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Research Havenith Group

Publications

2024

Cunha, A. V., Milocco, F., Otten, E., & Havenith, R. W. A. (2024). Changes in aromaticity of spin-crossover complexes: A signature for non-innocent ligands. Dalton Transactions, 53(6), 2789-2796. Article d3dt03404f. https://doi.org/10.1039/d3dt03404f
Paz Neme, N., Jansen, T. L. C., & Havenith, R. (2024). Cyclopentene ring effects in cyanine dyes: A handle to fine-tune photophysical properties. PCCP : Physical Chemistry Chemical Physics, 26(7), Article 6235. https://doi.org/10.1039/d3cp05219b

2023

Marinus, N., Eisink, N. N. H. M., Reintjens, N. R. M., Dijkstra, R. S., Havenith, R. W. A., Minnaard, A. J., & Witte, M. D. (2023). A Predictive Model for the Pd-Catalyzed Site-Selective Oxidation of Diols. Chemistry – A European Journal, 29(44), Article e202300318. https://doi.org/10.1002/chem.202300318
Soni, S., Werner, I., Aidi, M., Moors, M., Mthembu, C. L., Zharnikov, M., Havenith, R. W. A., Monakhov, K. Y., & Chiechi, R. C. (2023). Influence of Polyoxovanadate and Phthalocyanine on 4f Electron Transfer in Gold-Confined Monolayers Probed with EGaIn Top Contacts. ACS Applied Nano Materials, 6(24), 22643-22650. https://doi.org/10.1021/acsanm.3c05021
Leach, I. F., Speelman, T., Somsen, C., Klein, J. E. M. N., & Havenith, R. W. A. (2023). Revisiting sp2 Dilithio Methandiides: From Geometric Curiosity to Simple Bonding Description. Chemistry - A European Journal, Article e202301911. https://doi.org/10.1002/chem.202301911
Eller, F., Wenzel, F. A., Hildner, R., Havenith, R. W. A., & Herzig, E. M. (2023). Spark Discharge Doping—Achieving Unprecedented Control over Aggregate Fraction and Backbone Ordering in Poly(3-hexylthiophene) Solutions. Small, 19(21), Article 2207537. https://doi.org/10.1002/smll.202207537
Trifonova, E. A., Leach, I. F., de Haas, W. B., Havenith, R. W. A., Tromp, M., & Klein, J. E. M. N. (2023). Spectroscopic Manifestations and Implications for Catalysis of Quasi-d10 Configurations in Formal Gold(III) Complexes. Angewandte Chemie (International ed. in English), 62(3), Article e202215523. https://doi.org/10.1002/anie.202215523
Cunha, A. V., Havenith, R. W. A., Van Alsenoy, C., & Blockhuys, F. (2023). The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide. Chemistry - A European Journal, 29(67), Article e202302449. https://doi.org/10.1002/chem.202302449
Cunha, A. V., Havenith, R. W. A., van Gog, J., De Vleeschouwer, F., De Proft, F., & Herrebout, W. (2023). The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling. Molecules, 28(2), Article 772. https://doi.org/10.3390/molecules28020772

