Kurt V Mikkelsen

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 64

Top Topics

Density Functional Theory

Electron Transfer

Top Venues

The journal of physical chemistry. A

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

Journal of molecular modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Andreas Erbs Hillers-Bendtsen, Yogesh Todarwal, Patrick Norman, Kurt V Mikkelsen
Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems. The journal of physical chemistry. A (2024)
Poul Jørgensen, Jeppe Olsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen, Trygve Helgaker
A variational reformulation of molecular properties in electronic-structure theory. Science advances 10 (17) (2024)
Andreas Erbs Hillers-Bendtsen, Yogesh Todarwal, Patrick Norman, Kurt V Mikkelsen
Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems. The journal of physical chemistry. A 128 (13) (2024)
Zacharias Liasi, Lasse Jensen, Kurt V Mikkelsen
A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters. Journal of chemical theory and computation (2024)
Nicolò Baggi, Lidiya M Muhammad, Zacharias Liasi, Jacob Lynge Elholm, Paulius Baronas, Elies Molins, Kurt V Mikkelsen, Kasper Moth-Poulsen
Exploring ortho -dianthrylbenzenes for molecular solar thermal energy storage. Journal of materials chemistry. A (2024)
Poul Jørgensen, Jeppe Olsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen, Trygve Helgaker
A variational reformulation of molecular properties in electronic-structure theory. Science advances 10 (17) (2024)
Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen, Todd J Martinez
Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. Journal of chemical theory and computation (2024)
Zacharias Liasi, Lasse Jensen, Kurt V Mikkelsen
A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters. Journal of chemical theory and computation 20 (2) (2024)
Nicolò Baggi, Lidiya M Muhammad, Zacharias Liasi, Jacob Lynge Elholm, Paulius Baronas, Elies Molins, Kurt V Mikkelsen, Kasper Moth-Poulsen
Exploring ortho -dianthrylbenzenes for molecular solar thermal energy storage. Journal of materials chemistry. A (2024)
Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen, Todd J Martinez
Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. Journal of chemical theory and computation 20 (5) (2024)
Zacharias Liasi, Lasse Jensen, Kurt V Mikkelsen
A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters. Journal of chemical theory and computation 20 (2) (2024)
Catriona A O'Shea, Rasmus Fromsejer, Stephan P A Sauer, Kurt V Mikkelsen, Lars B S Hemmingsen
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site. Physical chemistry chemical physics : PCCP (2023)
Andreas Erbs Hillers-Bendtsen, Yiwei Zhou, Kurt V Mikkelsen
Investigation of Solvent Effects on the Molecular Energy Storage and Optical Properties of Bicyclooctadiene/Tetracyclooctane Photoswitches. The journal of physical chemistry. A (2023)
Jacob Lynge Elholm, Zacharias Liasi, Marie Kathrine Mikkelsen, Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen
Computational investigation of photoswitch conjugates for molecular solar energy storage. Physical chemistry chemical physics : PCCP (2023)
Ellen T Ekstrøm, Jacob Pedersen, Kurt V Mikkelsen
Solvent-Induced Symmetry Breaking of the Photoinduced Charge Transfer Dynamics in the Bridged Perylene Dimer. The journal of physical chemistry. A (2023)
Ida Lützen Hoff Kjeldsen, Julie Franck Høvring, Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen
The Effects of Solvent Dynamics on the Back Reaction of Solar-Thermal Energy Storage Systems. The journal of physical chemistry. A (2023)
Zacharias Liasi, Andreas Erbs Hillers-Bendtsen, Lasse Jensen, Kurt V Mikkelsen
Elucidating the Mystery of DNA-Templating Effects on a Silver Nanocluster. The journal of physical chemistry letters (2023)
Andreas Erbs Hillers-Bendtsen, Dmytro Bykov, Ashleigh L Barnes, Dmitry Liakh, Hector H Corzo, Jeppe Olsen, Poul Jørgensen, Kurt V Mikkelsen
Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations. The Journal of chemical physics 158 (14) (2023)
Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø Kjeldal, Nicolai Machholdt Høyer, Kurt V Mikkelsen, Stephan P A Sauer
Indirect nuclear spin-spin couplings with third-order contributions added to the SOPPA method. The Journal of chemical physics 158 (12) (2023)
Andreas Erbs Hillers-Bendtsen, Yiwei Zhou, Kurt V Mikkelsen
Investigation of Solvent Effects on the Molecular Energy Storage and Optical Properties of Bicyclooctadiene/Tetracyclooctane Photoswitches. The journal of physical chemistry. A 128 (1) (2023)
Nicolai Machholdt Høyer, Matthew Stanley Johnson, Kurt V Mikkelsen
Perturbation of the UV transitions of formaldehyde by TiO 2 photocatalysts and Au n nanoclusters. Physical chemistry chemical physics : PCCP 24 (18) (2022)
