Works matching AU Mikkelsen, Kurt V.

Results: 67

Extended Tetrathiafulvalenes with Fluoreno[3,2‐b]fluorene and Diindeno[1,2‐b : 1′,2′‐i]anthracene Cores.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 5, p. 1, doi. 10.1002/chem.202302688

By:

Granhøj, Jeppe;
Zalibera, Michal;
Malček, Michal;
Bliksted Roug Pedersen, Viktor;
Erbs Hillers‐Bendtsen, Andreas;
Mikkelsen, Kurt V.;
Rapta, Peter;
Brøndsted Nielsen, Mogens

Publication type:

Article

Heterocyclic [9]Helicenes Exhibiting Bright Circularly Polarized Luminescence.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202301815

By:

Warthegau, Stefan S.;
Hillers‐Bendtsen, Andreas E.;
Pedersen, Stephan K.;
Rindom, Cecilie;
Bræstrup, Christoffer;
Jensen, Jeppe S.;
Hammerich, Ole;
Thomsen, Maria S.;
Kamounah, Fadhil S.;
Norman, Patrick;
Mikkelsen, Kurt V.;
Brock‐Nannestad, Theis;
Pittelkow, Michael

Publication type:

Article

Dihydroazulene‐Azobenzene‐Dihydroazulene Triad Photoswitches.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 48, p. 12437, doi. 10.1002/chem.202101533

By:

Mengots, Alvis;
Erbs Hillers‐Bendtsen, Andreas;
Doria, Sandra;
Ørsted Kjeldal, Frederik;
Machholdt Høyer, Nicolai;
Ugleholdt Petersen, Anne;
Mikkelsen, Kurt V.;
Di Donato, Mariangela;
Cacciarini, Martina;
Brøndsted Nielsen, Mogens

Publication type:

Article

Cover Feature: Fulvalene‐Based Polycyclic Aromatic Hydrocarbon Ladder‐Type Structures: Synthesis and Properties (Chem. Eur. J. 32/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 32, p. 8231, doi. 10.1002/chem.202101583

By:

Bliksted Roug Pedersen, Viktor;
Granhøj, Jeppe;
Erbs Hillers‐Bendtsen, Andreas;
Kadziola, Anders;
Mikkelsen, Kurt V.;
Brøndsted Nielsen, Mogens

Publication type:

Article

Fulvalene‐Based Polycyclic Aromatic Hydrocarbon Ladder‐Type Structures: Synthesis and Properties.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 32, p. 8315, doi. 10.1002/chem.202100984

By:

Bliksted Roug Pedersen, Viktor;
Granhøj, Jeppe;
Erbs Hillers‐Bendtsen, Andreas;
Kadziola, Anders;
Mikkelsen, Kurt V.;
Brøndsted Nielsen, Mogens

Publication type:

Article

Electric and magnetic properties of the nitroethene molecule.

Published in:

Molecular Physics, 1997, v. 92, n. 1, p. 89, doi. 10.1080/002689797170644

By:

Astrand, Per-Olof;
Ruud, Kenneth;
Mikkelsen, Kurt V.;
Helgaker, Trygve

Publication type:

Article

Cover Feature: Molecular Solar Thermal Energy Storage Systems with Long Discharge Times Based on the Dihydroazulene/Vinylheptafulvene Couple (Eur. J. Org. Chem. 10/2019).

Published in:

European Journal of Organic Chemistry, 2019, v. 2019, n. 10, p. 1963, doi. 10.1002/ejoc.201900304

By:

Mogensen, Josefine;
Christensen, Oliver;
Kilde, Martin Drøhse;
Abildgaard, Martin;
Metz, Lotte;
Kadziola, Anders;
Jevric, Martyn;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Molecular Solar Thermal Energy Storage Systems with Long Discharge Times Based on the Dihydroazulene/Vinylheptafulvene Couple.

