| 1. |
M. Swart and P.Th. van Duijnen
"DRF90: a Polarizable Force Field" Molec. Simul. 2006, 32, 471-484: [abstract] |
| 2. |
P.Th. van Duijnen and M. Swart
"Molecular and atomic polarizabilities : Thole's model Revisited" J. Phys. Chem. A 1998, 102, 2399-2407: [abstract] |
| 3. |
B.T. Thole
"Molecular polarisabilities calculated with a modified dipole interaction" Chem. Phys. 1981, 59, 341-350: [abstract] |
| 4. |
A.H. de Vries, P.Th. van Duijnen, R.W.J. Zijlstra and M. Swart
"Thole's interacting polarizability model in computational chemistry practice" J. El. Spectr. Rel. Phen. 1997, 86, 49-56: [abstract] |
| 5. |
M. Swart, P.Th. van Duijnen and J.G. Snijders
"Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results" J. Mol. Str. (THEOCHEM) 1999, 458, 11-17: [abstract] |
| 6. |
P.Th. van Duijnen, F.C. Grozema and M. Swart
"Some applications of the Direct Reaction Field approach" J. Mol. Str. (THEOCHEM) 1999, 464, 191-198: [abstract] |
| 7. |
P.Th. van Duijnen, M. Swart and F.C. Grozema
"QM/MM calculation of (hyper-)polarizabilities with the Direct Reaction Field approach" ACS Symp. Series 1999, 712, 220-232: [abstract] |
| 8. |
R.W.J. Zijlstra, F.C. Grozema, M. Swart, B.L. Feringa and P.Th. van Duijnen
"Solvent induced charge separation in the excited states of symmetrical ethylene: A Direct Reaction Field study" J. Phys. Chem. A 2001, 105, 3583-3590: [abstract] |
| 9. |
P.Th. van Duijnen, A.H. de Vries, M. Swart and F.C. Grozema
"Polarizabilities in the Condensed Phase and the Local Fields Problem. A Direct Reaction Field formulation" J. Chem. Phys. 2002, 117, 8442-8453: [abstract] |
| 10. |
M. Swart, J.G. Snijders and P.Th. van Duijnen
"Polarizabilities of amino acid residues" J. Comp. Meth. Sci. Engin. 2004, 4, 419-425: [abstract] |
| 11. |
L. Jensen, M. Swart and P.Th. van Duijnen
"Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model" J. Chem. Phys. 2005, 122, 034103: [abstract] |
| 12. |
F.C. Grozema, M. Swart, R.W.J. Zijlstra, J.J. Piet, L.D.A. Siebbeles and P.Th. van Duijnen
"QM/MM study of the role of the solvent in the formation of the charge separated excited state in 9,9'-bianthryl" J. Am. Chem. Soc. 2005, 127, 11019-11028: [abstract] [supp.info] |
| 13. |
L. Jensen, M. Swart, P.Th. van Duijnen, and J. Autschbach
"The circular dichroism spectrum of [Co(en)3]3+ in water: A Discrete Solvent Reaction Field study" Int. J. Quant. Chem 2006, 106, 2479-2488: [abstract] |
| 14. |
P.Th. van Duijnen, M. Swart and L. Jensen
"The Discrete Reaction Field approach for calculating solvent effects" Book chapter in "Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications"; Springer Series "Challenges and Advances in Computational Chemistry and Physics", Vol. 6; S. Canuto (Ed.); Springer, 2008, p. 39-102: [Table-Of-Contents] |
| 15. |
P.Th. van Duijnen and M. Swart
"On the 'Atomic' Polarizabilities in Small Sin Clusters and the dielectric constant of 'bulk' silicon." J. Phys. Chem. C (Mark Ratner Festschrift) 2010, 114, 20547-20555: [abstract] |
| 16. |
M. Swart and P.Th. van Duijnen
"Atomic radii in molecules for use in a polarizable force field" Int. J. Quant. Chem. (Canuto issue) 2011, 111, 1763-1772: [abstract] |
| 17. |
M. Swart, M. Güell and M. Solà
"A multi-scale approach to spin crossover in Fe(II) compounds" Phys. Chem. Chem. Phys. (Multiscale Modeling issue) 2011, 13, 10449-10456: [abstract] |