R
Remco W. A. Havenith
Researcher at University of Groningen
Publications - 198
Citations - 5594
Remco W. A. Havenith is an academic researcher from University of Groningen. The author has contributed to research in topics: Valence bond theory & Ab initio. The author has an hindex of 39, co-authored 183 publications receiving 4839 citations. Previous affiliations of Remco W. A. Havenith include Ghent University & University of Georgia.
Papers
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Journal ArticleDOI
The GAMESS-UK electronic structure package: algorithms, developments and applications
Martyn F. Guest,Ian J. Bush,Hubertus J. J. van Dam,Paul Sherwood,Jens M. H. Thomas,Joop H. van Lenthe,Remco W. A. Havenith,John Kendrick +7 more
TL;DR: Gamess-UK as mentioned in this paper is an ab initio quantum chemistry package that offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms.
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Strategy for Enhancing the Dielectric Constant of Organic Semiconductors Without Sacrificing Charge Carrier Mobility and Solubility
Solmaz Torabi,Fatemeh Jahani,Ineke Van Severen,Catherine Kanimozhi,Satish Patil,Remco W. A. Havenith,Remco W. A. Havenith,Ryan C. Chiechi,Laurence Lutsen,Dirk Vanderzande,Dirk Vanderzande,Thomas J. Cleij,Thomas J. Cleij,Jan C. Hummelen,L. Jan Anton Koster +14 more
TL;DR: In this paper, a strategy to enhance epsilon(r) of well-known donors and acceptors without breaking conjugation, degrading charge carrier mobility or altering the transport gap was introduced.
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Consequences of N,C,N'- and C,N,N'-coordination modes on electronic and photophysical properties of cyclometalated aryl ruthenium(II) complexes.
S.H. Wadman,Martin Lutz,Duncan M. Tooke,A. L. Spek,František Hartl,Remco W. A. Havenith,G.P.M. van Klink,G. van Koten +7 more
TL;DR: Using trends obtained from redox potentials, emission energies, IR spectroelectrochemical responses, and the character of the lowest unoccupied molecular orbitals from DFT studies, it is shown that the first reduction process and luminescence are associated with the ester-substituted C,N,N'-cyclometalated ligand.
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Current Densities of Localized and Delocalized Electrons in Molecules
TL;DR: In this paper, Hartree−Fock et al. showed that intrinsically localized orbitals support local, closed-loop circulations, whereas attempts to impose localization on intrinsically delocalized orbitals yield unphysical, open-ended flowlines.
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Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations
Riccardo Alessandri,Jaakko J. Uusitalo,Alex H. de Vries,Remco W. A. Havenith,Siewert J. Marrink +4 more
TL;DR: A method to generate atom-resolved morphologies of BHJs which conforms to these requirements and can help reduce the parameter space which has to be explored before obtaining optimal morphologies not only for BHJ solar cells but also for any other solution-processed soft matter device.