| Year |
Citation |
Score |
| 2021 |
Cardenuto MH, Cezar HM, Mikkelsen KV, Sauer SPA, Coutinho K, Canuto S. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 251: 119434. PMID 33465576 DOI: 10.1016/j.saa.2021.119434 |
0.332 |
|
| 2020 |
Jacovella U, Carrascosa E, Buntine JT, Ree N, Mikkelsen KV, Jevric M, Moth-Poulsen K, Bieske EJ. Photo- and Collision-Induced Isomerization of a Charge-Tagged Norbornadiene--Quadricyclane System. The Journal of Physical Chemistry Letters. PMID 32539402 DOI: 10.1021/Acs.Jpclett.0C01198 |
0.383 |
|
| 2020 |
Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Hjorth Dundas KO, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio R, List NH, Faber R, Cabral Tenorio BN, Bast R, ... ... Mikkelsen KV, et al. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of Chemical Physics. 152: 214115. PMID 32505165 DOI: 10.1063/1.5144298 |
0.512 |
|
| 2020 |
Rasmussen FR, Kubečka J, Besel V, Vehkamäki H, Mikkelsen KV, Bilde M, Elm J. Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters. The Journal of Physical Chemistry. A. PMID 32463668 DOI: 10.1021/Acs.Jpca.0C02932 |
0.335 |
|
| 2020 |
Pedersen PD, Mikkelsen KV, Johnson MS. The unexpected effect of aqueous ion pairs on the forbidden n → π* transition in nitrate. Physical Chemistry Chemical Physics : Pccp. PMID 32406445 DOI: 10.1039/D0Cp00958J |
0.302 |
|
| 2019 |
Pedersen PD, Rasmussen MH, Mikkelsen KV, Johnson MS. The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n → π* transition in NO including second order vibronic coupling. Physical Chemistry Chemical Physics : Pccp. PMID 31616875 DOI: 10.1039/C9Cp03774H |
0.326 |
|
| 2019 |
Kilde MD, Murray AH, Andersen CL, Storm FE, Schmidt K, Kadziola A, Mikkelsen KV, Hampel F, Hammerich O, Tykwinski RR, Nielsen MB. Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne. Nature Communications. 10: 3714. PMID 31420550 DOI: 10.1038/S41467-019-11700-0 |
0.323 |
|
| 2019 |
Hillers-Bendtsen AE, Mikkelsen KV. The influence of gold nanoparticles on the two photon absorption of photochromic molecular systems. Physical Chemistry Chemical Physics : Pccp. PMID 31411220 DOI: 10.1039/C9Cp03283E |
0.371 |
|
| 2019 |
Kilde MD, Mansø M, Ree N, Petersen AU, Moth-Poulsen K, Mikkelsen KV, Nielsen MB. Norbornadiene-dihydroazulene conjugates. Organic & Biomolecular Chemistry. PMID 31386755 DOI: 10.1039/C9Ob01545K |
0.367 |
|
| 2019 |
Storm FE, Rasmussen MH, Mikkelsen KV, Hansen T. Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation. Physical Chemistry Chemical Physics : Pccp. PMID 31355839 DOI: 10.1039/C9Cp03297E |
0.39 |
|
| 2019 |
Joranger T, Kildgaard JV, Jørgensen S, Elm J, Mikkelsen KV. Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters. Physical Chemistry Chemical Physics : Pccp. PMID 31347631 DOI: 10.1039/C9Cp02573A |
0.332 |
|
| 2019 |
Abedi M, Pápai M, Mikkelsen KV, Henriksen NE, Møller KB. Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction. The Journal of Physical Chemistry Letters. 10: 3944-3949. PMID 31264882 DOI: 10.1021/Acs.Jpclett.9B01522 |
0.326 |
|
| 2019 |
Petersen AC, Koerstz M, Mikkelsen KV, Sølling TI. Electronic Predissociation in the Dichloromethane Cation CHCl Electronic State A. The Journal of Physical Chemistry. A. PMID 30986053 DOI: 10.1021/Acs.Jpca.9B02022 |
0.358 |
|
| 2019 |
Hillers-Bendtsen AE, Hansen MH, Mikkelsen KV. The influence of nanoparticles on the excitation energies of the photochromic dihydroazulene/vinylheptafulvene system. Physical Chemistry Chemical Physics : Pccp. PMID 30855612 DOI: 10.1039/C8Cp06539J |
0.319 |
|
| 2019 |
Abedi M, Pápai M, Henriksen NE, Møller KB, Nielsen MB, Mikkelsen KV. Theoretical Investigation on the Control of Macrocyclic Dihydroazulene/Azobenzene Photoswitches The Journal of Physical Chemistry C. 123: 25579-25584. DOI: 10.1021/Acs.Jpcc.9B06975 |
0.338 |
|
| 2019 |
Hillers-Bendtsen AE, Kjeldal FØ, Mikkelsen KV. Molecular solar thermal energy storage properties of photochromic molecules physisorbed onto nanoparticles Chemical Physics Letters. 733: 136661. DOI: 10.1016/J.Cplett.2019.136661 |
0.374 |
|
