Pure and Applied Chemistry

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• Lutz Oliver M.D., Messner Christoph B., Hofer Thomas S., Canaval Lorenz R., Bonn Guenther K., Huck Christian W.: Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies. Chemical Physics 2014, 435, 21. <http://dx.doi.org/10.1016/j.chemphys.2014.03.003>
• Bulo Rosa E., Michel Carine, Fleurat-Lessard Paul, Sautet Philippe: Multiscale Modeling of Chemistry in Water: Are We There Yet?. J. Chem. Theory Comput. 2013, 9, 5567. <http://dx.doi.org/10.1021/ct4005596>
• Tirler Andreas O., Weiss Alexander K. H., Hofer Thomas S.: A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution. J. Phys. Chem. B 2013, 117, 16174. <http://dx.doi.org/10.1021/jp407179s>
• Lutz Oliver M. D., Messner Christoph B., Hofer Thomas S., Glätzle Matthias, Huck Christian W., Bonn Günther K., Rode Bernd M.: Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment. J. Phys. Chem. Lett. 2013, 4, 1502. <http://dx.doi.org/10.1021/jz400288c>
• Weiss Alexander K. H., Hofer Thomas S.: Urea in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). Mol. BioSyst. 2013, 9, 1864. <http://dx.doi.org/10.1039/c3mb25522k>
• Hitzenberger Manuel, Hofer Thomas S., Weiss Alexander K. H.: Solvation properties and behaviour of lutetium(III) in aqueous solution—A quantum mechanical charge field (QMCF) study. J. Chem. Phys. 2013, 139, 114306. <http://dx.doi.org/10.1063/1.4820879>
• Gong LiDong: Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems. Sci. China Chem. 2012, 55, 2471. <http://dx.doi.org/10.1007/s11426-012-4787-3>
• Lutz Oliver M.D., Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach. Chemical Physics Letters 2012, 536, 50. <http://dx.doi.org/10.1016/j.cplett.2012.03.065>
• Lutz Oliver M.D., Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Computational study of the cerium(III) ion in aqueous environment. Chemical Physics Letters 2012, 539-540, 50. <http://dx.doi.org/10.1016/j.cplett.2012.05.023>
• Weiss Alexander K. H., Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.: Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). PCCP 2012, 14, 7012. <http://dx.doi.org/10.1039/c2cp23497a>
• 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>