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OnderzoekZernike (ZIAM)THCHEHavenith Group

Publications

2018

Arvanitidis, A. G., Lim, K. Z., Havenith, R. W. A., & Ceulemans, A. (2018). Valence bonds in elongated boron clusters. International Journal of Quantum Chemistry, 118(13), [e25575]. DOI: 10.1002/qua.25575
Sami, S., Haase, P. A. B., Alessandri, R., Broer, R., & Havenith, R. W. A. (2018). Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study. The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory, 122(15), 3919-3926. DOI: 10.1021/acs.jpca.8b01348
Acke, G., Van Damme, S., Havenith, R. W. A., & Bultinck, P. (2018). Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions. Journal of Computational Chemistry, 39(9), 511-519. DOI: 10.1002/jcc.25095
Bosma, T., Lof, G. J. J., Gilardoni, C. M., Zwier, O. V., Hendriks, F., Ellison, A., ... Wal, C. H. V. D. (2018). Identification and tunable optical coherent control of transition-metal spins in silicon carbide. ArXiv.

2017

Marashdeh, A., Tiesma, T., van Velzen, N. J. C., Harder, S., Havenith, R. W. A., De Hosson, J. T. M., & van Dorp, W. F. (2017). The rational design of a Au(I) precursor for focused electron beam induced deposition. Beilstein Journal of Nanotechnology, 8, 2753-2765. DOI: 10.3762/bjnano.8.274
Qiu, L., Liu, J., Alessandri, R., Qiu, X., Koopmans, M., Havenith, R. W. A., ... Hummelen, J. C. (2017). Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics. Journal of Materials Chemistry A, 5(40), 21234-21241. DOI: 10.1039/c7ta06609k
Wibowo, M., Broer, R., & Havenith, R. W. A. (2017). A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission. Computational and Theoretical Chemistry, 1116, 190-194. DOI: 10.1016/j.comptc.2017.03.013
Rashid, Z., van Lenthe, J. H., & Havenith, R. W. A. (2017). Bonding in B-2 and B-2(+): Insights from full configuration interaction and valence bond studies. Computational and Theoretical Chemistry, 1116, 92-95. DOI: 10.1016/j.comptc.2017.02.001
Kamminga, M. E., De Wijs, G., Havenith, R. W. A., Blake, G. R., & Palstra, T. T. M. (2017). The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds. Inorganic Chemistry, 56(14), 8408-8414. DOI: 10.1021/acs.inorgchem.7b01096, 10.1021/acs.inorgchem.7b01096
Alessandri, R., Uusitalo, J. J., De Vries, A. H., Havenith, R. W. A., & Marrink, S. J. (2017). Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations. Journal of the American Chemical Society, 139 (10), 3697–3705. [jacs.6b11717]. DOI: 10.1021/jacs.6b11717
de Wijs, G. A., Laskowski, R., Blaha, P., Havenith, R. W. A., Kresse, G., & Marsman, M. (2017). NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. Journal of Chemical Physics, 146(6), [064115]. DOI: 10.1063/1.4975122
Marchione, D., Izquierdo, M. A., Bistoni, G., Havenith, R. W. A., Macchioni, A., Zuccaccia, D., ... Belpassi, L. (2017). C-13 NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I) Complexes. Chemistry, 23(11), 2722-2728. DOI: 10.1002/chem.201605502

