Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique (2022) Jain Y, Ries M, Pfaller S, Müller-Plathe F Journal article An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks (2021) Livraghi M, Höllring K, Wick C, Smith DM, Smith AS Journal article, Original article Hydration Structure and Dynamics of Inhibitor-Bound HIV-1 Protease. (2018) Leidner F, Kurt YN, Paulsen J, Muller Y, Schiffer C Journal article Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential (2017) Kriebel M, Sharapa D, Clark T Journal article Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory (2017) Sharapa D, Margraf JT, Heßelmann A, Clark T Journal article SIRAH: A structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics (2015) Darré L, Machado MR, Brandner Giménez A, González HC, Ferreira S, Pantano SF Journal article, Original article Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission (2015) Brana Coto P, Sharifzadeh S, Neaton JB, Thoss M Journal article Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals (2014) Brkljaca Z, Malis M, Smith DM, Smith AS Journal article, Original article Going backward: A flexible geometric approach to reverse transformation from coarse grained to atomistic models (2014) Wassenaar T, Pluhackova K, Böckmann R, Marrink SJ, Tieleman P Journal article, Original article On the short-range behavior of correlated pair functions from the adiabatic-connection fluctuation-dissipation theorem of density-functional theory (2013) Heßelmann A, Görling A Journal article, Original article