Remco Havenith

Zoekresultaten

• 2021

  The electronic structure of carbones revealed: insights from valence bond theory

  Havenith, R. W. A., Cunha, A. V., Klein, J. E. M. N., Perolari, F. & Feng, X., 7-feb-2021, In: Physical Chemistry Chemical Physics. 23, 5, blz. 3327-3334 8 blz.

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  6 Downloads (Pure)
• 2020

  Amphipathic Side Chain of a Conjugated Polymer Optimizes Dopant Location toward Efficient N-Type Organic Thermoelectrics

  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., 11-dec-2020, In: Advanced materials. 9 blz., 2006694.

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  4 Citaten (Scopus)

  24 Downloads (Pure)

• Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

  Speelman, T., Cunha, A., Kathir, R. K. & Havenith, R. W. A., 8-dec-2020, In: Journal of Computational Chemistry. 8 blz.

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  18 Downloads (Pure)

• Engineering Long-Range Order in Supramolecular Assemblies on Surfaces: The Paramount Role of Internal Double Bonds in Discrete Long-Chain Naphthalenediimides

  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., 26-feb-2020, In: Journal of the American Chemical Society. 142, 8, blz. 4070-4078 9 blz.

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  4 Citaten (Scopus)

  61 Downloads (Pure)

• GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

  Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. A., Kathir, R. K., Wibowo, M. & de Graaf, C., 14-feb-2020, In: The Journal of Chemical Physics. 152, 6, 064111.

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  4 Citaten (Scopus)

  12 Downloads (Pure)

• How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence

  Sami, S., Alessandri, R., Broer, R. & Havenith, R. W. A., 15-apr-2020, In: ACS Applied Materials & Interfaces. 12, 15, blz. 17795-17801 7 blz.

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  5 Citaten (Scopus)

  46 Downloads (Pure)

• N-type organic thermoelectrics: demonstration of ZT > 0.3

  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., 10-nov-2020, In: Nature Communications. 11, 1, 9 blz., 5694.

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  9 Citaten (Scopus)

  14 Downloads (Pure)

• Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes

  Izquierdo, M. A., Tarantelli, F., Broer, R., Bistoni, G., Belpassi, L. & Havenith, R. W. A., 7-apr-2020, In: European Journal of Inorganic Chemistry. 2020, 13, blz. 1177-1183 7 blz.

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  2 Citaten (Scopus)

  38 Downloads (Pure)

• Pre-exascale accelerated application development: The ORNL Summit experience

  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., Oefelein, J. C. & 6 anderen, Sankaran, R., Tillack, A. F., Barnes, A. L., Visscher, L., Wells, J. C. & Wibowo, M., 1-mei-2020, In: Ibm journal of research and development. 64, 3-4, 21 blz., 8960361.

  Onderzoeksoutput › Academic › peer review
  4 Citaten (Scopus)

• Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction

  Kathir, R. K., de Graaf, C., Broer, R. & Havenith, R. W. A., 12-mei-2020, In: Journal of Chemical Theory and Computation. 16, 5, blz. 2941-2951 11 blz.

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  4 Citaten (Scopus)

  39 Downloads (Pure)

• Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

  Alessandri, R., Sami, S., Barnoud, J., de Vries, A. H., Marrink, S. J. & Havenith, R. W. A., 11-nov-2020, In: Advanced Functional Materials. 30, 46, 11 blz., 2004799.

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  6 Citaten (Scopus)

  29 Downloads (Pure)

• Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials

  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., 28-apr-2020, In: Journal of Materials Chemistry C. 8, 16, blz. 5437-5448 12 blz.

  Onderzoeksoutput › Academic › peer review
  1 Citaat (Scopus)
• 2019

  BxGe120/+ Clusters with x=1-4: Germanium Tubes Stabilized by Three and Four Boron Dopants

  Hung Tan Pham, N. V., Rizzo, H. G., Havenith, R. W. A. & Minh Tho Nguyen, N. V., 10-okt-2019, In: Journal of Physical Chemistry C. 123, 40, blz. 24676-24684 9 blz.