| 2019 |
Hansen MH, Olsen ST, Sylvester-Hvid KO, Mikkelsen KV. Simulation framework for screening of molecular solar thermal systems in the context of a hybrid device Chemical Physics. 519: 92-100. DOI: 10.1016/J.Chemphys.2018.10.020 |
0.321 |
|
| 2018 |
Kjaer C, Lissau H, Salinas NKG, Madsen AØ, Stockett MH, Storm FE, Hansen TH, Andersen JU, Laursen BW, Mikkelsen KV, Brøndsted Nielsen M, Nielsen SB. Luminescence Spectroscopy of Rhodamine Homodimer Dications in Vacuo Reveals Strong Dye-Dye Interactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30576051 DOI: 10.1002/Cphc.201800933 |
0.341 |
|
| 2018 |
Lincke K, Langeland J, Madsen AØ, Kiefer HV, Skov L, Gruber E, Mikkelsen KV, Andersen LH, Nielsen MB. Elucidation of the intrinsic optical properties of hydrogen-bonded and protonated flavin chromophores by photodissociation action spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 30406792 DOI: 10.1039/C8Cp05368E |
0.303 |
|
| 2018 |
Kildgaard JV, Mikkelsen KV, Bilde M, Elm J. Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters. The Journal of Physical Chemistry. A. PMID 30351100 DOI: 10.1021/Acs.Jpca.8B07713 |
0.326 |
|
| 2018 |
Boye IMI, Hansen MH, Mikkelsen KV. The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules. Physical Chemistry Chemical Physics : Pccp. PMID 30175339 DOI: 10.1039/C8Cp03645D |
0.325 |
|
| 2018 |
Rasmussen MH, Vishart AL, Storm FE, Mikkelsen KV. Density Functional Theory Investigation on Boron-Subphthalocyanine-Ferrocene Dyads. The Journal of Physical Chemistry. A. PMID 30157381 DOI: 10.1021/Acs.Jpca.8B04710 |
0.354 |
|
| 2018 |
Wahlberg N, Madsen AØ, Mikkelsen KV. Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model. Journal of Molecular Modeling. 24: 155. PMID 29886556 DOI: 10.1007/S00894-018-3664-1 |
0.32 |
|
| 2018 |
Kildgaard J, Mikkelsen KV, Bilde M, Elm J. Hydration of Atmospheric Molecular Clusters: Systematic Configurational Sampling. The Journal of Physical Chemistry. A. PMID 29741906 DOI: 10.1021/Acs.Jpca.8B02758 |
0.374 |
|
| 2018 |
Gertsen AS, Koerstz M, Mikkelsen KV. Benchmarking triplet-triplet annihilation photon upconversion schemes. Physical Chemistry Chemical Physics : Pccp. 20: 12182-12192. PMID 29683157 DOI: 10.1039/C8Cp00588E |
0.362 |
|
| 2018 |
Ree N, Andersen CL, Kilde MD, Hammerich O, Nielsen MB, Mikkelsen KV. The quest for determining one-electron redox potentials of azulene-1-carbonitriles by calculation. Physical Chemistry Chemical Physics : Pccp. PMID 29484319 DOI: 10.1039/C7Cp08687C |
0.407 |
|
| 2018 |
Lacerda EG, Sauer SPA, Mikkelsen KV, Coutinho K, Canuto S. Theoretical study of the NMR chemical shift of Xe in supercritical condition. Journal of Molecular Modeling. 24: 62. PMID 29464335 DOI: 10.1007/S00894-018-3600-4 |
0.42 |
|
| 2017 |
Ree N, Hansen MH, Gertsen AS, Mikkelsen KV. 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. PMID 29116803 DOI: 10.1021/Acs.Jpca.7B01346 |
0.366 |
|
| 2017 |
Gotfredsen H, Storm FE, Munoz AV, Santella M, Kadziola A, Hammerich O, Mikkelsen KV, Nielsen MB. Thieno-Fused Subporphyrazines - A Novel Class of Light Harvesters. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28949037 DOI: 10.1002/Chem.201704551 |
0.302 |
|
| 2017 |
Huang C, Jevric M, Borges A, Olsen ST, Hamill JM, Zheng JT, Yang Y, Rudnev A, Baghernejad M, Broekmann P, Petersen AU, Wandlowski T, Mikkelsen KV, Solomon GC, Brøndsted Nielsen M, et al. Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique. Nature Communications. 8: 15436. PMID 28530248 DOI: 10.1038/Ncomms15436 |
0.345 |
|
| 2017 |
Mikkelsen KV, Nielsen MB, Ratner MA, Hansen T, Olsen ST. 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. PMID 28371098 DOI: 10.1002/Cphc.201700140 |
0.378 |
|
| 2017 |
Koerstz M, Elm J, Mikkelsen KV. Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch. The Journal of Physical Chemistry. A. PMID 28350172 DOI: 10.1021/Acs.Jpca.7B01207 |
0.364 |
|
| 2017 |
Olsen ST, Hansen T, Mikkelsen KV. Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes. The Journal of Chemical Physics. 146: 104306. PMID 28298124 DOI: 10.1063/1.4978243 |
