New Publications

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

J. Chem. Phys., (2004) 120, 9903-9906
DOI: 10.1063/1.1756583 Download PDF

Theoretical Study of the Vinyl Allene Oxide to Cyclopent-2-en-1-one Rearrangement:  Mechanism, Torquoselectivity and Solvent Effects

J. Org. Chem., (2004) 69, 3635-3644
DOI: 10.1021/jo049620z Download PDF

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

J. Chem. Phys., (2004) 120, 7939
DOI: 10.1063/1.1690232 Download PDF

The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution

J. Am. Chem. Soc., (2004) 126, 1654–1665
DOI: 10.1021/ja0356277 Download PDF

Design and application of a multicoefficient correlatiomethod for dispersion interactions

J. Chem. Phys., (2004) 120, 590
DOI: 10.1063/1.1630955

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

Int. J. Quantum Chem., (2004) 98, 388-408
DOI: 10.1002/qua.20074 Download PDF

Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer

Phys. Chem. Chem. Phys., (2005) 7, 3070-3079
DOI: 10.1039/B504941E Download PDF

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

J. Chem. Phys., (2003) 119, 2618-2622
DOI: 10.1063/1.1587684 Download PDF

Insights into the regioselectivity and RNA-binding affinity of HIV-1 nucleocapsid protein from linear-scaling quantum methods

J. Mol. Biol., (2003) 330, 993-1004
DOI: 10.1016/S0022-2836(03)00658-2 Download PDF

Hybrid QM/MM study of thio effects in transphosphorylation reactions

J. Am. Chem. Soc., (2003) 125, 7178-7179
DOI: 10.1021/ja035167h Download PDF