2022

Leach, I. F., Sorbelli, D., Belpassi, L., Belanzoni, P., Havenith, R. W. A., & Klein, J. E. M. N. (2023). How reduced are nucleophilic gold complexes? Dalton Transactions, 52(1), 11-15. https://doi.org/10.1039/d2dt01694j
Khan, S. N., Griffith, A., De Proft, F., Miliordos, E., Havenith, R. W. A., Bykov, D., & Cunha, A. V. (2022). [Fe4S4] cubane in sulfite reductases: New insights into bonding properties and reactivity. Physical Chemistry Chemical Physics, 24(31), 18543-18551. https://doi.org/10.1039/d2cp02124b
Sorbelli, D., Rossi, E., Havenith, R. W. A., Klein, J. E. M. N., Belpassi, L., & Belanzoni, P. (2022). Gold-Aluminyl and Gold-Diarylboryl Complexes: Bonding and Reactivity with Carbon Dioxide. Inorganic Chemistry, 61(19), 7327–7337. https://doi.org/10.1021/acs.inorgchem.2c00174
Engbers, S., Leach, I. F., Havenith, R. W. A., & Klein, J. E. M. N. (2022). Homolytic X-H Bond Cleavage at a Gold(III) Hydroxide: Insights into One-Electron Events at Gold. Chemistry - A European Journal, 28(40), Article e202200599. https://doi.org/10.1002/chem.202200599
Houtsma, K., Enache, M., Havenith, R., & Stöhr, M. (2022). Length-dependent symmetry in narrow chevronlike graphene nanoribbons. Nanoscale advances, 4, 3531-3536. https://doi.org/10.1039/d2na00297c
Balint-Kurti, G. G., Broer, R., Budzelaar, P. H. M., van Dam, H. J. J., Dijkstra, F., Eshuis, H., Groenenboom, G. C., Guest, M. F., Havenith, R. W. A., Meijer, A. J. H. M., van Mourik, T., & Rashid, Z. (2022). Memorial Viewpoint for Joop van Lenthe. The journal of physical chemistry. A, 126(41), 7415-7417. https://doi.org/10.1021/acs.jpca.2c06949
Patmanidis, I., Souza, P. C. T., Sami, S., Havenith, R. W. A., de Vries, A. H., & Marrink, S. J. (2022). Modelling structural properties of cyanine dye nanotubes at coarse-grained level. Nanoscale advances, 4(14), 3033-3042. https://doi.org/10.1039/d2na00158f
Capulín Flores, L., Paul, L. A., Siewert, I., Havenith, R., Zúñiga-Villarreal, N., & Otten, E. (2022). Neutral Formazan Ligands Bound to the fac-(CO)3Re(I) Fragment: Structural, Spectroscopic, and Computational Studies. Inorganic Chemistry, 61(34), 13532-13542. https://doi.org/10.1021/acs.inorgchem.2c02168
Leach, I. F., Havenith, R. W. A., & Klein, J. E. M. N. (2022). Revisiting Formal Copper(III) Complexes: Bridging Perspectives with Quasi-d10 Configurations. European Journal of Inorganic Chemistry, 2022(27), Article e202200247. https://doi.org/10.1002/ejic.202200247
Sami, S., Alessandri, R., Jeff, J. B., Grünewald, F., De Vries, A. H., Marrink, S. J., Broer, R., & Havenith, R. W. A. (2022). Strategies for Enhancing the Dielectric Constant of Organic Materials. Journal of Physical Chemistry C, 126(45), 19462-19469. Article 2c05682. https://doi.org/10.1021/acs.jpcc.2c05682
Fiechter, M. R., Haase, P. A. B., Saleh, N., Soulard, P., Tremblay, B., Havenith, R. W. A., Timmermans, R. G. E., Schwerdtfeger, P., Crassous, J., Darquié, B., Pašteka, L. F., & Borschevsky, A. (2022). Toward Detection of the Molecular Parity Violation in Chiral Ru(acac)3and Os(acac)3. The Journal of Physical Chemistry Letters, 13(42), 10011-10017. https://doi.org/10.1021/acs.jpclett.2c02434