2016

Khan, H. M., Grauffel, C., Broer, R., MacKerell, A. D., Havenith, R. W. A., & Reuter, N. (2016). Improving the Force Field Description of Tyrosine-Choline Cation-pi Interactions: QM Investigation of Phenol-N(Me)(4)(+) Interactions. Journal of Chemical Theory and Computation, 12(11), 5585-5595. DOI: 10.1021/acs.jctc.6b00654
Tempelaar, R., Koster, L. J. A., Havenith, R. W. A., Knoester, J., & Jansen, T. L. C. (2016). Charge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials (vol 7, pg 198, 2016). The Journal of Physical Chemistry Letters, 7(18), 3659-3659. DOI: 10.1021/acs.jpclett.6b01956
de Gier, H. D., Jahani , F., Broer, R., Hummelen, J. C., & Havenith, R. W. A. (2016). Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues. The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory, 120(27), 4664-4671. DOI: 10.1021/acs.jpca.5b09279
Hung Tan Pham, . U., Lim, K. Z., Havenith, R. W. A., & Minh Tho Nguyen, . N. V. (2016). Aromatic character of planar boron-based clusters revisited by ring current calculations. PPCP : Physical Chemistry Chemical Physics, 18(17), 11919-11931. DOI: 10.1039/c5cp07391j
Van Damme, S., Acke, G., Havenith, R. W. A., & Bultinck, P. (2016). Can the current density map topology be extracted from the nucleus independent chemical shifts? PPCP : Physical Chemistry Chemical Physics, 18(17), 11746-11755. DOI: 10.1039/c5cp07170d
Matias, A. S., Havenith, R. W. A., Alcami, M., & Ceulemans, A. (2016). Is C-50 a superaromat? Evidence from electronic structure and ring current calculations. PPCP : Physical Chemistry Chemical Physics, 18(17), 11653-11660. DOI: 10.1039/c5cp04970a
Duke, B. J., & Havenith, R. W. A. (2016). Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen. Theoretical Chemistry Accounts, 135(3), 1-13. [82]. DOI: 10.1007/s00214-016-1831-y
Tempelaar, R., Koster, L. J. A., Havenith, R. W. A., Knoester, J., & Jansen, T. L. C. (2016). Charge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials. The Journal of Physical Chemistry Letters, 7(1), 198-203. DOI: 10.1021/acs.jpclett.5b02580
Zheng, S., Reintjens, N. R. M., Siegler, M. A., Roubeau, O., Bouwman, E., Rudavskyi, A., ... Bonnet, S. (2016). Stabilization of the Low-Spin State in a Mononuclear Iron(II) Complex and High-Temperature Cooperative Spin Crossover Mediated by Hydrogen Bonding. Chemistry, 22(1), 331-339. DOI: 10.1002/chem.201503119

2015

Caretta, A., Donker, M. C., Perdok, D. W., Abbaszadeh, D., Polyakov, A. O., Havenith, R. W. A., ... van Loosdrecht, P. H. M. (2015). Measurement of the acoustic-to-optical phonon coupling in multicomponent systems. Physical Review. B: Condensed Matter and Materials Physics, 91(5), [054111]. DOI: 10.1103/PhysRevB.91.054111
Gibson, C. M., Havenith, R. W. A., Fowler, P. W., & Jenneskens, L. W. (2015). Planar Homotropenylium Cation: A Transition State with Reversed Aromaticity. Journal of Organic Chemistry, 80(3), 1395-1401. DOI: 10.1021/jo502179k
Radenkovic, S., Tosovic, J., Havenith, R. W. A., & Bultinck, P. (2015). Ring Currents in Benzo- and Benzocyclobutadieno-Annelated Biphenylene Derivatives. Chemphyschem, 16(1), 216-222. DOI: 10.1002/cphc.201402468
Torabi, S., Jahani, F., Van Severen, I., Kanimozhi, C., Patil, S., Havenith, R. W. A., ... Koster, L. J. A. (2015). Strategy for Enhancing the Dielectric Constant of Organic Semiconductors Without Sacrificing Charge Carrier Mobility and Solubility. Advanced Functional Materials, 25(1), 150-157. DOI: 10.1002/adfm.201402244
de Gier, H. D., Braam, H., & Havenith, R. (2015). On the relation between local and charge-transfer exciton bindingenergies in organic photovoltaic materials. Proceedings of SPIE, 9567, [9567ON]. DOI: 10.1117/12.2187872

