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Pure Appl. Chem., 2006, Vol. 78, No. 3, pp. 525-539

http://dx.doi.org/10.1351/pac200678030525

How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

Bernd M. Rode* and Thomas S. Hofer

Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020, Innsbruck, Austria

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  • Moin Syed Tarique, Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. J Comput Chem 2011, 32, 886. <http://dx.doi.org/10.1002/jcc.21670>
  • Moin Syed Tarique, Lim Len Herald V., Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation. Inorg Chem 2011, 50, 3379. <http://dx.doi.org/10.1021/ic102240p>
  • Bustamante Marcía, Valencia Israel, Castro Miguel: Theoretical Study of [Ni (H2O)n]2+(H2O)m (n ≤ 6, m ≤ 18). J Phys Chem A 2011, 115, 4115. <http://dx.doi.org/10.1021/jp108503e>
  • Weiss Alexander K. H., Hofer Thomas S., Randolf Bernhard R., Bhattacharjee Anirban, Rode Bernd M.: Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). Phys Chem Chem Phys 2011, 13, 12173. <http://dx.doi.org/10.1039/c1cp20669a>
  • San-Román María Luisa, Hernández-Cobos Jorge, Saint-Martin Humberto, Ortega-Blake Iván: A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials. Theor Chem Acc 2010, 126, 197. <http://dx.doi.org/10.1007/s00214-009-0644-7>
  • Frick Robert J., Hofer Thomas S., Pribil Andreas B., Randolf Bernhard R., Rode Bernd M.: Structure and dynamics of the UO+2 ion in aqueous solution: an ab initio QMCF-MD study. Phys Chem Chem Phys 2010, 12, 11736. <http://dx.doi.org/10.1039/c003169k>
  • Śmiechowski Maciej, Stangret Janusz: Vibrational spectroscopy of semiheavy water (HDO) as a probe of solute hydration. Pure and App Chemis 2010, 1. <http://dx.doi.org/10.1351/PAC-CON-09-10-14>
  • Azam S. Sikander, Lim Len Herald V., Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J Comput Chem 2009, NA. <http://dx.doi.org/10.1002/jcc.21315>
  • Sikander Azam S., Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Germanium(II) in water: An unusual hydration structure results of a QMCF MD simulation. chem phys letts 2009, 470, 85. <http://dx.doi.org/10.1016/j.cplett.2009.01.041>
  • de Almeida Katia Júlia, Murugan N. Arul, Rinkevicius Zilvinas, Hugosson Håkan Wilhelm, Vahtras Olav, Ågren Hans, Cesar Amary: Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(ii) aqua complexes. Phys Chem Chem Phys 2009, 11, 508. <http://dx.doi.org/10.1039/b806423g>
  • Duvail Magali, Vitorge Pierre, Spezia Riccardo: Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: A molecular dynamics study of structure and dynamics of the whole series. J Chem Phys 2009, 130, 104501. <http://dx.doi.org/10.1063/1.3081143>
  • van der Kamp Marc W., Mulholland Adrian J.: Computational enzymology: insight into biological catalysts from modelling. Nat Prod Rep 2008, 25, 1001. <http://dx.doi.org/10.1039/b600517a>
  • Duvail Magali, Souaille Marc, Spezia Riccardo, Cartailler Thierry, Vitorge Pierre: Pair interaction potentials with explicit polarization for molecular dynamics simulations of La[sup 3+] in bulk water. J Chem Phys 2007, 127, 034503. <http://dx.doi.org/10.1063/1.2751503>