Zeitschriftenartikel (568)
381.
Zeitschriftenartikel
84 (12), S. 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 382.
Zeitschriftenartikel
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 383.
Zeitschriftenartikel
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 384.
Zeitschriftenartikel
225 (8-9), S. 1505 - 1526 (2016)
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics 385.
Zeitschriftenartikel
12 (48), S. 9803 - 9820 (2016)
Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. Soft Matter 386.
Zeitschriftenartikel
144 (15), 154907 (2016)
Static and dynamic properties of large polymer melts in equilibrium. The Journal of Chemical Physics 387.
Zeitschriftenartikel
644, S. 113 - 121 (2016)
Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. Surface Science 388.
Zeitschriftenartikel
12 (1), S. 36 - 40 (2016)
Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors. Journal of Chemical Theory and Computation 389.
Zeitschriftenartikel
94 (1), 014208 (2016)
Finite-size scaling of charge carrier mobility in disordered organic semiconductors. Physical Review B 390.
Zeitschriftenartikel
145 (4), 044104 (2016)
The relative entropy is fundamental to adaptive resolution simulations. The Journal of Chemical Physics 391.
Zeitschriftenartikel
12 (8), S. 4067 - 4081 (2016)
Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. Journal of Chemical Theory and Computation 392.
Zeitschriftenartikel
12 (7), S. 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 393.
Zeitschriftenartikel
225 (8-9), S. 1757 - 1774 (2016)
Breaking a virus: Identifying molecular level failure modes of a viral capsid by multiscale modeling. European Physical Journal - Special Topics 394.
Zeitschriftenartikel
120 (9), S. 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 395.
Zeitschriftenartikel
109 (5), 053902 (2016)
Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency: A first principles study. Applied Physics Letters 396.
Zeitschriftenartikel
49 (5), 054001 (2016)
Microencapsulation of soybean oil by spray drying using oleosomes. Journal of Physics D: Applied Physics 397.
Zeitschriftenartikel
12 (38), S. 7995 - 8003 (2016)
Relating side chain organization of PNIPAm with its conformation in aqueous methanol. Soft Matter 398.
Zeitschriftenartikel
93 (2), 023114 (2016)
Transient elasticity and the rheology of polymeric fluids with large amplitude deformations. Physical Review E 399.
Zeitschriftenartikel
93 (2), 023113 (2016)
Transient elasticity and polymeric fluids: Small-amplitude deformations. Physical Review E 400.
Zeitschriftenartikel
8 (10), 347 (2016)
Role of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers. Polymers