Voronoi dipole moments for the simulation of bulk phase vibrational spectra

FOHI-D: An iterative Hirshfeld procedure including atomic dipoles

(2014) D. Geldof et al.   JOURNAL OF CHEMICAL PHYSICS

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

(2014) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures

(2014) Martin Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer

(2014) Oldamur Hollóczki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

(2013) Quan Wan et al.   Journal of Chemical Theory and Computation

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensiveab initioMolecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part

(2013) Martin Brehm et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1

(2012) Martin Brehm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ionic liquids studied across different scales: A computational perspective

(2011) Katharina Wendler et al.   FARADAY DISCUSSIONS

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Depolarization of water in protic ionic liquids

(2011) Stefan Zahn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic radii in molecules for use in a polarizable force field

(2010) Marcel Swart et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

VORO++: A three-dimensional Voronoi cell library in C++

(2009) Chris H. Rycroft   CHAOS

Consistent van der Waals Radii for the Whole Main Group

(2009) Manjeera Mantina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

(2008) Timothy C. Lillestolen et al.   CHEMICAL COMMUNICATIONS