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  • PB 55 (A. I. Virtanens plats 1)

    00014

    Finland

19972019
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Publikationer 1997 2019

2019

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

Suomivuori, C-M., Fliegl, H., Starikov, E. B., Balaban, T. S., Kaila, V. R. I. & Sundholm, D., 7 apr 2019, I : Physical Chemistry Chemical Physics. 21, 13, s. 6851-6858 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Aromatic and Antiaromatic Pathways in a Triphyrin(2.1.1) Fused with Benzo[b]heterocycles

Dimitrova, M., Bartkowski, K., Chmielewski, P. J., Pawlicki, M. & Sundholm, D. M. B., 2019, (!!In preparation) I : Angewandte Chemie (International Edition).

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Aromatic Pathways in Porphycene Derivatives Based on Current-Density Calculations

Benkyi, I. & Sundholm, D., 10 jan 2019, I : Journal of Physical Chemistry A. 123, 1, s. 284–292 9 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations

Valiev, R. R., Cherepanov, V. N., Nasibullin, R. T., Sundholm, D. & Kurten, T., 14 sep 2019, I : Physical Chemistry Chemical Physics. 21, 34, s. 18495-18500 6 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Deacetylation of per-acetatylated glycopyranosides: An overall pattern for acidic catalyzis

Nasibullin, R. T., Valiev, R. R., Faiskanova, K. M., Stepanova, E., Cherepanov, V. N., Filimonov, V. D. & Sundholm, D., 16 maj 2019, I : Chemical Physics Letters. 723, s. 123-127 5 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields

Lehtola, S., Dimitrova, M. & Sundholm, D., 30 mar 2019, I : Molecular Physics. 13 s., 1597989.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

High-spin CH molecules in strong magnetic fields

Dimitrova, M., Stopkowicz, S., Helgaker, T. & Sundholm, D. M. B., 2019, (!!In preparation) I : Molecular Physics.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Magnetically Induced Current Densities in Toroidal Carbon Nanotubes

Reiter, K., Weigend, F., Wirz, L. N., Dimitrova, M. & Sundholm, D., 20 jun 2019, I : Journal of Physical Chemistry C. 123, 24, s. 15354-15365 12 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Nuclear versus electronic currents in torsional molecules induced by magnetic fields: Quantum model simulations for C6H2F3CH3

Dimitrova, M., Jia, D., Yang, Y., Man, Y. & Sundholm, D. M. B., 2019, (!!In preparation) I : Physical Chemistry Chemical Physics.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Predicting stable molecular structures for (RNC)2AuIX complexes

Sundholm, D., Rabaa, H., Chiheb, M. & Balch, A. L., 13 sep 2019, I : Zeitschrift für anorganische und allgemeine Chemie.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Сyclo[18]Carbon: Insight into Electronic Structure, Aromaticity and Surface Coupling

V. Baryshnikov, G., Valiev, R., Kuklin, A., Sundholm, D. & Agren, H., 14 okt 2019, I : Journal of Physical Chemistry Letters.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

2018

[Hg4Te8(Te-2)(4)](8-): A Heavy Metal Porphyrinoid Embedded in a Lamellar Structure

Donsbach, C., Reiter, K., Sundholm, D., Weigend, F. & Dehnen, S., 9 jul 2018, I : Angewandte Chemie (International Edition). 57, 28, s. 8770-8774 5 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins

Valiev, R. R., Fliegl, H. & Sundholm, D., 14 jul 2018, I : Physical Chemistry Chemical Physics. 20, 26, s. 17705-17713 9 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

Valiev, R. R., Benkyi, I., Konyshev, Y., Fliegl, H. & Sundholm, D., 24 maj 2018, I : Journal of Physical Chemistry A. 122, 20, s. 4756-4767 23 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Density Functional Theory under the Bubbles and Cube Numerical Framework

Parkkinen, P., Xu, W-H., Solala, E. & Sundholm, D., aug 2018, I : Journal of Chemical Theory and Computation. 14, 8, s. 4237-4245 9 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions

