A "black-box" re-weighting analysis can correct flawed simulation data, after the fact
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
A Brief Review on Results and Computational Algorithms for Minimizing the Lennard-Jones Potential
A central partition of molecular conformational space. I. Basic structures
A Central Partition of Molecular Conformational Space. IV. Extracting information from the graph of cells
A Central Partition of Molecular Conformational Space. V. The Hypergraph of 3D Partition Sequences
A Central Partition of Molecular Conformational Space.III. Combinatorial Determination of the Volume Spanned by a Molecular System
A circular polymer chain in a gel - the reduction of the state space
A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space
A comparison of a few numerical schemes for the integration of stochastic differential equations in the Stratonovich interpretation
A comparison of spectral element and finite difference methods using statically refined nonconforming grids for the MHD island coalescence instability problem
A comparison of the static and dynamic properties of a semi-flexible polymer using lattice-Boltzmann and Brownian dynamics simulations
A Comparison of Two Shallow Water Models with Non-Conforming Adaptive Grids: classical tests
A Complexity O(1) Priority Queue for Event Driven Molecular Dynamics Simulations
A computed line list for the H2D+ molecular ion
A Consistent Computational Time-Dependent Electron-Exchange Theory With Non-Redundant Time Evolution
A Continuous Model of Computation
A Deficiency Problem of the Least Squares Finite Element Method for Solving Radiative Transfer in Strongly Inhomogeneous Media
A deterministic numerical model for the nonlinear Boltzmann equation
A Dipole Polarizable Potential for Reduced and Doped CeO$_2$ from First-Principles