Rutgers Main | CIRC | Quantitative Biology   

Timothy J. Giese

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

Acc. Chem. Res., (2014) 47, 2812–2820
DOI: 10.1021/ar500103g Download PDF

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

J. Am. Chem. Soc., (2014) 136, 7789-7792
DOI: 10.1021/ja500180q Download PDF

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

J. Chem. Theory Comput., (2014) 10, 1086–1098
DOI: 10.1021/ct401035t Download PDF

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

J. Chem. Theory Comput., (2014) 10, 1538–1545
DOI: 10.1021/ct401013s Download PDF

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

J. Chem. Theory Comput., (2013) 9, 1417-1427
DOI: 10.1021/ct3010134 Download PDF

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

J. Phys Chem. A, (2012) 116, 9131-9141
DOI: 10.1021/jp306239c Download PDF

Density-functional expansion methods: Grand challenges

Theory. Chem. Acc., (2012) 131, 1145-1161
DOI: 10.1007/s00214-012-1145-7 Download PDF

Density-functional expansion methods: Generalization of the auxiliary basis

J. Chem. Phys., (2011) 134, 194103
DOI: 10.1063/1.3587052 Download PDF

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

J. Comput. Chem., (2008) 29, 1895-1904
DOI: 10.1002/jcc.20946 Download PDF