Published in:

European Journal of Organic Chemistry, 2019, v. 2019, n. 10, p. 1986, doi. 10.1002/ejoc.201801776

By:

Mogensen, Josefine;
Christensen, Oliver;
Kilde, Martin Drøhse;
Abildgaard, Martin;
Metz, Lotte;
Kadziola, Anders;
Jevric, Martyn;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Dialkylated Dihydroazulene and Vinylheptafulvene Derivatives – Synthesis and Switching Properties.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 20, p. 2932, doi. 10.1002/ejoc.201700446

By:

Lubrin, Nickie C. M.;
Vlasceanu, Alexandru;
Frandsen, Benjamin N.;
Skov, Anders B.;
Kilde, Martin Drøhse;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Expanding the Hammett Correlations for the Vinylheptafulvene Ring-Closure Reaction.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 6, p. 1052, doi. 10.1002/ejoc.201601435

By:

Kilde, Martin Drøhse;
Hansen, Mia Harring;
Broman, Søren Lindbæk;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Solvent effects on the NMR parameters of H<sub>2</sub>S and HCN.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1281, doi. 10.1002/(SICI)1096-987X(199909)20:12<1281::AID-JCC8>3.0.CO;2-C

By:

Mikkelsen, Kurt V.;
Ruud, Kenneth;
Helgaker, Trygve

Publication type:

Article

Thieno-Fused Subporphyrazines: A New Class of Light Harvesters.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 64, p. 16194, doi. 10.1002/chem.201704551

By:

Gotfredsen, Henrik;
Storm, Freja Eilsø;
Muñoz, Alberto Viñas;
Santella, Marco;
Kadziola, Anders;
Hammerich, Ole;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Aromaticity-Controlled Energy Storage Capacity of the Dihydroazulene-Vinylheptafulvene Photochromic System.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 41, p. 14567, doi. 10.1002/chem.201601190

By:

Skov, Anders B.;
Broman, Søren Lindbæk;
Gertsen, Anders S.;
Elm, Jonas;
Jevric, Martyn;
Cacciarini, Martina;
Kadziola, Anders;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Solar Thermal Energy Storage in a Photochromic Macrocycle.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 31, p. 10796, doi. 10.1002/chem.201602512

By:

Vlasceanu, Alexandru;
Broman, Søren L.;
Hansen, Anne S.;
Skov, Anders B.;
Cacciarini, Martina;
Kadziola, Anders;
Kjaergaard, Henrik G.;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Towards Solar Energy Storage in the Photochromic Dihydroazulene-Vinylheptafulvene System.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 20, p. 7454, doi. 10.1002/chem.201500100

By:

Cacciarini, Martina;
Skov, Anders B.;
Jevric, Martyn;
Hansen, Anne S.;
Elm, Jonas;
Kjaergaard, Henrik G.;
Mikkelsen, Kurt V.;
Brøndsted Nielsen, Mogens

Publication type:

Article

Photocatalytic chloride-to-chlorine conversion by ionic iron in aqueous aerosols: a combined experimental, quantum chemical, and chemical equilibrium model study.

Published in:

Aerosol Research (AR), 2024, v. 2, n. 1, p. 31, doi. 10.5194/ar-2-31-2024

By:

Mikkelsen, Marie K.;
Liisberg, Jesper B.;
van Herpen, Maarten M. J. W.;
Mikkelsen, Kurt V.;
Johnson, Matthew S.

Publication type:

Article

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para -nitroaniline.

Published in:

Molecular Physics, 2013, v. 111, n. 9-11, p. 1235, doi. 10.1080/00268976.2013.793841

By:

Eriksen, Janus J.;
Sauer, Stephan P.A.;
Mikkelsen, Kurt V.;
Christiansen, Ove;
Jensen, Hans Jørgen Aa.;
Kongsted, Jacob

Publication type:

Article

Interaction energies between aerosol precursors formed in the photo-oxidation of α-pinene.