2014

van Duijnen, P., de Gier, H. D., Broer, R., & Havenith, R. W. A. (2014). The behaviour of charge distributions in dielectric media. Chemical Physics Letters, 615, 83-88. DOI: 10.1016/j.cplett.2014.10.003
de Gier, H. D., Rietberg, B. J., Broer, R., & Havenith, R. W. A. (2014). Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers. Computational and Theoretical Chemistry, 1040, 202-211. DOI: 10.1016/j.comptc.2014.03.002
van Walree, C. A., Dabirian, R., Lutz, M., Spek, A. L., Jenneskens, L. W., & Havenith, R. W. A. (2014). Molecular and solid state structure of 4,4 '-bis(tetrahydrothiopyranyl) (vol 1036, pg 115, 2013). Journal of Molecular Structure, 1065, 262-262. DOI: 10.1016/j.molstruc.2014.02.049
Rudavskyi, A., Sousa, C., de Graaf, C., Havenith, R. W. A., & Broer-Braam, H. (2014). Computational approach to the study of thermal spin crossover phenomena. Journal of Chemical Physics, 140(18), [184318]. DOI: 10.1063/1.4875695
Rudavskyi, A., Broer, R., Etinski, M., de Graaf, C., Havenith, R. N. A., Marian, C. M., ... Tatchen, J. (2014). Analysis of the spin crossover mechanism in Fe(II) complexes. Abstracts of Papers of the American Chemical Society, 247.
Caretta, A., Miranti, R., Havenith, R. W. A., Rampi, E., Donker, M. C., Blake, G. R., ... van Loosdrecht , P. (2014). Low-frequency Raman study of the ferroelectric phase transition in a layered CuCl4-based organic-inorganic hybrid. Physical Review B, 89(2), 024301-1-024301-9. [024301]. DOI: 10.1103/PhysRevB.89.024301
Lillington, M., Havenith, R. W. A., Fowler, P. W., Baker, J., & Jenneskens, L. W. (2014). The homotropenylium cation: a system with a pinched pi ring current. PPCP : Physical Chemistry Chemical Physics, 16(23), 11566-11572. DOI: 10.1039/c4cp01075b
Sergentu, D-C., Maurice, R., Havenith, R. W. A., Broer, R., & Roca-Sanjuan, D. (2014). Computational determination of the dominant triplet population mechanism in photoexcited benzophenone. PPCP : Physical Chemistry Chemical Physics, 16(46), 25393-25403. DOI: 10.1039/c4cp03277b
de Gier, H. D., Broer, R., & Havenith, R. W. A. (2014). Non-innocent side-chains with dipole moments in organic solar cells improve charge separation. PPCP : Physical Chemistry Chemical Physics, 16(24), 12454-12461. DOI: 10.1039/c4cp01070a
Voortman, T. P., de Gier, H. D., Havenith, R. W. A., & Chiechi, R. C. (2014). Stabilizing cations in the backbones of conjugated polymers. Journal of Materials Chemistry C, 2(17), 3407-3415. DOI: 10.1039/c3tc32204a