0.363 |
|
| 2017 |
Olsen ST, Hansen T, Nielsen MB, Ratner MA, Mikkelsen KV. Stepwise “Dark Photoswitching” of Photochromic Dimers in a Junction The Journal of Physical Chemistry C. 121: 3163-3170. DOI: 10.1021/Acs.Jpcc.6B10410 |
0.342 |
|
| 2017 |
Olsen ST, Bols A, Hansen T, Mikkelsen KV. Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles Advances in Quantum Chemistry. 75: 53-102. DOI: 10.1016/Bs.Aiq.2017.03.002 |
0.383 |
|
| 2017 |
Kilde MD, Hansen MH, Broman SL, Mikkelsen KV, Nielsen MB. Expanding the Hammett Correlations for the Vinylheptafulvene Ring-Closure Reaction European Journal of Organic Chemistry. 2017: 1052-1062. DOI: 10.1002/Ejoc.201601435 |
0.312 |
|
| 2017 |
Olsen ST, Brøndsted Nielsen M, Hansen T, Ratner MA, Mikkelsen KV. Cover Picture: A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime (ChemPhysChem 12/2017) Chemphyschem. 18: 1491-1491. DOI: 10.1002/Cphc.201700613 |
0.311 |
|
| 2016 |
Hansen MH, Elm J, Olsen ST, Gejl AN, Storm FE, Frandsen BN, Skov AB, Nielsen MB, Kjaergaard HG, Mikkelsen KV. Theoretical Investigation of Substituent Effects on the Dihydroazulene/Vinylheptafulvene Photoswitch: Increasing the Energy Storage Capacity. The Journal of Physical Chemistry. A. 120: 9782-9793. PMID 27973809 DOI: 10.1021/Acs.Jpca.6B09646 |
0.377 |
|
| 2016 |
Storm FE, Olsen ST, Hansen T, De Vico L, Jackson NE, Ratner MA, Mikkelsen KV. Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy. The Journal of Physical Chemistry. A. PMID 27598315 DOI: 10.1021/Acs.Jpca.6B05518 |
0.359 |
|
| 2016 |
Skov AB, Broman SL, Gertsen AS, Elm J, Jevric M, Cacciarini M, Kadziola A, Mikkelsen KV, Nielsen MB. Aromaticity-Controlled Energy Storage Capacity of the Dihydroazulene-Vinylheptafulvene Photochromic System. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 14567-75. PMID 27552740 DOI: 10.1002/Chem.201601190 |
0.337 |
|
| 2016 |
Olsen ST, Mikkelsen KV. First hyperpolarizability of para-aminoaniline induced by a variety of gold nano particles. Physical Chemistry Chemical Physics : Pccp. 18: 24343-9. PMID 27535788 DOI: 10.1039/C6Cp01078D |
0.32 |
|
| 2016 |
Vlasceanu A, Broman SL, Hansen AS, Skov AB, Cacciarini M, Kadziola A, Kjaergaard HG, Mikkelsen KV, Nielsen MB. Solar Thermal Energy Storage in a Photochromic Macrocycle. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 10796-800. PMID 27253462 DOI: 10.1002/Chem.201602512 |
0.303 |
|
| 2016 |
Gertsen AS, Olsen ST, Broman SL, Nielsen MB, Mikkelsen KV. A DFT Study of Multimode Switching in a Combined DHA/VHF-DTE/DHB System for Use in Solar Heat Batteries The Journal of Physical Chemistry C. 121: 195-201. DOI: 10.1021/Acs.Jpcc.6B10786 |
0.313 |
|
| 2015 |
Lissau H, Frisenda R, Olsen ST, Jevric M, Parker CR, Kadziola A, Hansen T, van der Zant HS, Brøndsted Nielsen M, Mikkelsen KV. Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments. Nature Communications. 6: 10233. PMID 26667583 DOI: 10.1038/Ncomms10233 |
0.366 |
|
| 2015 |
Waxman EM, Elm J, Kurtén T, Mikkelsen KV, Ziemann PJ, Volkamer R. Glyoxal and Methylglyoxal Setschenow Salting Constants in Sulfate, Nitrate, and Chloride Solutions: Measurements and Gibbs Energies. Environmental Science & Technology. 49: 11500-8. PMID 26335375 DOI: 10.1021/Acs.Est.5B02782 |
0.358 |
|
| 2015 |
Elm J, Stockett M, Houmøller J, Åxman Petersen M, Mikkelsen KV, Brøndsted Nielsen M, Brøndsted Nielsen S. Gas-phase spectroscopy of a vinylheptafulvene chromophore. European Journal of Mass Spectrometry (Chichester, England). 21: 569-77. PMID 26307736 DOI: 10.1255/Ejms.1320 |
0.373 |
|
| 2015 |
Cacciarini M, Skov AB, Jevric M, Hansen AS, Elm J, Kjaergaard HG, Mikkelsen KV, Brøndsted Nielsen M. Towards solar energy storage in the photochromic dihydroazulene-vinylheptafulvene system. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 7454-61. PMID 25847100 DOI: 10.1002/Chem.201500100 |
0.325 |
|
| 2015 |
Elm J, Norman P, Mikkelsen KV. Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases. Physical Chemistry Chemical Physics : Pccp. 17: 15701-9. PMID 25811805 DOI: 10.1039/C5Cp01012H |
