Marco Nonella

IR Spectra of Phosphate Ions in Aqueous Solution:  Predictions of a DFT/MM Approach Compared with Observations

Marco Klähn, Gerald Mathias, Carsten Kötting et al. · The Journal of Physical Chemistry A · 2004 · 161 citations

Engineering, Independent Hydration Shells, Absorption Spectroscopy +25

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

Gerald Mathias, Bernhard Egwolf, Marco Nonella et al. · The Journal of Chemical Physics · 2003 · 97 citations

Electrohydrodynamics, Engineering, Computational Chemistry +20

Infrared Spectrum of <i>p</i>-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

Marco Nonella, Gerald Mathias, Paul Tavan · The Journal of Physical Chemistry A · 2003 · 83 citations

Engineering, Computational Chemistry, Chemistry +16

STRUCTURE OF BACTERIORHODOPSIN and in situ ISOMERIZATION OF RETINAL: A MOLECULAR DYNAMICS STUDY*

Marco Nonella, A. Wlndemuth, Klaus Schulten · Photochemistry and Photobiology · 1991 · 60 citations

Bacteriology, Bacteriophage, Molecular Biology +17

Photodissociation dynamics of methylnitrite (CH3O–NO) in the 300–400 nm range: An <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> quantum mechanical study

Steffen Hennig, Volker Engel, Reinhard Schinke et al. · The Journal of Chemical Physics · 1987 · 56 citations

Engineering, Excitation Energy Transfer, No Products +21