P
P.Th. van Duijnen
Researcher at University of Groningen
Publications - 14
Citations - 538
P.Th. van Duijnen is an academic researcher from University of Groningen. The author has contributed to research in topics: Ab initio & Water dimer. The author has an hindex of 11, co-authored 14 publications receiving 523 citations.
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Journal ArticleDOI
Implementation of reaction field methods in quantum-chemistry computer codes
A. H. de Vries,P.Th. van Duijnen,A. H. Juffer,J.A.C. Rullmann,J. P. Dijkman,H. Merenga,B. T. Thole +6 more
TL;DR: The embedding of a quantum mechanically described subsystem by classical representations of its surroundings is reviewed and expressions are given for the self‐consistent coupling between the classical partitions (dipole polarizabilities and boundary surface dipoles and charges).
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The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer
B. T. Thole,P.Th. van Duijnen +1 more
TL;DR: In this paper, the authors compared the induction and dispersion terms obtained from quantum-mechanical calculations with a direct reaction field hamiltonian to second order perturbation theory expressions.
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Theoretical and experimental studies of the opto-electronic properties of positively charged oligo (phenylene vinylene)s: Effects of chain length and alkoxy substitution
Ferdinand C. Grozema,Luis P. Candeias,Marcel Swart,P.Th. van Duijnen,J. Wildeman,G. Hadziioanou,L. D. A. Siebbeles,John M. Warman +7 more
TL;DR: In this article, a combined experimental and quantum chemical study of the geometry and opto-electronic properties of unsubstituted and dialkoxy-sustituted phenylene-vinylene oligomers (PV's) is presented.
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DRF90: a polarizable force field
Marcel Swart,P.Th. van Duijnen +1 more
TL;DR: In this paper, the authors report the latest extension of the DRF approach, which consists of the gradient of the completely classical energy expressions of this otherwise QM/MM method, which can be used in (completely classical) molecular dynamics (MD) simulations and geometry optimizations, that can be followed by a number of single point QM orMM calculations on configurations obtained in these simulations/optimizations.
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Active-site α-helix in papain and the stability of the ion pair RS− ··· ImH+.Ab initio molecular orbital study
TL;DR: In this article, it is shown that α-helices are essential parts of enzymes and that they play a significant role in the catalytic process of the enzyme, and an explanation is given for the anomalies in measured pK values for these residues.