0.334 |
|
| 2015 |
Petersen AU, Broman SL, Olsen ST, Hansen AS, Du L, Kadziola A, Hansen T, Kjaergaard HG, Mikkelsen KV, Nielsen MB. Controlling two-step multimode switching of dihydroazulene photoswitches. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 3968-77. PMID 25588718 DOI: 10.1002/Chem.201405457 |
0.331 |
|
| 2015 |
Olsen ST, Elm J, Storm FE, Gejl AN, Hansen AS, Hansen MH, Nikolajsen JR, Nielsen MB, Kjaergaard HG, Mikkelsen KV. Computational methodology study of the optical and thermochemical properties of a molecular photoswitch. The Journal of Physical Chemistry. A. 119: 896-904. PMID 25569127 DOI: 10.1021/Jp510678U |
0.312 |
|
| 2015 |
Kurtén T, Elm J, Prisle NL, Mikkelsen KV, Kampf CJ, Waxman EM, Volkamer R. Computational study of the effect of glyoxal-sulfate clustering on the Henry's law coefficient of glyoxal. The Journal of Physical Chemistry. A. 119: 4509-14. PMID 25408201 DOI: 10.1021/Jp510304C |
0.372 |
|
| 2015 |
Nielsen CBO, Mikkelsen KV. Optical properties of pyridine and methyl-pyridinium in water using DFT/MM Molecular Physics. 113: 3253-3263. DOI: 10.1080/00268976.2015.1015643 |
0.449 |
|
| 2015 |
Olsen ST, Hansen T, Mikkelsen KV. Dark Photoswitching Induces Coulomb Blockade Diamond Collapse Journal of Physical Chemistry C. 119: 14829-14833. DOI: 10.1021/Acs.Jpcc.5B00849 |
0.349 |
|
| 2015 |
Olsen ST, Hansen T, Kongsted J, Mikkelsen KV. The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene Chemical Physics. 459: 40-44. DOI: 10.1016/J.Chemphys.2015.07.032 |
0.574 |
|
| 2014 |
Rinkevicius Z, Li X, Sandberg JA, Mikkelsen KV, Ågren H. A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments. Journal of Chemical Theory and Computation. 10: 989-1003. PMID 26580178 DOI: 10.1021/Ct400897S |
0.356 |
|
| 2014 |
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, ... ... Mikkelsen KV, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.765 |
|
| 2014 |
Olsen ST, Arcisauskaite V, Hansen T, Kongsted J, Mikkelsen KV. Computational assignment of redox states to Coulomb blockade diamonds. Physical Chemistry Chemical Physics : Pccp. 16: 17473-8. PMID 25020007 DOI: 10.1039/C4Cp02055C |
0.632 |
|
| 2014 |
Elm J, Norman P, Bilde M, Mikkelsen KV. Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters. Physical Chemistry Chemical Physics : Pccp. 16: 10883-90. PMID 24763512 DOI: 10.1039/C4Cp01206B |
0.319 |
|
| 2014 |
Sjöqvist J, Linares M, Mikkelsen KV, Norman P. QM/MM-MD simulations of conjugated polyelectrolytes: a study of luminescent conjugated oligothiophenes for use as biophysical probes. The Journal of Physical Chemistry. A. 118: 3419-28. PMID 24738472 DOI: 10.1021/Jp5009835 |
0.437 |
|
| 2014 |
Elm J, Mikkelsen KV. Computational approaches for efficiently modelling of small atmospheric clusters Chemical Physics Letters. 615: 26-29. DOI: 10.1016/J.Cplett.2014.09.060 |
0.318 |
|
| 2013 |
Elm J, Fard M, Bilde M, Mikkelsen KV. Interaction of glycine with common atmospheric nucleation precursors. The Journal of Physical Chemistry. A. 117: 12990-7. PMID 24191651 DOI: 10.1021/Jp408962C |
0.349 |
|
| 2013 |
Elm J, Bilde M, Mikkelsen KV. Assessment of binding energies of atmospherically relevant clusters. Physical Chemistry Chemical Physics : Pccp. 15: 16442-5. PMID 23963511 DOI: 10.1039/C3Cp52616J |
0.328 |
|
| 2013 |
Elm J, Bilde M, Mikkelsen KV. Influence of nucleation precursors on the reaction kinetics of methanol with the OH radical. The Journal of Physical Chemistry. A. 117: 6695-701. PMID 23837617 DOI: 10.1021/Jp4051269 |
0.319 |
|
| 2013 |
Elm J, Jørgensen S, Bilde M, Mikkelsen KV. Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: a computational methodology study. Physical Chemistry Chemical Physics : Pccp. 15: 9636-45. PMID 23674114 DOI: 10.1039/C3Cp50192B |
0.382 |
|
| 2013 |
Eriksen JJ, Sauer SP, Mikkelsen KV, Christiansen O, Jensen HJA, Kongsted J. Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline Molecular Physics. 111: 1235-1248. DOI: 10.1080/00268976.2013.793841 |
0.565 |
|
| 2012 |
