Research output per year
Research output per year
Research output
- 1 - 50 out of 310 results
Search results
-
2024
A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters
Liasi, Z., Jensen, L. & Mikkelsen, K. V., 2024, In: Journal of Chemical Theory and Computation. 20, 2, p. 937-945 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
1 Citation (Scopus) -
A variational reformulation of molecular properties in electronic-structure theory
Jørgensen, P., Olsen, J., Johansen, M. B., von Buchwald, T. J., Hillers-Bendtsen, A. E., Mikkelsen, K. V. & Helgaker, T., 2024, In: Science Advances. 10, 17, 6 p., eadn3454.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile9 Downloads (Pure) -
Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy
Hillers-Bendtsen, A. E., Jensen, F., Mikkelsen, K. V., Olsen, J. & Jørgensen, P., 2024, In: Journal of Chemical Physics. 160, 10, 26 p., 104108.Research output: Contribution to journal › Journal article › Research › peer-review
1 Citation (Scopus) -
Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems
Hillers-Bendtsen, A. E., Todarwal, Y., Norman, P. & Mikkelsen, K. V., 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2602-2610 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
-
Exploring ortho-dianthrylbenzenes for molecular solar thermal energy storage
Baggi, N., Muhammad, L. M., Liasi, Z., Elholm, J. L., Baronas, P., Molins, E., Mikkelsen, K. V. & Moth-Poulsen, K., 2024, In: Journal of Materials Chemistry A. 12, 39, p. 26457–26464 8 p.Research output: Contribution to journal › Letter › Research › peer-review
Open AccessFile -
Extended Tetrathiafulvalenes with Fluoreno[3,2-b]fluorene and Diindeno[1,2-b : 1′,2′-i]anthracene Cores
Granhøj, J., Zalibera, M., Malček, M., Bliksted Roug Pedersen, V., Erbs Hillers-Bendtsen, A., Mikkelsen, K. V., Rapta, P. & Brøndsted Nielsen, M., 2024, In: Chemistry - A European Journal. 30, 5, 12 p., e202302688.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile4 Citations (Scopus)48 Downloads (Pure) -
Extended tetrathiafulvalene with a pentaleno[1,2-b:4,5-b′]difluorene core - a donor-acceptor multi-redox system
Granhøj, J., Pedersen, V. B. R., Mikkelsen, K. V. & Nielsen, M. B., 2024, In: Organic and Biomolecular Chemistry. 22, 47, p. 9259–9265 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
-
Investigation of Solvent Effects on the Molecular Energy Storage and Optical Properties of Bicyclooctadiene/Tetracyclooctane Photoswitches
Hillers-Bendtsen, A. E., Zhou, Y. & Mikkelsen, K. V., 2024, In: Journal of Physical Chemistry A. 128, p. 41-50 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
1 Citation (Scopus) -
Norbornadiene-Quadricyclane Photoswitches with Enhanced Solar Spectrum Match
Aslam, A. S., Muhammad, L. M., Erbs Hillers-Bendtsen, A., Mikkelsen, K. V. & Moth-Poulsen, K., 2024, In: Chemistry - A European Journal. 30, 46, 9 p., e202401430.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile2 Citations (Scopus)2 Downloads (Pure) -
Photocatalytic chloride-to-chlorine conversion by ionic iron in aqueous aerosols: a combined experimental, quantum chemical, and chemical equilibrium model study
Mikkelsen, M. K., Liisberg, J. B., Van Herpen, M. M. J. W., Mikkelsen, K. V. & Johnson, M. S., 2024, In: Aerosol Research. 2, 1, p. 31-47 17 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile3 Downloads (Pure) -
Pyrene Functionalized Norbornadiene-Quadricyclane Fluorescent Photoswitches: Characterization of their Spectral Properties and Application in Imaging of Amyloid Beta Plaques
Ghasemi, S., Shamsabadi, M., Olesund, A., Najera, F., Erbs Hillers-Bendtsen, A., Edhborg, F., Aslam, A. S., Larsson, W., Wang, Z., Amombo Noa, F. M., Salthouse, R. J., Öhrström, L., Hölzel, H., Perez-Inestrosa, E., Mikkelsen, K. V., Hanrieder, J., Albinsson, B., Dreos, A. & Moth-Poulsen, K., 2024, In: Chemistry - A European Journal. 30, 34, 9 p., e202400322.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile4 Downloads (Pure) -
Structure–Property Relationships with Functionalized Subphthalocyanines: Toward Photovoltaic Devices More Stable to Photooxidative Degradation Mediated by Singlet Oxygen