2021

Liu, J., Ye, G., Potgieser, H. G. O., Koopmans, M., Sami, S., Nugraha, M. I., Villalva, D. R., Sun, H., Dong, J., Yang, X., Qiu, X., Yao, C., Portale, G., Fabiano, S., Anthopoulos, T. D., Baran, D., Havenith, R. W. A., Chiechi, R. C., & Koster, L. J. A. (2021). Amphipathic Side Chain of a Conjugated Polymer Optimizes Dopant Location toward Efficient N-Type Organic Thermoelectrics. Advanced materials, 33(4), Article 2006694. https://doi.org/10.1002/adma.202006694
de Wijs, G. A., Kresse, G., Havenith, R. W. A., & Marsman, M. (2021). Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current. Journal of Chemical Physics, 155(23), Article 234101. https://doi.org/10.1063/5.0069637
Leach, I. F., Belpassi, L., Belanzoni, P., Havenith, R. W. A., & Klein, J. E. M. N. (2021). Efficient Computation of Geometries for Gold Complexes. Chemphyschem, 22(12), 1262-1268. https://doi.org/10.1002/cphc.202001052
Dong, J., Sami, S., Balazs, D. M., Alessandri, R., Jahani, F., Qiu, L., Marrink, S. J., Havenith, R. W. A., Hummelen, J. C., Loi, M. A., & Portale, G. (2021). Fullerene derivatives with oligoethylene-glycol side chains: An investigation on the origin of their outstanding transport properties. Journal of Materials Chemistry C, 9(45), 16217-16225. https://doi.org/10.1039/d1tc02753k
Fowler, P. W., & Havenith, R. W. A. (2021). Periodoannulenes: A Generalized Annulene-within-an-Annulene Paradigm for Combined σ and π ring Currents. Journal of Physical Chemistry A, 125(29), 6374-6383. https://doi.org/10.1021/acs.jpca.1c03170
Yuan, Q., Van De Bovenkamp, H. H., Zhang, Z., Piskun, A. S., Sami, S., Havenith, R. W. A., Heeres, H. J., & Deuss, P. J. (2021). Mechanistic Investigations into the Catalytic Levulinic Acid Hydrogenation, Insight in H/D Exchange Pathways, and a Synthetic Route to d8-?-Valerolactone. ACS Catalysis, 11, 10467-10477. https://doi.org/10.1021/acscatal.1c02662
Sami, S., Menger, M. F. S. J., Faraji, S., Broer, R., & Havenith, R. W. A. (2021). Q-Force: Quantum Mechanically Augmented Molecular Force Fields. Journal of Chemical Theory and Computation, 17(8), 4946–4960. https://doi.org/10.1021/acs.jctc.1c00195
Havenith, R. W. A., Cunha, A. V., Klein, J. E. M. N., Perolari, F., & Feng, X. (2021). The electronic structure of carbones revealed: insights from valence bond theory. Physical Chemistry Chemical Physics, 23(5), 3327-3334. https://doi.org/10.1039/d0cp05007e
Holzheimer, M., Sinninghe Damsté, J. S., Schouten, S., Havenith, R. W. A., Cunha, A. V., & Minnaard, A. J. (2021). Total Synthesis of the Alleged Structure of Crenarchaeol enables Structure Revision. Angewandte Chemie (International ed. in English), 60(32), 17504-17513. https://doi.org/10.1002/anie.202105384

2020

Speelman, T., Cunha, A., Kathir, R. K., & Havenith, R. W. A. (2021). Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. Journal of Computational Chemistry, 42(5), 326-333. https://doi.org/10.1002/jcc.26458
Milocco, F., De Vries, F., Bartels, I. M. A., Havenith, R. W. A., Cirera, J., Demeshko, S., Meyer, F., & Otten, E. (2020). Electronic Control of Spin-Crossover Properties in Four-Coordinate Bis(formazanate) Iron(II) Complexes. Journal of the American Chemical Society, 142(47), 20170-20181. https://doi.org/10.1021/jacs.0c10010
Berrocal, J. A., Heideman, G. H., de Waal, B. F. M., Enache, M., Havenith, R. W. A., Stöhr, M., Meijer, E. W., & Feringa, B. L. (2020). Engineering Long-Range Order in Supramolecular Assemblies on Surfaces: The Paramount Role of Internal Double Bonds in Discrete Long-Chain Naphthalenediimides. Journal of the American Chemical Society, 142(8), 4070-4078. https://doi.org/10.1021/jacs.0c00765
Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. A., Kathir, R. K., Wibowo, M., & de Graaf, C. (2020). GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. The Journal of Chemical Physics, 152(6), Article 064111. https://doi.org/10.1063/1.5141358
Sami, S., Alessandri, R., Broer, R., & Havenith, R. W. A. (2020). How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence. ACS Applied Materials & Interfaces, 12(15), 17783-17789. https://doi.org/10.1021/acsami.0c01417
Liu, J., van der Zee, B., Alessandri, R., Sami, S., Dong, J., Nugraha, M. I., Barker, A. J., Rousseva, S., Qiu, L., Qiu, X., Klasen, N., Chiechi, R. C., Baran, D., Caironi, M., Anthopoulos, T. D., Portale, G., Havenith, R. W. A., Marrink, S. J., Hummelen, J. C., & Koster, L. J. A. (2020). N-type organic thermoelectrics: demonstration of ZT > 0.3. Nature Communications, 11(1), Article 5694. https://doi.org/10.1038/s41467-020-19537-8
Izquierdo, M. A., Tarantelli, F., Broer, R., Bistoni, G., Belpassi, L., & Havenith, R. W. A. (2020). Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes. European Journal of Inorganic Chemistry, 2020(13), 1177-1183. https://doi.org/10.1002/ejic.201901115
Luo, L., Straatsma, T. P., Suarez, L. E. A., Broer, R., Bykov, D., D'Azevedo, E. F., Faraji, S. S., Gottiparthi, K. C., de Graaf, C., Harris, J. A., Havenith, R. W. A., Jensen, H. J. A., Joubert, W., Kathir, R. K., Larkin, J., Li, Y. W., Lyakh, D., Messer, O. E. B., Norman, M. R., ... Wibowo, M. (2020). Pre-exascale accelerated application development: The ORNL Summit experience. Ibm journal of research and development, 64(3-4), Article 8960361. https://doi.org/10.1147/JRD.2020.2965881
Kathir, R. K., de Graaf, C., Broer, R., & Havenith, R. W. A. (2020). Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction. Journal of Chemical Theory and Computation, 16(5), 2941-2951. https://doi.org/10.1021/acs.jctc.9b01144
Alessandri, R., Sami, S., Barnoud, J., de Vries, A. H., Marrink, S. J., & Havenith, R. W. A. (2020). Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains. Advanced Functional Materials, 30(46), Article 2004799. https://doi.org/10.1002/adfm.202004799
Francese, T., Vela, S., Deumal, M., Mota, F., Novoa, J. J., Camellone, M. F., Fabris, S., Havenith, R. W. A., Broer, R., & Ribas-Arino, J. (2020). Two different mechanisms of stabilization of regular π-stacks of radicals in switchable dithiazolyl-based materials. Journal of Materials Chemistry C, 8(16), 5437-5448. https://doi.org/10.1039/d0tc00634c