Jacob Pedersen, Kurt V Mikkelsen
A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity. The journal of physical chemistry. A (2022)
Jacob Lynge Elholm, Andreas Erbs Hillers-Bendtsen, Helen Hoelzel, Kasper Moth-Poulsen, Kurt V Mikkelsen
High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Jacob Pedersen, Kurt V Mikkelsen
A benchmark study of aromaticity indexes for benzene, pyridine and the diazines - I. Ground state aromaticity. RSC advances 12 (5) (2022)
Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Kurt V Mikkelsen
Electric Properties of Photochromic Molecules Physisorbed on Silver and Copper Nanoparticles. The journal of physical chemistry. A 126 (20) (2022)
Freja E Storm, Linnea M Folkmann, Thorsten Hansen, Kurt V Mikkelsen
Machine learning the frontier orbital energies of SubPc based triads. Journal of molecular modeling 28 (10) (2022)
Jacob Pedersen, Kurt V Mikkelsen
A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity. The journal of physical chemistry. A 127 (1) (2022)
Jacob Pedersen, Maria H Rasmussen, Kurt V Mikkelsen
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution. Journal of chemical theory and computation (2022)
Oliver Christensen, Rasmus Dalsgaard Schlosser, Rasmus Buus Nielsen, Jes Johansen, Mads Koerstz, Jan H Jensen, Kurt V Mikkelsen
A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates. The journal of physical chemistry. A 126 (10) (2022)
Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Nicolai Machholdt Høyer, Kurt V Mikkelsen
Optimization of the thermochemical properties of the norbornadiene/quadricyclane photochromic couple for solar energy storage using nanoparticles. Physical chemistry chemical physics : PCCP 24 (9) (2022)
Andreas Erbs Hillers-Bendtsen, Yogesh Todarwal, Michael Pittelkow, Patrick Norman, Kurt V Mikkelsen
Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution. The journal of physical chemistry. A 126 (37) (2022)
Mads Georg Rasmussen, Malte Frydenlund Jespersen, Olivier Blacque, Kurt V Mikkelsen, Michal Juríček, Mogens Brøndsted Nielsen
Subphthalocyanine-triangulene dyads: Property tuning for light-harvesting device applications. Energy science & engineering 10 (5) (2022)
Andreas Erbs Hillers-Bendtsen, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Kurt V Mikkelsen
Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications. The journal of physical chemistry. A 126 (17) (2022)
Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Dominik B Orlowski, Eduard Matito, Kurt V Mikkelsen
Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Ida Lützen Hoff Kjeldsen, Julie Franck Høvring, Theo Juncker von Buchwald, Andreas Erbs Hillers-Bendtsen, Kurt V Mikkelsen
The effects of solvation on the back reaction and storage capabilities of solar thermal energy storage systems. Physical chemistry chemical physics : PCCP 24 (9) (2022)
Alvis Mengots, Andreas Erbs Hillers-Bendtsen, Sandra Doria, Frederik Ø Kjeldal, Nicolai Machholdt Høyer, Anne Ugleholdt Petersen, Kurt V Mikkelsen, Mariangela Di Donato, Martina Cacciarini, Mogens Brøndsted Nielsen
Dihydroazulene-Azobenzene-Dihydroazulene Triad Photoswitches. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (48) (2021)
Viktor B R Pedersen, Jeppe Granhøj, Andreas Erbs Hillers-Bendtsen, Anders Kadziola, Kurt V Mikkelsen, Mogens Brøndsted Nielsen
Fulvalene-Based Polycyclic Aromatic Hydrocarbon Ladder-Type Structures: Synthesis and Properties. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (32) (2021)
Andreas Erbs Hillers-Bendtsen, Maria Quant, Kasper Moth-Poulsen, Kurt V Mikkelsen
Investigation of the Structural and Thermochemical Properties of [2.2.2]-Bicyclooctadiene Photoswitches. The journal of physical chemistry. A 125 (48) (2021)
Maria Quant, Andreas Erbs Hillers-Bendtsen, Shima Ghasemi, Máté Erdélyi, Zhihang Wang, Lidiya M Muhammad, Nina Kann, Kurt V Mikkelsen, Kasper Moth-Poulsen
Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage. Chemical science 13 (3) (2021)
Rasmus Fromsejer, Kurt V Mikkelsen, Lars B S Hemmingsen
Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay. Physical chemistry chemical physics : PCCP 23 (45) (2021)
Ugo Jacovella, Eduardo Carrascosa, Jack T Buntine, Nicolai Ree, Kurt V Mikkelsen, Martyn Jevric, Kasper Moth-Poulsen, Evan J Bieske
Photo- and Collision-Induced Isomerization of a Charge-Tagged Norbornadiene-Quadricyclane System. The journal of physical chemistry letters 11 (15) (2020)
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Rosendahl Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik Donovan Hedegård, Roberto Di Remigio, Nanna Holmgaard List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P A Sauer, Kurt V Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aagaard Jensen, Patrick Norman
