Kurt Valentin Mikkelsen
Professor
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Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer
Kuhlman, T., Mikkelsen, Kurt Valentin, Møller, K. B. & Sølling, Theis Ivan, 2009, In: Chemical Physics Letters. 478, p. 127-131Research output: Contribution to journal › Journal article › Research › peer-review
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Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy
Hillers-Bendtsen, Andreas Erbs, Jensen, F., Mikkelsen, Kurt Valentin, 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
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Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian
Høyer, N. M., Kjeldal, F. Ø., Hillers-Bendtsen, Andreas Erbs, Mikkelsen, Kurt Valentin, 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
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Cluster perturbation theory. VII. The convergence of cluster perturbation expansions
Olsen, J., Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, Kurt Valentin & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 28 p., 024107.Research output: Contribution to journal › Journal article › Research › peer-review
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Cluster perturbation theory. VIII. First order properties for a coupled cluster state
Hillers-Bendtsen, Andreas Erbs, Høyer, N. M., Kjeldal, F. Ø., Mikkelsen, Kurt Valentin, 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
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Collision induced electronic transitions in complexes between benzone and molecular oxugen
Minaer, B. F., Mikkelsen, Kurt Valentin & Ågren, H., 1997, In: Chemical Physics. 220, p. 79-Research output: Contribution to journal › Journal article › Research › peer-review
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Complexation of Fullerenes by Subphthalocyanine Dimers
Gotfredsen, H., Holmstrom, T., Munoz, A. V., Storm, F. E., Tortzen, C. G., Kadziola, Anders, Mikkelsen, Kurt Valentin, Hammerich, Ole & Nielsen, Mogens Brøndsted, 2018, In: Organic Letters. 20, 18, p. 5821-5825 5 p.Research output: Contribution to journal › Letter › Research › peer-review
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Computational Protocols for Prediction of Solute NMR Relative Chemical Shifts. A Case Study of L-Tryptophan in Aqueous Solution
Eriksen, J. J., Olsen, J. M. H., Aidas, K., Ågren, H., Mikkelsen, Kurt Valentin & Kongsted, J., 2011, In: Journal of Computational Chemistry. 32, p. 2853-2864Research output: Contribution to journal › Journal article › Research › peer-review
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Computational approaches for efficiently modelling of small atmospheric clusters
Elm, J. & Mikkelsen, Kurt Valentin, 2014, In: Chemical Physics Letters. 615, p. 26-29 4 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Computational assignment of redox states to Coulomb blockade diamonds
Olsen, S. T., Arcisauskaite, V., Hansen, Thorsten, Kongsted, J. & Mikkelsen, Kurt Valentin, 2014, In: Physical Chemistry Chemical Physics. 16, 33, p. 17473-17478 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation
Storm, F. E., Rasmussen, Maria Harris, Mikkelsen, Kurt Valentin & Hansen, Thorsten, 2019, In: Physical Chemistry Chemical Physics. 21, 31, p. 17366-17377Research output: Contribution to journal › Journal article › Research › peer-review
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Computational investigation of photoswitch conjugates for molecular solar energy storage
Elholm, J. L., Liasi, Zacharias, Mikkelsen, Marie Kathrine, Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2023, In: Physical Chemistry Chemical Physics. 25, 33, p. 21964-21969 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Computational methodology study of the optical and thermochemical properties of a molecular photoswitch
Olsen, S. T., Elm, J., Storm, F. E., Gejl, A. N., Hansen, A. S., Hansen, M. H., Nikolajsen, J. R., Nielsen, Mogens Brøndsted, Kjærgaard, Henrik Grum & Mikkelsen, Kurt Valentin, 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 5, p. 896−904 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Computational quantum chemistry: A new approach to atmospheric nucleation
Nadykto, A. B., Al Natsheh, A., Yu, F., Mikkelsen, Kurt Valentin & Herb, J., 2008, In: Advances in Quantum Chemistry. 55, p. 449-478Research output: Contribution to journal › Journal article › Research › peer-review
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Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters
Elm, J., Norman, P., Bilde, M. & Mikkelsen, Kurt Valentin, 2014, In: Physical Chemistry Chemical Physics. 16, 22, p. 10883-10890 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal
Kurtén, T., Elm, J., Prisle, N. L., Mikkelsen, Kurt Valentin, Kampf, C. J., Waxman, E. M. & Volkamer, R., 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 19, p. 4509-4514 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Controlling two-step multimode switching of Dihydroazulene photoswitches
Petersen, A. U., Broman, S. L., Olsen, S. T., Hansen, A. S., Du, L., Kadziola, Anders, Hansen, Thorsten, Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2015, In: Chemistry: A European Journal. 21, 10, p. 3968-3977 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Coupled cluster calculation of the n → π electronic transition of acetone in aqueous solution