2019

Hung Tan Pham, N. V., Rizzo, H. G., Havenith, R. W. A., & Minh Tho Nguyen, N. V. (2019). BxGe120/+ Clusters with x=1-4: Germanium Tubes Stabilized by Three and Four Boron Dopants. Journal of Physical Chemistry C, 123(40), 24676-24684. https://doi.org/10.1021/acs.jpcc.9b05483
Schmidt, N., Li, J., Gottardi, S., Moreno-Lopez, J. C., Enache, M., Monjas, L., van der Vlag, R., Havenith, R. W. A., Hirsch, A. K. H., & Stohr, M. (2019). Comparing the Self-Assembly of Sexiphenyl-Dicarbonitrile on Graphite and Graphene on Cu(111). Chemistry, 25(19), 5065-5070. https://doi.org/10.1002/chem.201806312
Schmidt, N., Enache, M., Maggini, L., Havenith, R. W. A., Bonifazi, D., & Stohr, M. (2019). Coverage-Controlled Polymorphism of H-Bonded Networks on Au(111). Journal of Physical Chemistry C, 123(12), 7151-7157. https://doi.org/10.1021/acs.jpcc.8b12260
Aguilar Suarez, L. E., Kathir, R. K., Siagri, E., Havenith, R. W. A., & Faraji, S. (2019). Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach. Adv. in Quantum Chem., 79, 263-287. https://doi.org/10.1016/bs.aiq.2019.05.004
Li, J., Solianyk, L., Schmidt, N., Baker, B., Gottardi, S., Moreno Lopez, J. C., Enache, M., Monjas Gómez, L., van der Vlag, R., Havenith, R., Hirsch, A., & Stöhr, M. (2019). Low-Dimensional Metal−Organic Coordination Structures on Graphene. Journal of Physical Chemistry C, 123(20), 12730-12735. https://doi.org/10.1021/acs.jpcc.9b00326
Acke, G., Van Damme, S., Havenith, R. W. A., & Bultinck, P. (2019). Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density. Physical Chemistry Chemical Physics, 21(6), 3145-3153. https://doi.org/10.1039/c8cp07343k
Francese, T., Mota, F., Deumal, M., Novoa, J. J., Havenith, R. W. A., Broer, R., & Ribas-Arino, J. (2019). Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material. Crystal Growth & Design, 19(4), 2329-2339. https://doi.org/10.1021/acs.cgd.9b00030
Zaykov, A., Felkel, P., Buchanan, E. A., Jovanovic, M., Havenith, R. W. A., Kathir, R. K., Broer, R., Havlas, Z., & Michl, J. (2019). Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model. Journal of the American Chemical Society, 141(44), 17729-17743. https://doi.org/10.1021/jacs.9b08173
Ryerson, J. L., Zaykov, A., Aguilar Suarez, L. E., Havenith, R. W. A., Stepp, B. R., Dron, P. I., Kaleta, J., Akdag, A., Teat, S. J., Magnera, T. F., Miller, J. R., Havlas, Z., Broer, R., Faraji, S., Michl, J., & Johnson, J. C. (2019). Structure and photophysics of indigoids for singlet fission: Cibalackrot. The Journal of Chemical Physics, 151(18), Article 184903. https://doi.org/10.1063/1.5121863
Izquierdo, M. A., Broer, R., & Havenith, R. W. A. (2019). Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer: Fullerene-Based Bulk Heterojunction Solar Cells. Journal of Physical Chemistry A, 123(6), 1233-1242. https://doi.org/10.1021/acs.jpca.8b12292