2013

Truong Ba Tai, . N. V., Havenith, R. W. A., Teunissen, J. L., Dok, A. R., Hallaert, S. D., Minh Tho Nguyen, . N. V., & Ceulemans, A. (2013). Particle on a Boron Disk: Ring Currents and Disk Aromaticity in B-20(2-). Inorganic Chemistry, 52(18), 10595-10600. DOI: 10.1021/ic401596s
Piccini, G., Havenith, R. W. A., Broer, R., & Stener, M. (2013). Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior. Journal of Physical Chemistry C, 117(33), 17196-17204. DOI: 10.1021/jp405769e
Huyen Thi Nguyen, . N. V., Vinh Son Nguyen, . N. V., Nguyen Tien Trung, . N. V., Havenith, R. W. A., & Minh Tho Nguyen, . N. V. (2013). Decomposition Pathways of the Neutral and Protonated Formamide in Some Lower-Lying Excited States. The Journal of Physical Chemistry A, 117(33), 7904-7917. DOI: 10.1021/jp405657y
Vasconcelos, F., de Wijs, G. A., Havenith, R. W. A., Marsman, M., & Kresse, G. (2013). Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods. Journal of Chemical Physics, 139(1). DOI: 10.1063/1.4810799
Lu, L. P., Finlayson, C. E., Kabra, D., Albert-Seifried, S., Song, M. H., Havenith, R. W. A., ... Friend, R. H. (2013). The Influence of Side-Chain Position on the Optoelectronic Properties of a Red-Emitting Conjugated Polymer. Macromolecular Chemistry and Physics, 214(9), 967-974. DOI: 10.1002/macp.201200681
van Walree, C. A., Lutz, M., Spek, A. L., Jenneskens, L. W., & Havenith, R. W. A. (2013). Molecular and solid state structure of 4,4 '-bis(tetrahydrothiopyranyl). Journal of Molecular Structure, 1036, 115-120. DOI: 10.1016/j.molstruc.2012.09.068
Lima, J. A., Freire, P. T. C., Melo, F. E. A., Mendes Filho, J., Fischer, J., Havenith, R. W. A., ... Lima Jr., J. A. (2013). Using Raman spectroscopy to understand the origin of the phase transition observed in the crystalline sulfur based amino acid L-methionine. Vibrational Spectroscopy, 65(2), 132-141. DOI: 10.1016/j.vibspec.2012.12.004
Mairychova, B., Svoboda, T., Stepnicka, P., Ruzicka, A., Havenith, R. W. A., Alonso, M., ... Dostal, L. (2013). Synthesis and Structural Characterization of Heteroboroxines with MB2O3 Core (M = Sb, Bi, Sn). Inorganic Chemistry, 52(3), 1424-1431. DOI: 10.1021/ic302153s
Oziminski, W. P., Palusiak, M., Dominikowska, J., Krygowski, T. M., Havenith, R. W. A., Gibson, C. M., & Fowler, P. W. (2013). Capturing the elusive aromaticity of bicalicene. Physical Chemistry Chemical Physics, 15(9), 3286-3293. DOI: 10.1039/c2cp43426a
Chiechi, R. C., Havenith, R. W. A., Hummelen, J. C., Koster, L. J. A., & Loi, M. A. (2013). Modern plastic solar cells: materials, mechanisms and modeling. Materials Today, 16(7-8), 281-289. DOI: 10.1016/j.mattod.2013.07.003
Fischer, J., Lima, J. A., Freire, P. T. C., Melo, F. E. A., Havenith, R. W. A., Mendes Filho, J., ... Bordallo, H. N. (2013). Molecular flexibility and structural instabilities in crystalline L-methionine. Biophysical Chemistry, 180, 76-85. DOI: 10.1016/j.bpc.2013.06.011
Rudavskyi, A., Havenith, R. W. A., Broer, R., de Graaf, C., & Sousa, C. (2013). Explanation of the site-specific spin crossover in Fe(mtz)(6)(BF4)(2). Dalton Transactions, 42(41), 14702-14709. DOI: 10.1039/c3dt52027g

2012

Rashid, Z., van Lenthe, J. H., & Havenith, R. W. A. (2012). Resonance and Aromaticity: An Ab Initio Valence Bond Approach. The Journal of Physical Chemistry A, 116(19), 4778-4788. DOI: 10.1021/jp211105t
Havenith, R. W. A., De Proft, F., Jenneskens, L. W., & Fowler, P. W. (2012). Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals. Physical Chemistry Chemical Physics, 14(28), 9897-9905. DOI: 10.1039/c2cp40647k
Havenith, R. W. A., de Gier, H. D., & Broer, R. (2012). Explorative computational study of the singlet fission process. Molecular Physics, 110(19-20), 2445-2454. DOI: 10.1080/00268976.2012.695810