Published in:

Molecular Physics, 2004, v. 102, n. 21/22, p. 2361, doi. 10.1080/00268970412331317805

By:

Slotth, Marianne;
Bilde, Merete;
Mikkelsen, Kurt V.

Publication type:

Article

A CC2 dielectric continuum model and a CC2 molecular mechanics model.

Published in:

Molecular Physics, 2003, v. 101, n. 13, p. 2055, doi. 10.1080/0026897031000109338

By:

Osted, Anders;
Kongsted, Jacob;
Mikkelsen, Kurt V.;
Christiansen, Ove

Publication type:

Article

The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories.

Published in:

Molecular Physics, 2002, v. 100, n. 11, p. 1813, doi. 10.1080/00268970110117106

By:

Kongsted, Jacob;
Osted, Anders;
Mikkelsen, Kurt V.;
Christiansen, Ove

Publication type:

Article

Controlling Two-Step Multimode Switching of Dihydroazulene Photoswitches.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 10, p. 3968, doi. 10.1002/chem.201405457

By:

Petersen, Anne U.;
Broman, Søren L.;
Olsen, Stine T.;
Hansen, Anne S.;
Du, Lin;
Kadziola, Anders;
Hansen, Thorsten;
Kjaergaard, Henrik G.;
Mikkelsen, Kurt V.;
Brøndsted Nielsen, Mogens

Publication type:

Article

Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study.

Published in:

Molecular Physics, 2020, v. 118, n. 18, p. 1, doi. 10.1080/00268976.2020.1764645

By:

Olesen, Kristian B.;
Pedersen, Anne-Sofie Dahl;
Nikolajsen, Lasse V.;
Andersson, Martin P.;
Sølling, Theis I.;
Sauer, Stephan P. A.;
Mikkelsen, Kurt V.

Publication type:

Article

Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 40, p. 1, doi. 10.1002/anie.202309543

By:

Hillers‐Bendtsen, Andreas Erbs;
Elholm, Jacob Lynge;
Obel, Oscar Berlin;
Hölzel, Helen;
Moth‐Poulsen, Kasper;
Mikkelsen, Kurt V.

Publication type:

Article

Machine learning the frontier orbital energies of SubPc based triads.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05262-0

By:

Storm, Freja E.;
Folkmann, Linnea M.;
Hansen, Thorsten;
Mikkelsen, Kurt V.

Publication type:

Article

User-friendly interface for fast and easy construction of Dalton input files.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04482-6

By:

Holk, Karin;
Vishart, Andreas L.;
Mikkelsen, Kurt V.

Publication type:

Article

Graphical user interface for an easy and reliable construction of input files to CP2K.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3987-6

By:

Vishart, Andreas Lynge;
Ree, Nicolai;
Mikkelsen, Kurt V.

Publication type:

Article

Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3664-1

By:

Wahlberg, Nanna;
Madsen, Anders Ø.;
Mikkelsen, Kurt V.

Publication type:

Article

Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a heterogeneous dielectric solvation model.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3657-0

By:

Wahlberg, Nanna;
Madsen, Anders Ø.;
Mikkelsen, Kurt V.

Publication type:

Article

Theoretical study of the NMR chemical shift of Xe in supercritical condition.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3600-4

By:

Lacerda, Evanildo G.;
Sauer, Stephan P. A.;
Mikkelsen, Kurt V.;
Coutinho, Kaline;
Canuto, Sylvio

Publication type:

Article

Molecular properties of molecules between electrodes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 122, doi. 10.1007/s00214-003-0547-y

By:

Hansen, Thorsten;
Mikkelsen, Kurt V.

Publication type:

Article

Subphthalocyanine–triangulene dyads: Property tuning for light‐harvesting device applications.