Aryal, U. K., Atajanov, R., Broløs, L., El-Sayed, A. A., Henke, P., Jespersen, M. F., Langhorn, L. M., Madsen, M., Martos, D. G., Mikkelsen, K. V., Mogensen, J., Nielsen, M. B., Ogilby, P. R., Rasmussen, M. G., Rindom, C. & Turkovic, V., 2024, (Accepted/In press) In: Advanced Functional Materials.Research output: Contribution to journal › Journal article › Research › peer-review
2 Citations (Scopus) -
Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies
Hillers-Bendtsen, A. E., Mikkelsen, K. V. & Martinez, T. J., 2024, In: Journal of Chemical Theory and Computation. 20, 5, p. 1932-1943 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
1 Citation (Scopus) -
Two-way photoswitching norbornadiene derivatives for solar energy storage
Fei, L., Hölzel, H., Wang, Z., Hillers-bendtsen, A. E., Aslam, A. S., Shamsabadi, M., Tan, J., Mikkelsen, K. V., Wang, C. & Moth-poulsen, K., 2024, In: Chemical Science. 15, 43, p. 18179-18186 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile -
2023
A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines-II. Excited State Aromaticity
Pedersen, J. & Mikkelsen, K. V., 2023, In: Journal of Physical Chemistry A. 127, 1, p. 122–130 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
File4 Citations (Scopus) -
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site
O'Shea, C. A., Fromsejer, R., Sauer, S. P. A., Mikkelsen, K. V. & Hemmingsen, L. B. S., 2023, In: Physical Chemistry Chemical Physics. 25, p. 12277-12283 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
3 Citations (Scopus) -
Computational investigation of photoswitch conjugates for molecular solar energy storage
Elholm, J. L., Liasi, Z., Mikkelsen, M. K., Hillers-Bendtsen, A. E. & Mikkelsen, K. V., 2023, In: Physical Chemistry Chemical Physics. 25, 33, p. 21964-21969 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile2 Citations (Scopus) -
Coupled cluster theory on modern heterogeneous supercomputers
Corzo, H. H., Hillers-Bendtsen, A. E., Barnes, A., Zamani, A. Y., Pawłowski, F., Olsen, J., Jørgensen, P., Mikkelsen, K. V. & Bykov, D., 2023, In: Frontiers in Chemistry. 11, 24 p., 1154526.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile1 Citation (Scopus)8 Downloads (Pure) -
Density Functional Theory Investigation on Boron-Subphthalocyanine
Storm, F. E., Hansen, T. & Mikkelsen, K. V., 2023, In: Journal of Nanosciences Research & Reports. 5, 3, p. 1-10 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile8 Downloads (Pure) -
Device engineering of organic solar cells based on a boron subphthalocyanine electron donor molecule
Ahmadpour, M., Prete, M., Aryal, U. K., Petersen, A. U., Ahmad, M., Rubahn, H. G., Jespersen, M. F., Mikkelsen, K. V., Turkovic, V., Nielsen, M. B. & Madsen, M., 2023, In: JPhys Materials. 6, 1, 8 p., 014008.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile1 Citation (Scopus)36 Downloads (Pure) -
Elucidating the Mystery of DNA-Templating Effects on a Silver Nanocluster
Liasi, Z., Hillers-bendtsen, A. E., Jensen, L. & Mikkelsen, K. V., 2023, In: The Journal of Physical Chemistry Letters. 14, 25, p. 5727-5733 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
3 Citations (Scopus) -
Environmental effects on the norbornadiene-quadricyclane photoswitch for molecular solar thermal energy storage
Danø, C. & Mikkelsen, K. V., 2023, In: International Journal of Physics Research and Applications. 6, p. 203-215 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile12 Downloads (Pure) -
Exploring the impact of select anchor groups for norbornadiene/quadricyclane single-molecule switches
Ghasemi, S., Ornago, L., Liasi, Z., Johansen, M. B., Von Buchwald, T. J., Hillers-bendtsen, A. E., Van Der Poel, S., Hölzel, H., Wang, Z., Amombo Noa, F. M., Öhrström, L., Mikkelsen, K. V., Van Der Zant, H. S. J., Lara-avila, S. & Moth-poulsen, K., 2023, In: Journal of Materials Chemistry C. 11, 44, p. 15412-15418 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile4 Citations (Scopus)9 Downloads (Pure) -
Graphyne: Optical Excitations and Charge Distributions