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of chemical physics 152 (21) (2020)
Karin Holk, Andreas L Vishart, Kurt V Mikkelsen
User-friendly interface for fast and easy construction of Dalton input files. Journal of molecular modeling 26 (10) (2020)
Freja Rydahl Rasmussen, Jakub Kubečka, Vitus Besel, Hanna Vehkamäki, Kurt V Mikkelsen, Merete Bilde, Jonas Elm
Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters. The journal of physical chemistry. A 124 (25) (2020)
Mostafa Abedi, Mátyás Pápai, Kurt V Mikkelsen, Niels E Henriksen, Klaus Braagaard Mo Ller
Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction. The journal of physical chemistry letters 10 (14) (2019)
Allan Christian Petersen, Mads Koerstz, Kurt V Mikkelsen, Theis Ivan Sølling
Electronic Predissociation in the Dichloromethane Cation CH2Cl2+ Electronic State 2A1. The journal of physical chemistry. A 123 (18) (2019)
Martin Drøhse Kilde, Mads Mansø, Dominik B Orlowski, Anne Ugleholdt Petersen, Kasper Moth-Poulsen, Kurt V Mikkelsen, Mogens Brøndsted Nielsen
Norbornadiene-dihydroazulene conjugates. Organic & biomolecular chemistry 17 (33) (2019)
Freja Eilsø Storm, Maria Harris Rasmussen, Kurt V Mikkelsen, Thorsten Hansen
Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation. Physical chemistry chemical physics : PCCP 21 (31) (2019)
Teis Joranger, Jens V Kildgaard, Solvejg Jørgensen, Jonas Elm, Kurt V Mikkelsen
Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters. Physical chemistry chemical physics : PCCP 21 (31) (2019)
Andreas Lynge Vishart, Nicolai Ree, Kurt V Mikkelsen
Graphical user interface for an easy and reliable construction of input files to CP2K. Journal of molecular modeling 25 (5) (2019)
Andreas Erbs Hillers-Bendtsen, Mia Harring Hansen, Kurt V Mikkelsen
The influence of nanoparticles on the excitation energies of the photochromic dihydroazulene/vinylheptafulvene system. Physical chemistry chemical physics : PCCP 21 (12) (2019)
Henrik Gotfredsen, Thomas Holmstrøm, Alberto Viñas Muñoz, Freja Eilsø Storm, Christian G Tortzen, Anders Kadziola, Kurt V Mikkelsen, Ole Hammerich, Mogens Brøndsted Nielsen
Complexation of Fullerenes by Subphthalocyanine Dimers. Organic letters 20 (18) (2018)
Martin Drøhse Kilde, Paloma Garcia Arroyo, Anders S Gertsen, Kurt V Mikkelsen, Mogens Brøndsted Nielsen
Molecular solar thermal systems - control of light harvesting and energy storage by protonation/deprotonation. RSC advances 8 (12) (2018)
Alexandru Vlasceanu, Mads Koerstz, Anders B Skov, Kurt V Mikkelsen, Mogens Brøndsted Nielsen
Multistate Photoswitches: Macrocyclic Dihydroazulene/Azobenzene Conjugates. Angewandte Chemie (International ed. in English) 57 (21) (2018)
Jens Vive Kildgaard, Kurt V Mikkelsen, Merete Bilde, Jonas Elm
Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling. The journal of physical chemistry. A 122 (22) (2018)
Nanna Wahlberg, Anders Ø Madsen, Kurt V Mikkelsen
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model. Journal of molecular modeling 24 (7) (2018)
Nanna Wahlberg, Anders Ø Madsen, Kurt V Mikkelsen
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a heterogeneous dielectric solvation model. Journal of molecular modeling 24 (7) (2018)
Jens Vive Kildgaard, Kurt V Mikkelsen, Merete Bilde, Jonas Elm
Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters. The journal of physical chemistry. A 122 (43) (2018)
Maria Harris Rasmussen, Andreas Lynge Vishart, Freja Eilsø Storm, Kurt V Mikkelsen
Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads. The journal of physical chemistry. A 122 (38) (2018)
Mads Koerstz, Jonas Elm, Kurt V Mikkelsen
Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch. The journal of physical chemistry. A 121 (16) (2017)
Stine T Olsen, Mogens Brøndsted Nielsen, Thorsten Hansen, Mark A Ratner, Kurt V Mikkelsen
A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime. Chemphyschem : a European journal of chemical physics and physical chemistry 18 (12) (2017)
Alexandru Vlasceanu, Benjamin N Frandsen, Anders B Skov, Anne Schou Hansen, Mads Georg Rasmussen, Henrik G Kjaergaard, Kurt V Mikkelsen, Mogens Brøndsted Nielsen
Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain. The Journal of organic chemistry 82 (19) (2017)
Nicolai Ree, Mia Harring Hansen, Anders S Gertsen, Kurt V Mikkelsen
Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage. The journal of physical chemistry. A 121 (46) (2017)
Henrik Gotfredsen, Freja Eilsø Storm, Alberto Viñas Muñoz, Marco Santella, Anders Kadziola, Ole Hammerich, Kurt V Mikkelsen, Mogens Brøndsted Nielsen
Thieno-Fused Subporphyrazines: A New Class of Light Harvesters. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (64) (2017)