Valiev, R. R., Cherepanov, V. N., Baryshnikov, G. V. & Sundholm, D., 7 mar 2018, I : Physical Chemistry Chemical Physics. 20, 9, s. 6121-6133 13 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Insights into Molecular Structures and Optical Properties of Stacked [Au-3(RN=CR ')(3)](n) Complexes

Rabaa, H., Omary, M. A., Taubert, S. & Sundholm, D., 15 jan 2018, I : Inorganic Chemistry. 57, 2, s. 718-730 13 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Magnetically Induced Ring-Current Strengths in Mobius Twisted Annulenes

Wirz, L. N., Dimitrova, M., Fliegl, H. & Sundholm, D., 5 apr 2018, I : Journal of Physical Chemistry Letters. 9, 7, s. 1627-1632 11 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

Valiev, R. R., Baryshnikov, G. V. & Sundholm, D., 28 dec 2018, I : Physical Chemistry Chemical Physics. 20, 48, s. 30239-30246 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Tensor decompositions for the bubbles and cube numerical framework

Solala, E., Parkkinen, P. & Sundholm, D., nov 2018, I : Computer Physics Communications. 232, s. 98-103 6 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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The argon nuclear quadrupole moments

Sundholm, D. & Pyykkö, P., 2018, I : Molecular physics. 116, 13, s. 1682-1686 5 s.

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The aromatic character of [10]annulenes and dicupra[10]annulenes from current density calculations

Dimitrova, M. & Sundholm, D., 21 jan 2018, I : Physical Chemistry Chemical Physics. 20, 3, s. 1337-1346 10 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

The aromaticity of verdazyl radicals and their closed-shell charged species

Valiev, R. R., Drozdova, A. K., Petunin, P. V., Postnikov, P. S., Trusova, M. E., Cherepanov, V. N. & Sundholm, D., 21 dec 2018, I : New Journal of Chemistry. 42, 24, s. 19987-19994 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds

Fliegl, H., Valiev, R. R., Pichierri, F. & Sundholm, D. M. B., 2018, Chemical Modelling . Springborg, M. & Joswig, J-O. (red.). Cambridge: Royal Society of Chemistry, Vol. 14. s. 1-42 42 s.

Forskningsoutput: Kapitel i bok/rapport/konferenshandlingKapitelVetenskapligPeer review

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2017

A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels

Parkkinen, P., Losilla, S. A., Solala, E., Toivanen, E. A., Xu, W-H. & Sundholm, D., feb 2017, I : Journal of Chemical Theory and Computation. 13, 2, s. 654-665 12 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Aromaticity introduced by antiferromagnetic ligand mediated metal-metal interactions. Insights from the induced magnetic response in [Cu-6(dmPz)(6)(OH)(6)]

Molina, V., Rauhalahti, M., Hurtado, J., Fliegl, H., Sundholm, D. & Munoz-Castro, A., 1 jun 2017, I : Inorganic Chemistry Frontiers. 4, 6, s. 986-993 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

Franzke, Y. J., Sundholm, D. & Weigendb, F., 28 maj 2017, I : Physical Chemistry Chemical Physics. 19, 20, s. 12794-12803 10 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

Rauhalahti, M., Taubert, S., Sundholm, D. & Liegeois, V., 14 mar 2017, I : Physical Chemistry Chemical Physics. 19, 10, s. 7124-7131 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Closed-shell paramagnetic porphyrinoids

Valiev, R. R., Fliegl, H. & Sundholm, D., 14 sep 2017, I : Chemical Communications. 53, 71, s. 9866-9869 4 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study

Mendizabal, F., Mera-Adasme, R., Xu, W-H. & Sundholm, D., 2017, I : RSC Advances. 7, 68, s. 42677-42684 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Energetics and dynamics of a light-driven sodium-pumping rhodopsin

Suomivuori, C-M., Gamiz-Hernandez, A. P., Sundholm, D. & Kaila, V. R. I., 3 jul 2017, I : Proceedings of the National Academy of Sciences of the United States of America. 114, 27, s. 7043-7048 6 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules

Sundholm, D., Rauhalahti, M., Özcan, N., Mera-Adasme, R., Kussmann, J., Luenser, A. & Ochsenfeld, C., maj 2017, I : Journal of Chemical Theory and Computation. 13, 5, s. 1952-1962 11 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Nuclear stopping power of antiprotons

Nordlund, K., Sundholm, D., Pyykkö, P., Zambrano, D. M. & Djurabekova, F., 2017, I : Physical Review A. 96, 4, 15 s., 042717.