Published in:

Energy Science & Engineering, 2022, v. 10, n. 5, p. 1752, doi. 10.1002/ese3.1071

By:

Rasmussen, Mads Georg;
Jespersen, Malte Frydenlund;
Blacque, Olivier;
Mikkelsen, Kurt V.;
Juríček, Michal;
Nielsen, Mogens Brøndsted

Publication type:

Article

Imparting Stability to Organic Photovoltaic Components through Molecular Engineering: Mitigating Reactions with Singlet Oxygen.

Published in:

ChemSusChem, 2023, v. 16, n. 12, p. 1, doi. 10.1002/cssc.202202320

By:

Henke, Petr;
Rindom, Cecilie;
Kanta Aryal, Um;
Frydenlund Jespersen, Malte;
Broløs, Line;
Mansø, Mads;
Turkovic, Vida;
Madsen, Morten;
Mikkelsen, Kurt V.;
Ogilby, Peter R.;
Brøndsted Nielsen, Mogens

Publication type:

Article

Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates.

Published in:

Angewandte Chemie, 2023, v. 135, n. 40, p. 1, doi. 10.1002/ange.202309543

By:

Hillers‐Bendtsen, Andreas Erbs;
Elholm, Jacob Lynge;
Obel, Oscar Berlin;
Hölzel, Helen;
Moth‐Poulsen, Kasper;
Mikkelsen, Kurt V.

Publication type:

Article

Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 11, p. 1, doi. 10.1002/qua.26891

By:

Pedersen, Jacob;
Mikkelsen, Kurt V.

Publication type:

Article

Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐addition.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26523

By:

Jespersen, Malte F.;
Jørgensen, Solvejg;
Johnson, Matthew S.;
Mikkelsen, Kurt V.

Publication type:

Article

Specific solvation effects on electron transfer.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, p. 707, doi. 10.1002/qua.560340871

By:

Mikkelsen, Kurt V.;
Ratner, Mark A.

Publication type:

Article

Electron transfer reactions dynamically coupled to a dielectric medium: Orientational effects and bridge assistance.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, p. 341, doi. 10.1002/qua.560320735

By:

Mikkelsen, Kurt V.;
Ratner, Mark A.

Publication type:

Article

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 25, p. 2012, doi. 10.1002/jcc.23032

By:

Eriksen, Janus J.;
Sauer, Stephan P. A.;
Mikkelsen, Kurt V.;
Jensen, Hans J. Aa.;
Kongsted, Jacob

Publication type:

Article

Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2853, doi. 10.1002/jcc.21867

By:

Eriksen, Janus J.;
Olsen, Jógvan Magnus H.;
Aidas, Kȩstutis;
Ågren, Hans;
Mikkelsen, Kurt V.;
Kongsted, Jacob

Publication type:

Article

Synthesis and Properties of Acetylenic Scaffolds Modeling Segments of 6,6,12‐Graphyne.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 22, p. 1, doi. 10.1002/chem.202500360

By:

Krøll, Peter Lundgård;
Johansen, Magnus Bukhave;
Hillers‐Bendtsen, Andreas Erbs;
Ali El‐Sayed, Ahmed;
Dowds, Mathias;
Knakkergaard Knub, Andrea;
Pedersen, Viktor Bliksted Roug;
Mikkelsen, Kurt V.;
Brøndsted Nielsen, Mogens

Publication type:

Article

Tuning Tetramethoxy‐acridiniums for Fluorophores and Organic Photoredox Catalysis.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 4, p. 1, doi. 10.1002/chem.202403451

By:

Nowack, Marko H.;
Johansen, Magnus B.;
Sams, Søren;
Hillers‐Bendtsen, Andreas E.;
Mikkelsen, Kurt V.;
Laursen, Bo W.