Elm J, Bilde M, Mikkelsen KV. Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters. Journal of Chemical Theory and Computation. 8: 2071-7. PMID 26593839 DOI: 10.1021/Ct300192P |
0.379 |
|
| 2012 |
Elm J, Lykkebo J, Sørensen TJ, Laursen BW, Mikkelsen KV. Obtaining enhanced circular dichroism in [4]heterohelicenium analogues. The Journal of Physical Chemistry. A. 116: 8744-52. PMID 22857739 DOI: 10.1021/Jp304997B |
0.354 |
|
| 2012 |
Eriksen JJ, Sauer SP, Mikkelsen KV, Jensen HJ, Kongsted J. On the importance of excited state dynamic response electron correlation in polarizable embedding methods. Journal of Computational Chemistry. 33: 2012-22. PMID 22685085 DOI: 10.1002/Jcc.23032 |
0.59 |
|
| 2011 |
Westerlund F, Elm J, Lykkebo J, Carlsson N, Thyrhaug E, Akerman B, Sørensen TJ, Mikkelsen KV, Laursen BW. Direct probing of ion pair formation using a symmetric triangulenium dye. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 10: 1963-73. PMID 22048401 DOI: 10.1039/C1Pp05253E |
0.312 |
|
| 2011 |
Elm J, Lykkebo J, Sørensen TJ, Laursen BW, Mikkelsen KV. Racemization mechanisms and electronic circular dichroism of [4]heterohelicenium dyes: a theoretical study. The Journal of Physical Chemistry. A. 115: 12025-33. PMID 21919514 DOI: 10.1021/Jp206885H |
0.404 |
|
| 2011 |
Eriksen JJ, Olsen JM, Aidas K, Ågren H, Mikkelsen KV, Kongsted J. Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solution. Journal of Computational Chemistry. 32: 2853-64. PMID 21732391 DOI: 10.1002/Jcc.21867 |
0.563 |
|
| 2011 |
Arul Murugan N, Kongsted J, Rinkevicius Z, Aidas K, Mikkelsen KV, Ågren H. Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution. Physical Chemistry Chemical Physics : Pccp. 13: 12506-16. PMID 21660320 DOI: 10.1039/C1Cp20611G |
0.616 |
|
| 2011 |
Olsen ST, Hansen T, Mikkelsen KV. A theoretical approach to molecular single-electron transistors Theoretical Chemistry Accounts. 130: 839-850. DOI: 10.1007/S00214-011-1060-3 |
0.397 |
|
| 2011 |
Sylvester-Hvid KO, Mikkelsen KV, Ratner MA. The iterative self-consistent reaction-field method: The refractive index of pure water International Journal of Quantum Chemistry. 111: 904-913. DOI: 10.1002/Qua.22897 |
0.381 |
|
| 2011 |
Aidas K, Mikkelsen KV, Mennucci B, Kongsted J. Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches International Journal of Quantum Chemistry. 111: 1511-1520. DOI: 10.1002/Qua.22624 |
0.63 |
|
| 2010 |
Olsen JM, Aidas K, Mikkelsen KV, Kongsted J. Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study. Journal of Chemical Theory and Computation. 6: 249-56. PMID 26614335 DOI: 10.1021/Ct900502S |
0.603 |
|
| 2010 |
Kuhlman TS, Kongsted J, Mikkelsen KV, Møller KB, Sølling TI. Interpretation of the ultrafast photoinduced processes in pentacene thin films. Journal of the American Chemical Society. 132: 3431-9. PMID 20175536 DOI: 10.1021/Ja909166S |
0.549 |
|
| 2010 |
Aidas K, Mikkelsen KV, Kongsted J. On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions. Physical Chemistry Chemical Physics : Pccp. 12: 761-8. PMID 20066363 DOI: 10.1039/B915604F |
0.556 |
|
| 2010 |
Mikkelsen KV. Nonlinear optical properties of solvated molecules Journal of Computational Methods in Sciences and Engineering. 10: 489-499. DOI: 10.3233/Jcm-2010-0337 |
0.363 |
|
| 2010 |
Hansen T, Arcisauskaite V, Mikkelsen KV, Kongsted J, Mujica V. Nonlinear optical effects induced by nanoparticles in symmetric molecules Journal of Physical Chemistry C. 114: 20870-20876. DOI: 10.1021/Jp107633Z |
0.547 |
|
| 2010 |
Mogensen D, Mikkelsen KV, Kjaergaard HG. Calculated two-photon electronic transitions in sulfuric acid and its atmospheric relevance Chemical Physics Letters. 498: 18-21. DOI: 10.1016/J.Cplett.2010.08.013 |
0.349 |
|
| 2010 |
Madsen MS, Gross A, Mikkelsen KV. Determining molecule-particle reaction parameters International Journal of Quantum Chemistry. 111: 1740-1747. DOI: 10.1002/Qua.22833 |
0.394 |
|
| 2009 |
Limacher PA, Mikkelsen KV, Lüthi HP. On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional. The Journal of Chemical Physics. 130: 194114. PMID 19466828 DOI: 10.1063/1.3139023 |
0.402 |