2018

Randolph, C., Lahive, C. W., Sami, S., Havenith, R. W. A., Heeres, H. J., & Deuss, P. J. (2018). Biobased Chemicals: 1,2,4-Benzenetriol, Selective Deuteration and Dimerization to Bifunctional Aromatic Compounds. Organic Process Research & Development, 22(12), 1663-1671. https://doi.org/10.1021/acs.oprd.8b00303
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. https://doi.org/10.1021/acs.jpca.8b01348
Straatsma, T. P., Broer, R., Faraji, S., & Havenith, R. W. A. (2018). GronOR Nonorthogonal Configuration Interaction Calculations at Exascale. Annual Reports in Computational Chemistry, 14, 77-91. https://doi.org/10.1016/bs.arcc.2018.06.003
Bosma, T., Lof, G. J. J., Gilardoni, C. M., Zwier, O., Hendriks, F., Magnusson, B., Ellison, A., Gallstrom, A., Ivanov, I. G., Son, N. T., Havenith, R. W. A., & van der Wal, C. H. (2018). Identification and tunable optical coherent control of transition-metal spins in silicon carbide. Npj quantum information, 4, Article 48. https://doi.org/10.1038/s41534-018-0097-8
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. https://doi.org/10.1002/jcc.25095
Buchanan, E., Zaykov, A., Jovanovic, M., Havlas, Z., Havenith, R., Broer, R., & Michl, J. (2018). Singlet fission, exciton energies, and biexciton binding energies in the six-dimensional space of molecular dimer packing. Abstracts of Papers of the American Chemical Society, 256.
Accomasso, D., Granucci, G., Havenith, R. W. A., & Persico, M. (2018). Testing new chromophores for singlet fission: A computational protocol applied to 2,3-diamino-1,4-benzoquinone. Chemical Physics, 515, 635-642. https://doi.org/10.1016/j.chemphys.2018.07.026
Francese, T., Ribas-Arino, J., Novoa, J. J., Havenith, R. W. A., Broer, R., De Graaf, C., & Deumal, M. (2018). The magnetic fingerprint of dithiazolyl-based molecule magnets. Physical Chemistry Chemical Physics, 20(31), 20406-20416. https://doi.org/10.1039/c8cp03173h
Klein, J. E. M. N., Havenith, R. W. A., & Knizia, G. (2018). The Pentagonal-Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon. Chemistry, 24(47), 12340-12345. https://doi.org/10.1002/chem.201705812
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), Article e25575. https://doi.org/10.1002/qua.25575

2017

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. https://doi.org/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. https://doi.org/10.1016/j.comptc.2017.02.001
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. Article jacs.6b11717. https://doi.org/10.1021/jacs.6b11717
Marchione, D., Izquierdo, M. A., Bistoni, G., Havenith, R. W. A., Macchioni, A., Zuccaccia, D., Tarantelli, F., & 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. https://doi.org/10.1002/chem.201605502
Qiu, L., Liu, J., Alessandri, R., Qiu, X., Koopmans, M., Havenith, R. W. A., Marrink, S. J., Chiechi, R. C., Koster, L. J. 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. https://doi.org/10.1039/c7ta06609k
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), Article 064115. https://doi.org/10.1063/1.4975122
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. https://doi.org/10.3762/bjnano.8.274
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. https://doi.org/10.1021/acs.inorgchem.7b01096