  Onderzoeksoutput › Academic › peer review
  1 Citaat (Scopus)

• Comparing the Self-Assembly of Sexiphenyl-Dicarbonitrile on Graphite and Graphene on Cu(111)

  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., 1-apr-2019, In: Chemistry. 25, 19, blz. 5065-5070 6 blz.

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  1 Citaat (Scopus)

  182 Downloads (Pure)

• Coverage-Controlled Polymorphism of H-Bonded Networks on Au(111)

  Schmidt, N., Enache, M., Maggini, L., Havenith, R. W. A., Bonifazi, D. & Stohr, M., 28-mrt-2019, In: Journal of Physical Chemistry C. 123, 12, blz. 7151-7157 7 blz.

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  3 Citaten (Scopus)

  182 Downloads (Pure)

• Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach

  Aguilar Suarez, L. E., Kathir, R. K., Siagri, E., Havenith, R. W. A. & Faraji, S., 2019, In: Adv. in Quantum Chem.. 79, blz. 263-287

  Onderzoeksoutput › Academic › peer review
  6 Citaten (Scopus)

• Low-Dimensional Metal−Organic Coordination Structures on Graphene

  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., 23-mei-2019, In: Journal of Physical Chemistry C. 123, 20, blz. 12730-12735 6 blz.

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  4 Citaten (Scopus)

  206 Downloads (Pure)

• Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density

  Acke, G., Van Damme, S., Havenith, R. W. A. & Bultinck, P., 24-feb-2019, In: Physical Chemistry Chemical Physics. 21, 6, blz. 3145-3153 9 blz.

  Onderzoeksoutput › Academic › peer review
  11 Citaten (Scopus)

• Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material

  Francese, T., Mota, F., Deumal, M., Novoa, J. J., Havenith, R. W. A., Broer, R. & Ribas-Arino, J., 3-apr-2019, In: Crystal Growth & Design. 19, 4, blz. 2329-2339 11 blz.

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  4 Citaten (Scopus)

  40 Downloads (Pure)

• Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model

  Zaykov, A., Felkel, P., Buchanan, E. A., Jovanovic, M., Havenith, R. W. A., Kathir, R. K., Broer, R., Havlas, Z. & Michl, J., 6-nov-2019, In: Journal of the American Chemical Society. 141, 44, blz. 17729-17743 15 blz.

  Onderzoeksoutput › Academic › peer review
  11 Citaten (Scopus)

• Structure and photophysics of indigoids for singlet fission: Cibalackrot

  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., 14-nov-2019, In: The Journal of Chemical Physics. 151, 18, 184903.

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  12 Citaten (Scopus)

  36 Downloads (Pure)

• Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer: Fullerene-Based Bulk Heterojunction Solar Cells

  Izquierdo, M. A., Broer, R. & Havenith, R. W. A., 14-feb-2019, In: Journal of Physical Chemistry A. 123, 6, blz. 1233-1242 10 blz.

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  4 Citaten (Scopus)

  60 Downloads (Pure)
• 2018

  Biobased Chemicals: 1,2,4-Benzenetriol, Selective Deuteration and Dimerization to Bifunctional Aromatic Compounds

  Randolph, C., Lahive, C. W., Sami, S., Havenith, R. W. A., Heeres, H. J. & Deuss, P. J., dec-2018, In: Organic Process Research & Development. 22, 12, blz. 1663-1671 9 blz.

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  7 Citaten (Scopus)

  245 Downloads (Pure)

• Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study

  Sami, S., Haase, P. A. B., Alessandri, R., Broer, R. & Havenith, R. W. A., 19-apr-2018, In: The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory. 122, 15, blz. 3919-3926 8 blz.

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  13 Citaten (Scopus)

  303 Downloads (Pure)

• GronOR Nonorthogonal Configuration Interaction Calculations at Exascale

  Straatsma, T. P., Broer, R., Faraji, S. & Havenith, R. W. A., 2018, In: Annual Reports in Computational Chemistry. 14, blz. 77-91 15 blz.

  Onderzoeksoutput › Academic › peer review
  7 Citaten (Scopus)

• Identification and tunable optical coherent control of transition-metal spins in silicon carbide

  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., 1-okt-2018, In: Npj quantum information. 4, 7 blz., 48.