Publication type:

Article

Norbornadiene‐Quadricyclane Photoswitches with Enhanced Solar Spectrum Match.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202401430

By:

Aslam, Adil S.;
Muhammad, Lidiya M.;
Erbs Hillers‐Bendtsen, Andreas;
Mikkelsen, Kurt V.;
Moth‐Poulsen, Kasper

Publication type:

Article

Pyrene Functionalized Norbornadiene‐Quadricyclane Fluorescent Photoswitches: Characterization of their Spectral Properties and Application in Imaging of Amyloid Beta Plaques.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202400322

By:

Ghasemi, Shima;
Shamsabadi, Monika;
Olesund, Axel;
Najera, Francisco;
Erbs Hillers‐Bendtsen, Andreas;
Edhborg, Fredrik;
Aslam, Adil S.;
Larsson, Wera;
Wang, Zhihang;
Amombo Noa, Francoise M.;
Salthouse, Rebecca Jane;
Öhrström, Lars;
Hölzel, Helen;
Perez‐Inestrosa, E.;
Mikkelsen, Kurt V.;
Hanrieder, Jörg;
Albinsson, Bo;
Dreos, Ambra;
Moth‐Poulsen, Kasper

Publication type:

Article

Multistate Photoswitches: Macrocyclic Dihydroazulene/Azobenzene Conjugates.

Published in:

Angewandte Chemie, 2018, v. 130, n. 21, p. 6177, doi. 10.1002/ange.201712942

By:

Vlasceanu, Alexandru;
Koerstz, Mads;
Skov, Anders B.;
Mikkelsen, Kurt V.;
Nielsen, Mogens Brøndsted

Publication type:

Article

Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique.

Published in:

Nature Communications, 2017, v. 8, n. 5, p. 15436, doi. 10.1038/ncomms15436

By:

Huang, Cancan;
Jevric, Martyn;
Borges, Anders;
Olsen, Stine T.;
Hamill, Joseph M.;
Zheng, Jue-Ting;
Yang, Yang;
Rudnev, Alexander;
Baghernejad, Masoud;
Broekmann, Peter;
Petersen, Anne Ugleholdt;
Wandlowski, Thomas;
Mikkelsen, Kurt V.;
Solomon, Gemma C.;
Brøndsted Nielsen, Mogens;
Hong, Wenjing

Publication type:

Article

Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments.

Published in:

Nature Communications, 2015, v. 6, n. 12, p. 10233, doi. 10.1038/ncomms10233

By:

Lissau, Henriette;
Frisenda, Riccardo;
Olsen, Stine T.;
Jevric, Martyn;
Parker, Christian R.;
Kadziola, Anders;
Hansen, Thorsten;
van der Zant, Herre S. J.;
Brøndsted Nielsen, Mogens;
Mikkelsen, Kurt V.

Publication type:

Article

An atomic capacitance-polarizability model for the calculation of molecular dipole moments and polarizabilities.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 5, p. 513, doi. 10.1002/qua.1405

By:

Jensen, Lasse;
Åstrand, Per‐Olof;
Mikkelsen, Kurt V.

Publication type:

Article

Proton transfer reactions in solution.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 221, doi. 10.1002/(SICI)1097-461X(2000)77:1<221::AID-QUA21>3.0.CO;2-6

By:

Jørgensen, Solvejg;
Mikkelsen, Kurt V.

Publication type:

Article

Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 449, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<449::AID-QUA11>3.0.CO;2-0

By:

Larsson, Per-Erik;
Kristensen, Lars M.;
Mikkelsen, Kurt V.

Publication type:

Article

Front Cover: Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity (ChemPhotoChem 8/2019).

Published in:

ChemPhotoChem, 2019, v. 3, n. 8, p. 575, doi. 10.1002/cptc.201900183

By:

Skov, Anders B.;
Ree, Nicolai;
Gertsen, Anders S.;
Chabera, Pavel;
Uhlig, Jens;
Lissau, Jonas S.;
Nucci, Luigi;
Pullerits, Tõnu;
Mikkelsen, Kurt V.;
Brøndsted Nielsen, Mogens;
Sølling, Theis I.;
Hansen, Thorsten

Publication type:

Article