2016

Pham, H. T., Lim, K. Z., Havenith, R. W. A., & Nguyen, M. T. (2016). Aromatic character of planar boron-based clusters revisited by ring current calculations. PPCP : Physical Chemistry Chemical Physics, 18(17), 11919-11931. https://doi.org/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. https://doi.org/10.1039/c5cp07170d
Tempelaar, R., Koster, J. A., Havenith, R., Knoester, J., & Jansen, T. (2016). Charge recombination suppressed by destructive quantum interference in heterojunction materials. Abstracts of Papers of the American Chemical Society, 252.
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. https://doi.org/10.1021/acs.jpclett.5b02580
Tempelaar, R., Koster, L. J. A., Havenith, R. W. A., Knoester, J., & Jansen, T. L. C. (2016). Correction to “Charge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials”. The Journal of Physical Chemistry Letters, 7(18), 3659-3659. https://doi.org/10.1021/acs.jpclett.6b01956
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. Article 82. https://doi.org/10.1007/s00214-016-1831-y
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. https://doi.org/10.1021/acs.jctc.6b00654
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. https://doi.org/10.1039/c5cp04970a
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. https://doi.org/10.1021/acs.jpca.5b09279
Zheng, S., Reintjens, N. R. M., Siegler, M. A., Roubeau, O., Bouwman, E., Rudavskyi, A., Havenith, R. W. 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. https://doi.org/10.1002/chem.201503119

2015

Caretta, A., Donker, M. C., Perdok, D. W., Abbaszadeh, D., Polyakov, A. O., Havenith, R. W. A., Palstra, T. T. M., & 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), Article 054111. https://doi.org/10.1103/PhysRevB.91.054111
de Gier, H. D., Braam, H., & Havenith, R. (2015). On the relation between local and charge-transfer exciton bindingenergies in organic photovoltaic materials. In Proceedings Volume 9567, Organic Photovoltaics XVI; 95670N (2015 (Vol. 95670N). (Proceedings of SPIE). SPIE. https://doi.org/10.1117/12.2187872
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. https://doi.org/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. https://doi.org/10.1002/cphc.201402468
Torabi, S., Jahani, F., Van Severen, I., Kanimozhi, C., Patil, S., Havenith, R. W. A., Chiechi, R. C., Lutsen, L., Vanderzande, D. J. M., Cleij, T. J., Hummelen, J. C., & 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. https://doi.org/10.1002/adfm.201402244

2014

Rudavskyi, A., Broer, R., Etinski, M., de Graaf, C., Havenith, R. N. A., Marian, C. M., Sousa, C., & Tatchen, J. (2014). Analysis of the spin crossover mechanism in Fe(II) complexes. Abstracts of Papers of the American Chemical Society, 247.
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), Article 184318. https://doi.org/10.1063/1.4875695
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. https://doi.org/10.1039/c4cp03277b
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, 1040-1041, 202-211. https://doi.org/10.1016/j.comptc.2014.03.002
Caretta, A., Miranti, R., Havenith, R. W. A., Rampi, E., Donker, M. C., Blake, G. R., Montagnese, M., Polyakov, A. O., Broer, R., Palstra, T. T. M., & 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. Article 024301. https://doi.org/10.1103/PhysRevB.89.024301
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, 1065-1066, 262. https://doi.org/10.1016/j.molstruc.2014.02.049
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. https://doi.org/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. https://doi.org/10.1039/c3tc32204a
Torabi, S., Jahani Bahnamiri, F., Van Severen, I., Patil, S., Havenith, R. W. A., Chiechi, R. C., Lutsen, L., Vanderzande, D., Cleij, T. J., Hummelen, J. C., & Koster, L. J. A. (2014). Strategy for Enhancing the Electric Permittivity of Organic Semiconductors. In Optical Nanostructures and Advanced Materials for Photovoltaics, PVLED 2014 Article JW6A.31 (Optics InfoBase Conference Papers). The Optical Society of America. https://doi.org/10.1364/E2.2014.JW6A.31
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. https://doi.org/10.1016/j.cplett.2014.10.003
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. https://doi.org/10.1039/c4cp01075b

2013

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. https://doi.org/10.1039/c2cp43426a
Thi Nguyen, H., Son Nguyen, V., Tien Trung, N., Havenith, R. W. A., & Nguyen, M. T. (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. https://doi.org/10.1021/jp405657y
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. https://doi.org/10.1039/c3dt52027g
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). https://doi.org/10.1063/1.4810799
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. https://doi.org/10.1021/jp405769e
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. https://doi.org/10.1016/j.mattod.2013.07.003
Last modified:09 June 2023 8.36 p.m.