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  22 Citaten (Scopus)

  260 Downloads (Pure)

• Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions

  Acke, G., Van Damme, S., Havenith, R. W. A. & Bultinck, P., 5-apr-2018, In: Journal of Computational Chemistry. 39, 9, blz. 511-519 9 blz.

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  16 Citaten (Scopus)

  106 Downloads (Pure)

• Singlet fission, exciton energies, and biexciton binding energies in the six-dimensional space of molecular dimer packing

  Buchanan, E., Zaykov, A., Jovanovic, M., Havlas, Z., Havenith, R., Broer, R. & Michl, J., 19-aug-2018, In: Abstracts of Papers of the American Chemical Society. 256, 1 blz.

  Onderzoeksoutput › Academic

• Testing new chromophores for singlet fission: A computational protocol applied to 2,3-diamino-1,4-benzoquinone

  Accomasso, D., Granucci, G., Havenith, R. W. A. & Persico, M., 14-nov-2018, In: Chemical Physics. 515, blz. 635-642 8 blz.

  Onderzoeksoutput › Academic › peer review
  2 Citaten (Scopus)

• The Pentagonal-Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon

  Klein, J. E. M. N., Havenith, R. W. A. & Knizia, G., 22-aug-2018, In: Chemistry. 24, 47, blz. 12340-12345 6 blz.

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  15 Citaten (Scopus)

  265 Downloads (Pure)

• Valence bonds in elongated boron clusters

  Arvanitidis, A. G., Lim, K. Z., Havenith, R. W. A. & Ceulemans, A., 5-jul-2018, In: International Journal of Quantum Chemistry. 118, 13, 11 blz., e25575.

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  5 Citaten (Scopus)

  212 Downloads (Pure)
• 2017

  A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

  Wibowo, M., Broer, R. & Havenith, R. W. A., 15-sep-2017, In: Computational and Theoretical Chemistry. 1116, blz. 190-194 5 blz.

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  17 Citaten (Scopus)

  371 Downloads (Pure)

• Bonding in B-2 and B-2(+): Insights from full configuration interaction and valence bond studies

  Rashid, Z., van Lenthe, J. H. & Havenith, R. W. A., 15-sep-2017, In: Computational and Theoretical Chemistry. 1116, blz. 92-95 4 blz.

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  2 Citaten (Scopus)

  539 Downloads (Pure)

• Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

  Alessandri, R., Uusitalo, J. J., De Vries, A. H., Havenith, R. W. A. & Marrink, S. J., 17-feb-2017, In: Journal of the American Chemical Society. 139 , 10, blz. 3697–3705 9 blz., jacs.6b11717.

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  78 Citaten (Scopus)

  313 Downloads (Pure)

• C-13 NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I) Complexes

  Marchione, D., Izquierdo, M. A., Bistoni, G., Havenith, R. W. A., Macchioni, A., Zuccaccia, D., Tarantelli, F. & Belpassi, L., feb-2017, In: Chemistry. 23, 11, blz. 2722-2728 7 blz.

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  27 Citaten (Scopus)

  169 Downloads (Pure)

• Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics

  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., 28-okt-2017, In: Journal of Materials Chemistry A. 5, 40, blz. 21234-21241 8 blz.

  Onderzoeksoutput › Academic › peer review
  42 Citaten (Scopus)

• NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

  de Wijs, G. A., Laskowski, R., Blaha, P., Havenith, R. W. A., Kresse, G. & Marsman, M., 14-feb-2017, In: Journal of Chemical Physics. 146, 6, 11 blz., 064115.

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  11 Citaten (Scopus)

  295 Downloads (Pure)

• The rational design of a Au(I) precursor for focused electron beam induced deposition

  Marashdeh, A., Tiesma, T., van Velzen, N. J. C., Harder, S., Havenith, R. W. A., De Hosson, J. T. M. & van Dorp, W. F., 20-dec-2017, In: Beilstein Journal of Nanotechnology. 8, blz. 2753-2765 13 blz.

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  7 Citaten (Scopus)

  238 Downloads (Pure)

• The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds

  Kamminga, M. E., De Wijs, G., Havenith, R. W. A., Blake, G. R. & Palstra, T. T. M., 17-jul-2017, In: Inorganic Chemistry. 56, 14, blz. 8408-8414 7 blz.