Madsen, A. Ø., Mikkelsen, S. V. K. & Mikkelsen, K. V., 2023, In: J. Comp. Chem. Mol. Mod. . 6, 1, p. 663-676 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open Access -
Heterocyclic [9]Helicenes Exhibiting Bright Circularly Polarized Luminescence
Warthegau, S. S., Hillers-Bendtsen, A. E., Pedersen, S. K., Rindom, C., Bræstrup, C., Jensen, J. S., Hammerich, O., Thomsen, M. S., Kamounah, F. S., Norman, P., Mikkelsen, K. V., Brock-Nannestad, T. & Pittelkow, M., 2023, In: Chemistry - A European Journal. 29, 58, 6 p., e202301815.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile4 Citations (Scopus)26 Downloads (Pure) -
Imparting Stability to Organic Photovoltaic Components through Molecular Engineering: Mitigating Reactions with Singlet Oxygen
Henke, P., Rindom, C., Kanta Aryal, U., Frydenlund Jespersen, M., Broløs, L., Mansø, M., Turkovic, V., Madsen, M., Mikkelsen, K. V., Ogilby, P. R. & Brøndsted Nielsen, M., 2023, In: ChemSusChem.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile6 Citations (Scopus)26 Downloads (Pure) -
Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method
Sanz Rodrigo, J., Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, K. V. & Sauer, S. P. A., 28 Mar 2023, In: The Journal of Chemical Physics. 158, 12, 10 p., 124118.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile12 Downloads (Pure) -
Investigation of Coulomb blockade diamonds of 7-helicenes interacting with gold nanoparticles
Jensen, M. D., Hansen, C. T., Hillers-Bendtsen, A. E. & Mikkelsen, K. V., 2023, In: Chemical Physics Letters. 830, 5 p., 140761.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile12 Downloads (Pure) -
Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations
Hillers-Bendtsen, A. E., Bykov, D., Barnes, A., Liakh, D., Corzo, H. H., Olsen, J., Jørgensen, P. & Mikkelsen, K. V., 2023, In: Journal of Chemical Physics. 158, 14, 144111.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile6 Citations (Scopus)1 Downloads (Pure) -
Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates
Hillers-Bendtsen, A. E., Elholm, J. L., Obel, O. B., Hölzel, H., Moth-Poulsen, K. & Mikkelsen, K. V., 2023, In: Angewandte Chemie - International Edition. 62, 40, 8 p., e202309543.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile11 Citations (Scopus)12 Downloads (Pure) -
Solvent-Induced Symmetry Breaking of the Photoinduced Charge Transfer Dynamics in the Bridged Perylene Dimer
Ekstrøm, E. T., Pedersen, J. & Mikkelsen, K. V., 2023, In: The journal of physical chemistry. A. 127, 45, p. 9601-9611 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
1 Citation (Scopus) -
The Effects of Solvent Dynamics on the Back Reaction of Solar-Thermal Energy Storage Systems
Kjeldsen, I. L. H., Høvring, J. F., Hillers-Bendtsen, A. E. & Mikkelsen, K. V., 2023, In: Journal of Physical Chemistry A. 127, 34, p. 7058-7069 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
-
The influence of silver and copper nanoparticles on the optical properties of photochromic molecules
Kjeldal, F. Ø., Hillers-Bendtsen, A. E. & Mikkelsen, K. V., 2023, In: Nanosci Nanotechnol . 2, 16 p., 1018 .Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile5 Downloads (Pure) -
Theoretical Investigations of Dye-Sensitized Solar Cells
Chen, J., Vishart, A. L., Sauer, S. P. A. & Mikkelsen, K. V., 8 Aug 2023, In: Journal of Nanotechnology and Nanomaterials. 4, 2, p. 38-54 17 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile18 Downloads (Pure) -
The Switching Mechanisms of Dihydroazulene /Vinylheptafulvene Photo-/Thermoswitches
Gertsen, A. S. & Mikkelsen, K. V., 2023, In: Japan Journal of Research. 4, 6, 10 p.Research output: Contribution to journal › Review › Research › peer-review
Open AccessFile8 Downloads (Pure) -
2022
A benchmark study of aromaticity indexes for benzene, pyridine and the diazines – I. Ground state aromaticity
Pedersen, J. & Mikkelsen, K. V., 2022, In: RSC Advances. 12, 5, p. 2830-2842 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile24 Citations (Scopus)14 Downloads (Pure) -
A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates
