Journal Article (574)
381.
Journal Article
145 (14), 141103 (2016)
Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations. The Journal of Chemical Physics 382.
Journal Article
28 (43), 433002 (2016)
Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics. Journal of Physics: Condensed Matter 383.
Journal Article
144 (17), 174106 (2016)
C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids. The Journal of Chemical Physics 384.
Journal Article
225 (8-9), pp. 1317 - 1321 (2016)
Modern simulation approaches in soft matter science: From fundamental understanding to industrial applications. European Physical Journal - Special Topics 385.
Journal Article
138 (24), pp. 7610 - 7620 (2016)
Dynamical Disorder in the DNA Hydration Shell. Journal of the American Chemical Society 386.
Journal Article
12 (7), pp. 3008 - 3019 (2016)
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation 387.
Journal Article
84 (12), pp. 1902 - 1913 (2016)
A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site. Proteins: Structure, Function, and Bioinformatics 388.
Journal Article
145 (18), 184901 (2016)
Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations. The Journal of Chemical Physics 389.
Journal Article
94 (5), 054306 (2016)
Long-range interatomic forces can minimize heat transfer: From slowdown of longitudinal optical phonons to thermal conductivity minimum. Physical Review B 390.
Journal Article
225 (8-9), pp. 1505 - 1526 (2016)
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics 391.
Journal Article
12 (48), pp. 9803 - 9820 (2016)
Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. Soft Matter 392.
Journal Article
144 (15), 154907 (2016)
Static and dynamic properties of large polymer melts in equilibrium. The Journal of Chemical Physics 393.
Journal Article
644, pp. 113 - 121 (2016)
Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. Surface Science 394.
Journal Article
12 (1), pp. 36 - 40 (2016)
Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors. Journal of Chemical Theory and Computation 395.
Journal Article
94 (1), 014208 (2016)
Finite-size scaling of charge carrier mobility in disordered organic semiconductors. Physical Review B 396.
Journal Article
145 (4), 044104 (2016)
The relative entropy is fundamental to adaptive resolution simulations. The Journal of Chemical Physics 397.
Journal Article
12 (8), pp. 4067 - 4081 (2016)
Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 398.
Journal Article
12 (7), pp. 3030 - 3039 (2016)
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation 399.
Journal Article
225 (8-9), pp. 1757 - 1774 (2016)
Breaking a virus: Identifying molecular level failure modes of a viral capsid by multiscale modeling. European Physical Journal - Special Topics 400.
Journal Article
120 (9), pp. 5083 - 5100 (2016)
First-Principles Study of the Structural, Electronic, Dynamic, and Mechanical Properties of HOPG and Diamond: Influence of Exchange-Correlation Functionals and Dispersion Interactions. The Journal of Physical Chemistry C