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  36 Citaten (Scopus)

  338 Downloads (Pure)
• 2016

  Aromatic character of planar boron-based clusters revisited by ring current calculations

  Hung Tan Pham, U., Lim, K. Z., Havenith, R. W. A. & Minh Tho Nguyen, N. V., 2-mei-2016, In: PPCP : Physical Chemistry Chemical Physics. 18, 17, blz. 11919-11931 13 blz.

  Onderzoeksoutput › Academic › peer review
  21 Citaten (Scopus)

• Can the current density map topology be extracted from the nucleus independent chemical shifts?

  Van Damme, S., Acke, G., Havenith, R. W. A. & Bultinck, P., 2-mei-2016, In: PPCP : Physical Chemistry Chemical Physics. 18, 17, blz. 11746-11755 10 blz.

  Onderzoeksoutput › Academic › peer review
  38 Citaten (Scopus)

• Charge recombination suppressed by destructive quantum interference in heterojunction materials

  Tempelaar, R., Koster, J. A., Havenith, R., Knoester, J. & Jansen, T., 20-aug-2016, In: Abstracts of Papers of the American Chemical Society. 252, 2 blz.

  Onderzoeksoutput › Academic

• Charge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials

  Tempelaar, R., Koster, L. J. A., Havenith, R. W. A., Knoester, J. & Jansen, T. L. C., 7-jan-2016, In: The Journal of Physical Chemistry Letters. 7, 1, blz. 198-203 6 blz.

  Onderzoeksoutput › Academic › peer review
  6 Citaten (Scopus)

• Correction to “Charge Recombination Suppressed by Destructive Quantum Interference in Heterojunction Materials”

  Tempelaar, R., Koster, L. J. A., Havenith, R. W. A., Knoester, J. & Jansen, T. L. C., 15-sep-2016, In: The Journal of Physical Chemistry Letters. 7, 18, blz. 3659-3659 1 blz.

  Onderzoeksoutput › Academic › peer review

• Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen

  Duke, B. J. & Havenith, R. W. A., 5-mrt-2016, In: Theoretical Chemistry Accounts. 135, 3, blz. 1-13 13 blz., 82.

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  3 Citaten (Scopus)

  181 Downloads (Pure)

• Improving the Force Field Description of Tyrosine-Choline Cation-pi Interactions: QM Investigation of Phenol-N(Me)(4)(+) Interactions

  Khan, H. M., Grauffel, C., Broer, R., MacKerell, A. D., Havenith, R. W. A. & Reuter, N., nov-2016, In: Journal of Chemical Theory and Computation. 12, 11, blz. 5585-5595 11 blz.

  Onderzoeksoutput › Academic › peer review
  20 Citaten (Scopus)

• Is C-50 a superaromat? Evidence from electronic structure and ring current calculations

  Matias, A. S., Havenith, R. W. A., Alcami, M. & Ceulemans, A., 2-mei-2016, In: PPCP : Physical Chemistry Chemical Physics. 18, 17, blz. 11653-11660 8 blz.

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  12 Citaten (Scopus)

  157 Downloads (Pure)

• Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues

  de Gier, H. D., Jahani, F., Broer, R., Hummelen, J. C. & Havenith, R. W. A., 14-jul-2016, In: The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory. 120, 27, blz. 4664-4671 8 blz.

  Onderzoeksoutput › Academic › peer review
  24 Citaten (Scopus)

• Stabilization of the Low-Spin State in a Mononuclear Iron(II) Complex and High-Temperature Cooperative Spin Crossover Mediated by Hydrogen Bonding

  Zheng, S., Reintjens, N. R. M., Siegler, M. A., Roubeau, O., Bouwman, E., Rudavskyi, A., Havenith, R. W. A. & Bonnet, S., 4-jan-2016, In: Chemistry. 22, 1, blz. 331-339 9 blz.

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  18 Citaten (Scopus)
• 2015

  Measurement of the acoustic-to-optical phonon coupling in multicomponent systems

  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., 25-feb-2015, In: Physical Review. B: Condensed Matter and Materials Physics. 91, 5, 6 blz., 054111.

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  7 Citaten (Scopus)