Aidas, K., Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2005, In: Journal of Physical Chemistry A. 109, p. 8001-8010Research output: Contribution to journal › Journal article › Research › peer-review
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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
Kongsted, J., Pedersen, T. B., Strange, M., Osted, A. I., Hansen, A. E., Mikkelsen, Kurt Valentin, Pawlowski, F., Jørgensen, P. & Hättig, C., 2005, In: Chemical Physics Letters. 401, p. 385-392Research output: Contribution to journal › Journal article › Research › peer-review
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Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation
Christiansen, O. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Chemical Physics. 110, p. 8348-8360Research output: Contribution to journal › Journal article › Research › peer-review
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Coupled cluster theory on modern heterogeneous supercomputers
Corzo, H. H., Hillers-Bendtsen, Andreas Erbs, Barnes, A., Zamani, A. Y., Pawłowski, F., Olsen, J., Jørgensen, P., Mikkelsen, Kurt Valentin & Bykov, D., 2023, In: Frontiers in Chemistry. 11, 24 p., 1154526.Research output: Contribution to journal › Journal article › Research › peer-review
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Coupled cluster/molecular mechanics method: Implementation and application to liquid water
Kongsted, J., Osted, A. I. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Physical Chemistry A. 107, p. 2578-2588Research output: Contribution to journal › Journal article › Research › peer-review
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Cover Feature: Fulvalene‐Based Polycyclic Aromatic Hydrocarbon Ladder‐Type Structures: Synthesis and Properties (Chem. Eur. J. 32/2021)
Pedersen, Viktor Bliksted Roug, Granhøj, J., Hillers‐Bendtsen, A. E., Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 4 Jun 2021Research output: Non-textual form › Sound/Visual production (digital) › Communication
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Cubic optical response of molecules in a nonequilibrium and equilibrium solvation model
Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Norman, P. & Agren, H., 1999, In: Journal of Physical Chemistry A. 103, p. 8375-8383Research output: Contribution to journal › Journal article › Research › peer-review
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 others, , 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.Research output: Contribution to journal › Journal article › Research › peer-review
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Dark photoswitching induces Coulomb blockade diamond collapse
Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2015, In: The Journal of Physical Chemistry Part C. 119, 27, p. 14829-14833 5 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads
Rasmussen, Maria Harris, Vishart, A. L., Storm, F. E. & Mikkelsen, Kurt Valentin, 2018, In: Journal of Physical Chemistry A. 122, 38, p. 7620-7627 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Density Functional Theory Investigation on Boron-Subphthalocyanine
Storm, F. E., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2023, In: Journal of Nanosciences Research & Reports. 5, 3, p. 1-10 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Density Functional Theory Study of Carbamoyl-Substituted Dihydroazulene/Vinylheptafulvene Derivatives and Solvent Effects
Christensen, Oliver, Nielsen, L. E., Johansen, J., Holk, K., Udmark, J., Nielsen, Mogens Brøndsted, Cacciarini, Martina & Mikkelsen, Kurt Valentin, 2022, In: Journal of Physical Chemistry C. 126, 10, p. 4815-4825 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage
Ree, Nicolai, Hansen, M. H., Gertsen, A. S. & Mikkelsen, Kurt Valentin, 2017, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 121, 46, p. 8856-8865 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde
Nielsen, C. B., Christiansen, O., Mikkelsen, Kurt Valentin & Kongsted, J., 2007, In: Journal of Chemical Physics. 126, 15, p. 154112Research output: Contribution to journal › Journal article › Research › peer-review
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Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
Madsen, M. S., Gross, A., Falsig, H., Kongsted, J., Osted, A., Mikkelsen, Kurt Valentin & Christiansen, O., 2008, In: Chemical Physics. 348, p. 21-30Research output: Contribution to journal › Journal article › Research › peer-review
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Determining molecule-particle reaction parameters
Madsen, M. S., Gross, A. & Mikkelsen, Kurt Valentin, 2011, In: International Journal of Quantum Chemistry. 111, p. 1740-1747Research output: Contribution to journal › Journal article › Research › peer-review
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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, Kurt Valentin, Turkovic, V., Nielsen, Mogens Brøndsted & Madsen, M., 2023, In: JPhys Materials. 6, 1, 8 p., 014008.Research output: Contribution to journal › Journal article › Research › peer-review
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Dialkylated Dihydroazulene and Vinylheptafulvene Derivatives - Synthesis and Switching Properties
Lubrin, N. C. M., Vlasceanu, A., Frandsen, B. N., Skov, A. B., Kilde, M. D., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: European Journal of Organic Chemistry. 20, p. 2932-2939 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Dielectric and optical properties of pure liquids by means of ab initio reaction field theory
