Timothy J. Giese

Associate Research Professor
University of Minnesota - Ph.D. Chemical Physics (2005)
About Me: 

Linear-scaling electronic structure methods Linear-scaling electrostatic algorithms Multipolar interactions and polarizability My webpage

Giese Publications

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