output
20092024
most citedRNA/peptide binding driven by electrostatics -- Insight from bi-directional pulling simulations

49 citations

17 papers

math.NA2024★ 5 cited

Generalized upwind summation-by-parts operators and their application to nodal discontinuous Galerkin methods

Jan Glaubitz, Hendrik Ranocha, Andrew R. Winters +3

High-order numerical methods for conservation laws are highly sought after due to their potential efficiency. However, it is challenging to ensure their robustness, particularly fo…

math.NA2020★ 3 cited

A staggered-grid multilevel incomplete LU for steady incompressible flows

Sven Baars, Mark van der Klok, Jonas Thies +1

Algorithms for studying transitions and instabilities in incompressible flows typically require the solution of linear systems with the full Jacobian matrix. Other popular approach…

physics.chem-ph2017★ 27 cited

Statistical Analysis of -Holes: A Novel Complementary View on Halogen Bonding

Michal H. Kolář, Paolo Carloni, Pavel Hobza

To contribute to the understanding of noncovalent binding of halogenated molecules with a biological activity, electrostatic potential (ESP) maps of more than 2,500 compounds were…

cond-mat.str-el2016★ 7 cited

Thermally assisted ordering in Mott insulators

Hunter Sims, Eva Pavarini, Erik Koch

Ginzburg-Landau theory describes phase transitions as the competition between energy and entropy: The ordered phase has lower energy, while the disordered phase has larger entropy.…

cs.CE2016★ 10 cited

High-performance generation of the Hamiltonian and Overlap matrices in FLAPW methods

Edoardo Di Napoli, Elmar Peise, Markus Hrywniak +1

One of the greatest efforts of computational scientists is to translate the mathematical model describing a class of physical phenomena into large and complex codes. Many of these…

math.NA2016★ 5 cited

Derivation and Analysis of Lattice Boltzmann Schemes for the Linearized Euler Equations

Philipp Otte, Martin Frank

We derive Lattice Boltzmann (LBM) schemes to solve the Linearized Euler Equations in 1D, 2D, and 3D with the future goal of coupling them to an LBM scheme for Navier Stokes Equatio…