A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method |

A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations |

Quantum mechanical force fields for condensed phase molecular simulations |

Divalent Metal Ion Activation of a Guanine General Base in the Hammerhead Ribozyme: Insights from Molecular Simulations |

Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation |

VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions |

A Modified Divide-and-Conquer Linear-Scaling Quantum Force Field with Multipolar Charge Densities |

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations |

Nucleic acid reactivity: challenges for next-generation semiempirical quantum models |

Multipolar Ewald Methods. II. Applications Using a Quantum Mechanical Force Field |

Multipolar Ewald Methods. I. Theory, Accuracy, and Performance |

Mechanistic insights into RNA transphosphorylation from kinetic isotope effects and linear free energy relationships of model reactions |

Recent advances toward a general purpose linear-scaling quantum force field |

Evidence for the role of active site residues in the hairpin ribozyme from molecular simulations along the reaction path |

Improvement of DNA and RNA sugar pucker profiles from semiempirical quantum methods |

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions |

A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields |

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization |

Density-functional expansion methods: Grand challenges |

Density-functional expansion methods: Generalization of the auxiliary basis |

Unraveling the mechanisms of ribozyme catalysis with multi-scale simulations |

Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities |

Spherical tensor gradient operator method for integral rotation: A simple, efficient, and extendable alternative to Slater-Koster tables |

Contracted auxiliary Gaussian basis integral and derivative evaluation |

Charge-dependent model for many-body polarization, exchange and dispersion interactions in hybrid QM/MM calculations |

Simulations of phosphoryl transfer reactions using multi-scale quantum models |

QCRNA 1.0: A database of quantum calculations for RNA catalysis |

A semiempirical quantum model for hydrogen bonded nucleic acid base pairs |

Improvement of semiempirical response properties with charge-dependent response density |

Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits |

Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fields |

Design and application of a multicoefficient correlatiomethod for dispersion interactions |

High-level ab initio methods for calculation of accurate potential energy surfaces of van der Waals complexes |

Examination of the correlation energy and second virial coefficients from accurate ab initio calculations of rare-gas dimers |