검색결과 : 16건
| No. | Article |
|---|---|
| 1 |
Exploring Hamiltonian dielectric solvent molecular dynamics Bauer S, Tavan P, Mathias G Chemical Physics Letters, 612, 20, 2014 |
| 2 |
Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics VandeVondele J, Troster P, Tavan P, Mathias G Journal of Physical Chemistry A, 116(10), 2466, 2012 |
| 3 |
Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution Glaves R, Mathias G, Marx D Journal of the American Chemical Society, 134(16), 6995, 2012 |
| 4 |
IR Spectra of Flavins in Solution: DFT/MM Description of Redox Effects Rieff B, Bauer S, Mathias G, Tavan P Journal of Physical Chemistry B, 115(9), 2117, 2011 |
| 5 |
DFT/MM Description of Flavin IR Spectra in BLUF Domains Rieff B, Bauer S, Mathias G, Tavan P Journal of Physical Chemistry B, 115(38), 11239, 2011 |
| 6 |
Efficiency of exchange schemes in replica exchange Lingenheil M, Denschlag R, Mathias G, Tavan P Chemical Physics Letters, 478(1-3), 80, 2009 |
| 7 |
The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach Babitzki G, Mathias G, Tavan P Journal of Physical Chemistry B, 113(30), 10496, 2009 |
| 8 |
Angular resolution and range of dipole-dipole correlations in water Mathias G, Tavan P Journal of Chemical Physics, 120(9), 4393, 2004 |
| 9 |
IR spectra of phosphate ions in aqueous solution: Predictions of a DFT/MM approach compared with observations Klahn M, Mathias G, Kotting C, Nonella M, Schlitter J, Gerwert K, Tavan P Journal of Physical Chemistry A, 108(29), 6186, 2004 |
| 10 |
A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water Mathias G, Egwolf B, Nonella M, Tavan P Journal of Chemical Physics, 118(24), 10847, 2003 |