New Publications

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

Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus

Theor. Chem. Acc., (2003) 109, 149-159
DOI: 10.1007/s00214-002-0422-2 Download PDF

Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001)

Theor. Chem. Acc., (2003) 109, 99
DOI: 10.1007/s00214-002-0414-2 Download PDF

Fast approximate methods for calculating nucleic acid base pair interaction energies

J. Comput. Chem., (2003) 24, 57-67
DOI: 10.1002/jcc.10150 Download PDF

Time-dependent density functional theory calculations of molecular static and dynamic polarizabilities, cauchy coefficients and their anisotropies with atomic numerical basis functions 

J. Mol. Struct. (Theochem.), (2002) 591, 255-266
DOI: 10.1016/S0166-1280(02)00246-4 Download PDF