|
| 2009 |
Møgelhøj A, Aidas K, Mikkelsen KV, Sauer SP, Kongsted J. Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics. The Journal of Chemical Physics. 130: 134508. PMID 19355752 DOI: 10.1063/1.3098255 |
0.555 |
|
| 2009 |
Jensen L, Åstrand P, Mikkelsen KV. Molecular Mechanics Interaction Models for Optical Electronic Properties Journal of Computational and Theoretical Nanoscience. 6: 270-291. DOI: 10.1166/Jctn.2009.1036 |
0.342 |
|
| 2009 |
Aidas K, Kongsted J, Sabin JR, Oddershede J, Mikkelsen KV, Sauer SPA. The Effect of Solvation on the Mean Excitation Energy of Glycine The Journal of Physical Chemistry Letters. 1: 242-245. DOI: 10.1021/Jz900100D |
0.606 |
|
| 2009 |
Kuhlman TS, Mikkelsen KV, Møller KB, Sølling TI. Charge-resonance excitations in symmetric molecules – Comparison of linear response DFT with CC3 for the excited states of a model dimer Chemical Physics Letters. 478: 127-131. DOI: 10.1016/J.Cplett.2009.07.067 |
0.365 |
|
| 2009 |
Arcisauskaite V, Kongsted J, Hansen T, Mikkelsen KV. Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method Chemical Physics Letters. 470: 285-288. DOI: 10.1016/J.Cplett.2009.01.067 |
0.588 |
|
| 2008 |
Kongsted J, Aidas K, Mikkelsen KV, Sauer SP. On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding. Journal of Chemical Theory and Computation. 4: 267-77. PMID 26620658 DOI: 10.1021/Ct700285J |
0.581 |
|
| 2008 |
Aidas K, Møgelhoj A, Nilsson EJ, Johnson MS, Mikkelsen KV, Christiansen O, Söderhjelm P, Kongsted J. On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution. The Journal of Chemical Physics. 128: 194503. PMID 18500876 DOI: 10.1063/1.2918537 |
0.609 |
|
| 2008 |
Aidas K, Mikkelsen KV, Kongsted J. Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach Journal of Computational Methods in Sciences and Engineering. 7: 135-158. DOI: 10.3233/Jcm-2007-7204 |
0.617 |
|
| 2008 |
Nadykto AB, Natsheh AA, Yu F, Mikkelsen KV, Herb J. Computational Quantum Chemistry: A New Approach to Atmospheric Nucleation Advances in Quantum Chemistry. 55: 449-478. DOI: 10.1016/S0065-3276(07)00221-3 |
0.361 |
|
| 2008 |
Gross A, Nielsen OJ, Mikkelsen KV. From Molecules to Droplets Advances in Quantum Chemistry. 55: 355-385. DOI: 10.1016/S0065-3276(07)00217-1 |
0.402 |
|
| 2008 |
Møgelhøj A, Aidas K, Mikkelsen KV, Kongsted J. Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles Chemical Physics Letters. 460: 129-136. DOI: 10.1016/J.Cplett.2008.06.004 |
0.548 |
|
| 2008 |
Madsen MS, Gross A, Falsig H, Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation Chemical Physics. 348: 21-30. DOI: 10.1016/J.Chemphys.2008.02.008 |
0.572 |
|
| 2007 |
Aidas K, Møgelhøj A, Kjaer H, Nielsen CB, Mikkelsen KV, Ruud K, Christiansen O, Kongsted J. Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches. The Journal of Physical Chemistry. A. 111: 4199-210. PMID 17474726 DOI: 10.1021/Jp068693E |
0.636 |
|
| 2007 |
Nielsen CB, Christiansen O, Mikkelsen KV, Kongsted J. Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde. The Journal of Chemical Physics. 126: 154112. PMID 17461619 DOI: 10.1063/1.2711182 |
0.644 |
|
| 2007 |
Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models. The Journal of Chemical Physics. 126: 034510. PMID 17249887 DOI: 10.1063/1.2424713 |
0.629 |
|
| 2007 |
Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Agren H. Hydrogen bonding effects on infrared and Raman spectra of drug molecules. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 66: 213-24. PMID 16829171 DOI: 10.1016/J.Saa.2006.02.045 |
0.369 |
|
| 2007 |
Mikkelsen K. Homogenoues Solvent Models for Linear and Nonlinear Optical Properties Computing Letters. 3: 315-331. DOI: 10.1163/157404007782913192 |
0.332 |
|
| 2007 |
Aidas K, Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water Chemical Physics Letters. 442: 322-328. DOI: 10.1016/J.Cplett.2007.06.003 |
0.61 |
|
| 2006 |
Paterson MJ, Kongsted J, Christiansen O, Mikkelsen KV, Nielsen CB. Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water. The Journal of Chemical Physics. 125: 184501. PMID 17115759 DOI: 10.1063/1.2363997 |