Christensen, O., Schlosser, R. D., Nielsen, R. B., Johansen, J., Koerstz, M., Jensen, J. H. & Mikkelsen, K. V., 2022, In: Journal of Physical Chemistry A. 126, 10, p. 8 1681 p.Research output: Contribution to journal › Journal article › Research › peer-review
File4 Citations (Scopus)37 Downloads (Pure) -
Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations
Fromsejer, R., Haas, H., Mikkelsen, K. & Hemmingsen, L., 16 Aug 2022, In: Chemical Physics Letters. 801, 4 p., 139704.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile1 Citation (Scopus)15 Downloads (Pure) -
Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian
Høyer, N. M., Kjeldal, F. Ø., Hillers-Bendtsen, A. E., Mikkelsen, K. V., Olsen, J. & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 29 p., 024106.Research output: Contribution to journal › Journal article › Research › peer-review
11 Citations (Scopus) -
Cluster perturbation theory. VII. The convergence of cluster perturbation expansions
Olsen, J., Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, K. V. & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 28 p., 024107.Research output: Contribution to journal › Journal article › Research › peer-review
9 Citations (Scopus) -
Cluster perturbation theory. VIII. First order properties for a coupled cluster state
Hillers-Bendtsen, A. E., Høyer, N. M., Kjeldal, F. Ø., Mikkelsen, K. V., Olsen, J. & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 33 p., 024108.Research output: Contribution to journal › Journal article › Research › peer-review
8 Citations (Scopus) -
Density Functional Theory Study of Carbamoyl-Substituted Dihydroazulene/Vinylheptafulvene Derivatives and Solvent Effects
Christensen, O., Nielsen, L. E., Johansen, J., Holk, K., Udmark, J., Nielsen, M. B., Cacciarini, M. & Mikkelsen, K. V., 2022, In: Journal of Physical Chemistry C. 126, 10, p. 4815-4825 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
1 Citation (Scopus) -
Electric Properties of Photochromic Molecules Physisorbed on Silver and Copper Nanoparticles
Hillers-Bendtsen, A. E., Kjeldal, F. Ø. & Mikkelsen, K. V., 2022, In: Journal of Physical Chemistry A. 126, 20, p. 3145–3156 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile1 Citation (Scopus)2 Downloads (Pure) -
Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene
Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Ree, N., Matito, E. & Mikkelsen, K. V., 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28934-28943 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile3 Citations (Scopus)1 Downloads (Pure) -
Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods
Hasager, F., Nielsen, O. J. & Mikkelsen, K. V., 2022, In: Environmental Science: Atmospheres. 2, 5, p. 1023-1031 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile14 Downloads (Pure) -
High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage
Lynge Elholm, J., Erbs Hillers-Bendtsen, A., Holzel, H., Moth-Poulsen, K. & Mikkelsen, K., 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28956–28964 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
File9 Citations (Scopus)31 Downloads (Pure) -
Hybrid DFT small-cluster model of CO oxidation on CeO2/(110)
Bjerregaard, J. D., Mikkelsen, K. V. & Johnson, M. S., 16 Apr 2022, In: Chemical Physics Letters. 793, 6 p., 139436.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile6 Citations (Scopus)19 Downloads (Pure) -
Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle
Essenbæk, D. N., Hillers-bendtsen, A. E. & Mikkelsen, K. V., 2022, In: Asian Journal of Applied Chemistry Research. 16 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile8 Downloads (Pure) -
Machine learning the frontier orbital energies of SubPc based triads
Storm, F. E., Folkmann, L. M., Hansen, T. & Mikkelsen, K., 2022, In: Journal of Molecular Modeling. 28, 10, 13 p., 313.Research output: Contribution to journal › Journal article › Research › peer-review
3 Citations (Scopus) -
Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution
Hillers-Bendtsen, A. E., Todarwal, Y., Pittelkow, M., Norman, P. & Mikkelsen, K. V., 2022, In: Journal of Physical Chemistry A. 126, 37, p. 6467−6472 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
7 Citations (Scopus)