, pp. 1-14

2013

  1. An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn)

    Journal of Molecular Modeling, Vol. 19, Núm. 12, pp. 5439-5444

  2. Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors

    Journal of Molecular Modeling, Vol. 19, Núm. 4, pp. 1819-1834

  3. Vibrational spectra and electronic structure of germatranols (HO) 4 - N Ge(OCH2CH2)nNR3 - N (R = H; N = 1-3) with transannular Gea⋯N bonding

    Journal of Organometallic Chemistry, Vol. 747, pp. 62-68

2011

  1. Effect of substituents and hydrogen bonding on barrier heights in dehydration reactions of carbon and silicon geminal diols

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 41, pp. 18507-18515

2010

  1. Theoretical study of the mechanisms of the hydrolysis and condensation reactions of silicon and titanium alkoxides: Similarities and differences

    Dalton Transactions, Vol. 39, Núm. 30, pp. 6967-6973

2009

  1. DFT predictions of vibrational spectra of titanium tetramethoxide oligomers and the structure of titanium tetraalkoxides in liquid and solid phases

    Vibrational Spectroscopy, Vol. 51, Núm. 2, pp. 218-225

  2. Mechanism of the catalytic activity of nucleophiles in the stepwise hydrolysis and condensation reactions of tetramethoxysilane

    ChemPhysChem, Vol. 10, Núm. 6, pp. 940-945

  3. Role of structures with penta- and hexacoordinate silicon in the nucleophile-catalyzed hydrolysis of tetramethoxysilane

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 5, pp. 841-847

2007

  1. Structure and vibrational spectra of Ti(IV) hydroxides and their clusters with expanded titanium coordination. DFT study

    Journal of Physical Chemistry A, Vol. 111, Núm. 32, pp. 7973-7979

  2. Structure and vibrational spectra of vinyl ether conformers. The comparison of B3LYP and MP2 predictions

    Chemical Physics, Vol. 333, Núm. 2-3, pp. 148-156

2006

  1. Vibrational spectra and structure of methoxysilanes and products of their hydrolysis

    Vibrational Spectroscopy, Vol. 40, Núm. 1, pp. 1-9

2005

  1. Structure and vibrational spectra of dimethylsilanediol and methylsilanetriol dimers

    Chemical Physics Letters, Vol. 412, Núm. 4-6, pp. 359-364

  2. Vibrational spectrum of chlorotrimethylsilane

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 62, Núm. 1-3, pp. 293-301

  3. Vibrational spectrum of methoxytrimethylsilane

    Journal of Molecular Structure

2002

  1. Effect of the silyl substitution on structure and vibrational spectra of hydrogen-bonded networks in dimers, cyclic trimers, and tetramers

    Journal of Physical Chemistry A, Vol. 106, Núm. 47, pp. 11644-11652