0.576 |
|
| 2006 |
Nadykto AB, Al Natsheh A, Yu F, Mikkelsen KV, Ruuskanen J. Quantum nature of the sign preference in ion-induced nucleation. Physical Review Letters. 96: 125701. PMID 16605928 DOI: 10.1103/Physrevlett.96.125701 |
0.309 |
|
| 2006 |
Mikkelsen KV. Correlated electronic structure nonlinear response methods for structured environments. Annual Review of Physical Chemistry. 57: 365-402. PMID 16599815 DOI: 10.1146/Annurev.Physchem.57.032905.104740 |
0.353 |
|
| 2006 |
Osted A, Kongsted J, Mikkelsen KV, Astrand PO, Christiansen O. Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method. The Journal of Chemical Physics. 124: 124503. PMID 16599693 DOI: 10.1063/1.2176615 |
0.636 |
|
| 2006 |
Kongsted J, Pedersen TB, Jensen L, Hansen AE, Mikkelsen KV. Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide. Journal of the American Chemical Society. 128: 976-82. PMID 16417389 DOI: 10.1021/Ja056611E |
0.585 |
|
| 2006 |
Falsig H, Gross A, Kongsted J, Osted A, Sloth M, Mikkelsen KV, Christiansen O. Uptake of phenol on aerosol particles. The Journal of Physical Chemistry. A. 110: 660-70. PMID 16405338 DOI: 10.1021/Jp0536201 |
0.586 |
|
| 2006 |
Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Ågren H. Density functional theory calculations of hydrogen bonding energies of drug molecules Journal of Molecular Structure: Theochem. 776: 61-68. DOI: 10.1016/J.Theochem.2006.06.042 |
0.315 |
|
| 2006 |
Osted A, Kongsted J, Mikkelsen KV, Christiansen O. The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method Chemical Physics Letters. 429: 430-435. DOI: 10.1016/J.Cplett.2006.08.060 |
0.643 |
|
| 2006 |
Natsheh AA, Nadykto AB, Mikkelsen KV, Yu F, Ruuskanen J. Coexistence of metastable nitric acid dihydrates: A molecular level contribution to understanding the formation of polar stratospheric clouds crystals Chemical Physics Letters. 426: 20-25. DOI: 10.1016/J.Cplett.2006.05.082 |
0.311 |
|
| 2006 |
Al Natsheh A, Mikkelsen KV, Ruuskanen J. Theoretical investigation of the coexistence of α and β-nitric acid trihydrates (NAT) molecular conformations Chemical Physics. 324: 210-215. DOI: 10.1016/J.Chemphys.2005.11.032 |
0.309 |
|
| 2005 |
Hansen T, Jensen L, Åstrand PO, Mikkelsen KV. Frequency-Dependent Polarizabilities of Amino Acids as Calculated by an Electrostatic Interaction Model. Journal of Chemical Theory and Computation. 1: 626-33. PMID 26641684 DOI: 10.1021/Ct050053C |
0.343 |
|
| 2005 |
Sylvester-Hvid KO, Mikkelsen KV, Nymand TM, Astrand PO. Refractive index of liquid water in different solvent models. The Journal of Physical Chemistry. A. 109: 905-14. PMID 16838963 DOI: 10.1021/Jp046556G |
0.372 |
|
| 2005 |
Aidas K, Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution. The Journal of Physical Chemistry. A. 109: 8001-10. PMID 16834182 DOI: 10.1021/Jp0527094 |
0.634 |
|
| 2005 |
Laursen BW, Reynisson J, Mikkelsen KV, Bechgaard K, Harrit N. 2,6,10-Tris(dialkylamino)trioxatriangulenium salts: a new promising fluorophore. Ion-pair formation and aggregation in non-polar solvents. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 4: 568-76. PMID 16052261 DOI: 10.1039/B501584G |
0.307 |
|
| 2005 |
Frederiksen PK, McIlroy SP, Nielsen CB, Nikolajsen L, Skovsen E, Jørgensen M, Mikkelsen KV, Ogilby PR. Two-photon photosensitized production of singlet oxygen in water. Journal of the American Chemical Society. 127: 255-69. PMID 15631475 DOI: 10.1021/Ja0452020 |
0.304 |
|
| 2005 |
Gross A, Mikkelsen KV. A Theoretical Model to Calculate Fundamental Physical Parameters for Molecule–Particle Interactions Advances in Quantum Chemistry. 50: 125-142. DOI: 10.1016/S0065-3276(05)50007-8 |
0.406 |
|
| 2005 |
Hansen T, Pedersen TB, Mikkelsen KV. A molecule wired: Electrostatic investigation Chemical Physics Letters. 405: 118-122. DOI: 10.1016/J.Cplett.2005.01.104 |
0.345 |
|
| 2005 |
Kongsted J, Pedersen TB, Strange M, Osted A, Hansen AE, Mikkelsen KV, Pawlowski F, Jørgensen P, Hättig C. Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution Chemical Physics Letters. 401: 385-392. DOI: 10.1016/J.Cplett.2004.11.082 |
