New Publications

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

Quantum Mechanical Characterization of Nucleic Acids in Solution:  A Linear-Scaling Study of Charge Fluctuations in DNA and RNA

J. Phys. Chem. B, (2002) 106, 7693-7703
DOI: 10.1021/jp0146667 Download PDF

Spectroscopic Properties of Tyrosyl Radicals in Dipeptides

J. Am. Chem. Soc., (2002) 124, 5496-5505
DOI: 10.1021/ja0164327 Download PDF

Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A

Int. J. Quantum Chem., (2002) 86, 10-26
DOI: 10.1002/qua.1601 Download PDF

Electronic structure properties of solvated biomolecules: a quantum approach for macromolecular characterization

J. Comput. Chem., (2000) 21, 1562-1571
DOI: 10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E Download PDF

A Smooth Solvation Potential Based on the Conductor-Like Screening Model

J. Phys. Chem. A, (1999) 103, 11060-11079
DOI: 10.1021/jp992097l Download PDF

Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solution

ACS Symposium Series, (1998) 712, 275-287
DOI: 10.1021/bk-1998-0712.ch018 Download PDF