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Optical and magnetic properties of antiaromatic porphyrinoids

Valiev, R. R., Fliegl, H. & Sundholm, D., 14 okt 2017, I : Physical Chemistry Chemical Physics. 19, 38, s. 25979-25988 10 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Optimization of numerical orbitals using the Helmholtz kernel

Solala, E., Losilla, S. A., Sundholm, D., Xu, W. & Parkkinen, P., 28 feb 2017, I : Journal of Chemical Physics. 146, 8, 6 s., 084102.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Relation between molecular electronic structure and nuclear spin-induced circular dichroism

Stepanek, P., Coriani, S., Sundholm, D., Ovchinnikov, V. A. & Vaara, J., 24 apr 2017, I : Scientific Reports. 7, 11 s., 46617.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity

Kumar, C., Fliegl, H. & Sundholm, D., 28 sep 2017, I : Journal of Physical Chemistry A. 121, 38, s. 7282-7289 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes

Dimitrova, M., Fliegl, H. & Sundholm, D., 14 aug 2017, I : Physical Chemistry Chemical Physics. 19, 30, s. 20213-20223 11 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

2016

Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

Sundholm, D., Berger, R. J. F. & Fliegl, H., 21 jun 2016, I : Physical Chemistry Chemical Physics. 18, 23, s. 15934-15942 9 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Aromaticity of the doubly charged [8]circulenes

Baryshnikov, G. V., Valiev, R. R., Karaush, N. N., Sundholm, D. & Minaev, B. F., 7 apr 2016, I : Physical Chemistry Chemical Physics. 18, 13, s. 8980-8992 13 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Calculations of magnetically induced current densities: theory and applications

Sundholm, D., Fliegl, H. & Berger, R. J. F., dec 2016, I : Wiley interdisciplinary reviews: Computational molecular science. 6, 6, s. 639-678 40 s.

Forskningsoutput: TidskriftsbidragÖversiktsartikelVetenskapligPeer review

Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells

Mera-Adasme, R., Xu, W., Sundholm, D. & Mendizabal, F., 28 okt 2016, I : Physical Chemistry Chemical Physics. 18, 40, s. 27877-27884 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Double Jahn-Teller Distortion in AuGe Complexes Leading to a Dual Blue-Orange Emission

Vilma Bojan, R., Lopez-de-Luzuriaga, J. M., Monge, M., Elena Olmos, M., Echeverria, R., Lehtonen, O. & Sundholm, D., feb 2016, I : ChemPlusChem. 81, 2, s. 176-186 11 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Evaluating Shielding-Based Ring-Current Models by Using the Gauge-Including Magnetically Induced Current Method

Du, D., Sundholm, D. & Fliegl, H., jan 2016, I : Journal of the Chinese Chemical Society (Taipei). 63, 1, s. 93-100 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations

Suomivuori, C-M., Winter, N. O. C., Hättig, C., Sundholm, D. & Kaila, V. R. I., jun 2016, I : Journal of Chemical Theory and Computation. 12, 6, s. 2644-2651 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities

Fliegl, H., Juselius, J. & Sundholm, D., 21 jul 2016, I : Journal of Physical Chemistry A. 120, 28, s. 5658-5664 7 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion

Tapavicza, E., Furche, F. & Sundholm, D., okt 2016, I : Journal of Chemical Theory and Computation. 12, 10, s. 5058-5066 9 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Magnetic response properties of gaudiene - a cavernous and aromatic carbocage

Rauhalahti, M., Munoz-Castro, A. & Sundholm, D., 28 jul 2016, I : Physical Chemistry Chemical Physics. 18, 28, s. 18880-18886 7 s.

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New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities

Benkyi, I., Fliegl, H., Valiev, R. R. & Sundholm, D., 2 maj 2016, I : Physical Chemistry Chemical Physics. 18, 17, s. 11932-11941 10 s.

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