Luo, Y., Norman, P., Ågren, H., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 1998, In: Phys. REv.. E57, p. 4778-4785Research output: Contribution to journal › Journal article › Research › peer-review
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Dihydroazulene‐Azobenzene‐Dihydroazulene Triad Photoswitches
Mengots, A., Hillers-Bendtsen, Andreas Erbs, Doria, S., Kjeldal, F. Ø., Høyer, N. M., Petersen, A. U., Mikkelsen, Kurt Valentin, Di Donato, M., Cacciarini, Martina & Nielsen, Mogens Brøndsted, 2021, In: Chemistry: A European Journal. 27, 48, p. 12437-12446 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method
Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2002, In: Chemical Physics Letters. 364, p. 379-386Research output: Contribution to journal › Journal article › Research › peer-review
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Direct and Superexchange Electron Tunneling at the Adjacent and Remote Sites of Higher Plant Plastocyanins
Christensen, H. E., Conrad, L. S., Mikkelsen, Kurt Valentin, Nielsen, M. K. & Ulstrup, J., 1990, In: Inorganic Chemistry. 29, p. 2808-16Research output: Contribution to journal › Journal article › Research › peer-review
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Direct probing of ion pair formation using a symmetric triangulenium dye
Westerlund, A. R. F., Elm, J., Jørgensen, J. L., Carlsson, N., Thyrhaug, E., Åkerman, B., Sørensen, Thomas Just, Mikkelsen, Kurt Valentin & Laursen, Bo Wegge, 2011, In: Photochemical & Photobiological Sciences. 10, p. 1963-1973Research output: Contribution to journal › Journal article › Research › peer-review
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Donor−Acceptor-Functionalized Subphthalocyanines for Dye-Sensitized Solar Cells
Gotfredsen, H., Neumann, T., Storm, F. E., Muñoz, A. V., Jevric, M., Hammerich, Ole, Mikkelsen, Kurt Valentin, Freitag, M., Boschloo, G. & Nielsen, Mogens Brøndsted, 2018, In: ChemPhotoChem. 2 , 11, p. 976-985 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems
Hillers-Bendtsen, Andreas Erbs, Todarwal, Y., Norman, P. & Mikkelsen, Kurt Valentin, 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2602-2610 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Dynamical Model for SN2 Reactions in Solution. The Cl- + CH3Cl →ClCH3 + Cl- Reaction
Billing, G. D. & Mikkelsen, Kurt Valentin, 1994, In: Chemical Physics. 182, p. 249-62Research output: Contribution to journal › Journal article › Research › peer-review
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Dynamical model for SN2 reactions in microsolution: The Cl-+CH3Cl ¿: ClCH3+Cl- reaction. Molecular dynamics simulation of reaction clusters
Nymand, T., Mikkelsen, Kurt Valentin, Astrand, P. O. & Billing, G. D., 1999, In: Dalton Transactions (Print Edition). 53, p. 1043-1053Research output: Contribution to journal › Journal article › Research › peer-review
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Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay
Fromsejer, R., Mikkelsen, Kurt Valentin & Hemmingsen, Lars Bo Stegeager, 2021, In: Physical Chemistry Chemical Physics. 23, 45, p. 25689–25698 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Effect of molecular structure and hydration on the uptake of gas-phase sulfuric acid by charged clusters/ultrafine particles
Nadykto, A. B., Natsheh, A. A., Yu, F., Mikkelsen, Kurt Valentin & Ruuskanen, J., 2004, In: Aerosol Science and Technology. 38, p. 349-353Research output: Contribution to journal › Journal article › Research › peer-review
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Effects of Tyr-83 Nitromodification and Phe-82 Phenyl Group Rotation on Electronic Transmission Coefficients at the Remote Electron-Transfer Site of Higher Plant Plastocyanins
Christensen, H. E. M., Conrad, L. S., Mikkelsen, Kurt Valentin & Ulstrup, J., 1992, In: Journal of Physical Chemistry. 96, p. 4451-54Research output: Contribution to journal › Journal article › Research › peer-review
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Electric Properties of Photochromic Molecules Physisorbed on Silver and Copper Nanoparticles
Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø. & Mikkelsen, Kurt Valentin, 2022, In: Journal of Physical Chemistry A. 126, 20, p. 3145–3156 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Electric and magnetic properties of the nitroethene molecule
Åstrand, P., Ruud, K., Mikkelsen, Kurt Valentin & Helgaker, T., 1997, In: Mol. Phys.. 92, p. 89-96Research output: Contribution to journal › Journal article › Research › peer-review
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Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects
Olsen, L., Christiansen, O., Hemmingsen, L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2002, In: Journal of Chemical Physics. 116, p. 1424-1434Research output: Contribution to journal › Journal article › Research › peer-review
ID: 7494
Most downloads
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2175
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Direct probing of ion pair formation using a symmetric triangulenium dye
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
289
downloads
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
263
downloads
Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique
Research output: Contribution to journal › Journal article › Research › peer-review
Published