2011

Fievez, T., De Proft, F., Geerlings, P., Weckhuysen, B. M., & Havenith, R. W. A. (2011). Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts. Catalysis Today, 177(1), 3-11. DOI: 10.1016/j.cattod.2011.06.026
van het Goor, L., van Duijnen, P. T., Koper, C., Jenneskens, L. W., Havenith, R. W. A., & Hartl, F. (2011). pi-dimerization of pleiadiene radical cations at low temperatures revealed by UV-vis spectroelectrochemistry and quantum theory. Journal of solid state electrochemistry, 15(10), 2107-2117. DOI: 10.1007/s10008-011-1532-3
Del Ben, M., Havenith, R. W. A., Broer, R., & Stener, M. (2011). Density Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters. Journal of Physical Chemistry C, 115(34), 16782-16796. DOI: 10.1021/jp203686a
Jenneskens, L. W., Havenith, R. W. A., Soncini, A., & Fowler, P. W. (2011). Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane. Physical Chemistry Chemical Physics, 13(37), 16861-16866. DOI: 10.1039/c1cp21950b

2010

Zielinski, M., Havenith, R. W. A., Jenneskens, L. W., & van Lenthe, J. H. (2010). A comparison of approaches to estimate the resonance energy. Theoretical Chemistry Accounts, 127(1-2), 19-25. DOI: 10.1007/s00214-010-0793-8
Knijn, P. J., Bentum, P. J. M. V., Eck, E. R. H. V., Fang, C., Grimminck, D. L. A. G., Groot, R. A. D., ... Kentgens, A. P. M. (2010). A solid-state NMR and DFT study of compositional modulations in AlxGa1-xAs. Physical Chemistry Chemical Physics, 12(37), 11517-11535. DOI: 10.1039/c003624b

2009

Havenith, R. W. A., Meijer, A. J. H. M., Irving, B. J., & Fowler, P. W. (2009). Comparison of ring currents evaluated consistently at density functional and Hartree-Fock levels. Molecular Physics, 107(23-24), 2591-2600. [917965708]. DOI: 10.1080/00268970903449396

2008

Havenith, R. W. A., de Wijs, G. A., Attema, J. J., Niermann, N., Speller, S., & de Groot, R. A. (2008). Theoretical study of the stable radicals galvinoxyl, azagalvinoxyl and Wurster's blue perchlorate in the solid state. The Journal of Physical Chemistry A, 112(33), 7734-7738. DOI: 10.1021/jp801987d

2003

Dijkstra, F., Van Lenthe, J. H., Havenith, R. W. A., & Jenneskens, L. W. (2003). Valence bond descriptions of benzene and cyclobutadiene and their counterparts with localized bonds. International Journal of Quantum Chemistry, 91(4), 566-574. DOI: 10.1002/qua.v91:4

2002

Van Lenthe, J., Havenith, R., Dijkstra, F., & Jenneskens, L. (2002). 1,3,5-Cyclohexatriene captured in computro; the importance of resonance. Chemical Physics Letters, 361(3-4), 203-208. DOI: 10.1016/S0009-2614(02)00873-4
van Lenthe, J. H., Dijkstra, F., & Havenith, R. (2002). TURTLE - A gradient VBSCF Program. Theory and Studies of Aromaticity. In Valence Bond Theory (Vol. 10, pp. 79-112). (Theoretical and Computational Chemistry 10.). Amsterdam: Elsevier.

2001

Havenith, R. W. A., Van Lenthe, J. H., Dijkstra, F., & Jenneskens, L. W. (2001). Aromaticity of Pyrene and Its Cyclopentafused CongenersResonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekulé Resonance Structures. The Journal of Physical Chemistry A, 105(15), 3838-3845. DOI: 10.1021/jp003344k
Last modified:13 October 2015 3.53 p.m.