Publications of J. Schmidt

Dommert, F.; Schmidt, J.; Krekeler, C.; Zhao, Y. Y.; Berger, R.; Delle Site, L.; Holm, C.: Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties. Journal of Molecular Liquids 152 (1-3), pp. 2 - 8 (2010)

Krekeler, C.; Dommert, F.; Schmidt, J.; Zhao, Y. Y.; Holm, C.; Berger, R.; Delle Site, L.: Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk. Physical Chemistry Chemical Physics 12 (8), pp. 1817 - 1821 (2010)

Schmidt, J.; Krekeler, C.; Dommert, F.; Zhao, Y. Y.; Berger, R.; Delle Site, L.; Holm, C.: Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride. Journal of Physical Chemistry B 114 (18), pp. 6150 - 6155 (2010)

Schmidt, J.; VandeVondele, J.; Kuo, I. F. W.; Sebastiani, D.; Siepmann, J. I.; Hutter, J.; Mundy, C. J.: Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry B 113 (35), pp. 11959 - 11964 (2009)

Zänker, P. P.; Schmidt, J.; Schmiedeskamp, J.; Acosta, R. H.; Spiess, H. W.: Diffusion spin echo suppression in the presence of inhomogeneous gradients. Chemical Physics Letters 481 (1-3), pp. 137 - 141 (2009)

Dommert, F.; Schmidt, J.; Qiao, B. F.; Zhao, Y. Y.; Krekeler, C.; Delle Site, L.; Berger, R.; Holm, C.: A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations. Journal of Chemical Physics 129 (22), 224501 (2008)

Krekeler, C.; Schmidt, J.; Zhao, Y. Y.; Qiao, B. F.; Berger, R.; Holm, C.; Delle Site, L.: Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches. Journal of Chemical Physics 129 (17), 174503 (2008)

Schmidt, J.; Hutter, J.; Spiess, H. W.; Sebastiani, D.: Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles. ChemPhysChem 9 (16), pp. 2313 - 2316 (2008)

Zänker, P. P.; Schmidt, J.; Schmiedeskamp, J.; Acosta, R. H.; Spiess, H. W.: Spin echo formation in the presence of stochastic dynamics. Physical Review Letters 99 (26), 263001 (2007)

Kastler, M.; Schmidt, J.; Pisula, W.; Sebastiani, D.; Müllen, K.: From armchair to zigzag peripheries in nanographenes. Journal of the American Chemical Society 128 (29), pp. 9526 - 9534 (2006)

Schmidt, J.; Hoffmann, A.; Spiess, H. W.; Sebastiani, D.: Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR. The Journal of Physical Chemistry B 110 (46), pp. 23204 - 23210 (2006)

Schmidt, J.; Sebastiani, D.: Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen-bonded systems from first principles. The Journal of Chemical Physics 123 (7), 074501 (2005)

Schmidt, J.: Quantum effects and dynamics in Hydrogen-bonded sytems: a first-principles approach to spectroscopic experiments. Dissertation, Johannes Gutenberg Universität, Mainz (2007)

Schmidt, J.: Analyse experimenteller NMR-Parameter in Festkörpern mittels Computersimulation. Diploma, Johannes Gutenberg-Universität, Mainz (2004)