0.557 |
|
| 2004 |
Kongsted J, Osted A, Mikkelsen KV, Astrand PO, Christiansen O. Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study. The Journal of Chemical Physics. 121: 8435-45. PMID 15511167 DOI: 10.1063/1.1804957 |
0.626 |
|
| 2004 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. The Journal of Chemical Physics. 120: 3787-98. PMID 15268543 DOI: 10.1063/1.1642593 |
0.613 |
|
| 2004 |
Nadykto AB, Natsheh AA, Yu F, Mikkelsen KV, Ruuskanen J. Effect of Molecular Structure and Hydration on the Uptake of Gas-Phase Sulfuric Acid by Charged Clusters/Ultrafine Particles Aerosol Science and Technology. 38: 349-353. DOI: 10.1080/02786820490426084 |
0.304 |
|
| 2004 |
Jensen L, Åstrand P, Mikkelsen KV. Microscopic and Macroscopic Polarization in C60Fullerene Clusters as Calculated by an Electrostatic Interaction Model The Journal of Physical Chemistry B. 108: 8226-8233. DOI: 10.1021/Jp049919L |
0.358 |
|
| 2004 |
Kongsted J, Osted A, Pedersen TB, Mikkelsen KV, Christiansen O. Then→ π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study† The Journal of Physical Chemistry A. 108: 8624-8632. DOI: 10.1021/Jp049540Z |
0.619 |
|
| 2004 |
Osted A, Kongsted J, Mikkelsen KV, Christiansen O. Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods† The Journal of Physical Chemistry A. 108: 8646-8658. DOI: 10.1021/Jp048910G |
0.63 |
|
| 2004 |
Al Natsheh A, Nadykto AB, Mikkelsen KV, Yu F, Ruuskanen J. Sulfuric Acid and Sulfuric Acid Hydrates in the Gas Phase: A DFT Investigation† The Journal of Physical Chemistry A. 108: 8914-8929. DOI: 10.1021/Jp048858O |
0.381 |
|
| 2004 |
Gross A, Barnes I, Sørensen RM, Kongsted J, Mikkelsen KV. A Theoretical Study of the Reaction between CH3S(OH)CH3and O2† The Journal of Physical Chemistry A. 108: 8659-8671. DOI: 10.1021/Jp048852Z |
0.501 |
|
| 2004 |
Sylvester-Hvid KO, Mikkelsen KV, Norman P, Jonsson D, Ågren H. Sign Change of Hyperpolarizabilities of Solvated Water, Revised: Effects of Equilibrium and Nonequilibrium Solvation† The Journal of Physical Chemistry A. 108: 8961-8965. DOI: 10.1021/Jp048697O |
0.362 |
|
| 2004 |
Kongsted J, Pedersen TB, Osted A, Hansen AE, Mikkelsen KV, Christiansen O. Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model The Journal of Physical Chemistry A. 108: 3632-3641. DOI: 10.1021/Jp037836J |
0.617 |
|
| 2004 |
Kongsted J, Hansen AE, Pedersen TB, Osted A, Mikkelsen KV, Christiansen O. A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures Chemical Physics Letters. 391: 259-266. DOI: 10.1016/J.Cplett.2004.05.014 |
0.565 |
|
| 2004 |
Hansen T, Mikkelsen KV. Molecular properties of molecules between electrodes Theoretical Chemistry Accounts. 111: 122-131. DOI: 10.1007/S00214-003-0547-Y |
0.335 |
|
| 2003 |
OSTED A, KONGSTED J, MIKKELSEN K, CHRISTIANSEN O. A CC2 dielectric continuum model and a CC2 molecular mechanics model Molecular Physics. 101: 2055-2071. DOI: 10.1080/0026897031000109338 |
0.641 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods The Journal of Chemical Physics. 119: 10519-10535. DOI: 10.1063/1.1619951 |
0.622 |
|
| 2003 |
Nielsen CB, Sauer SPA, Mikkelsen KV. Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation Journal of Chemical Physics. 119: 3849-3870. DOI: 10.1063/1.1587131 |
0.377 |
|
| 2003 |
Sloth M, Bilde M, Mikkelsen KV. A quantum mechanical/molecular mechanical approach to the investigation of particle–molecule interactions The Journal of Chemical Physics. 118: 10085-10092. DOI: 10.1063/1.1571820 |
0.397 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Linear response functions for coupled cluster/molecular mechanics including polarization interactions The Journal of Chemical Physics. 118: 1620-1633. DOI: 10.1063/1.1529680 |
0.648 |
|
| 2003 |
Sloth M, Jørgensen S, Bilde M, Mikkelsen KV. Investigation of Particle−Molecule Interactions by Use of a Dielectric Continuum Model The Journal of Physical Chemistry A. 107: 8623-8629. DOI: 10.1021/Jp030545Q |
0.307 |
|
| 2003 |
Jensen L, Sylvester-Hvid KO, Mikkelsen KV, Åstrand P. A Dipole Interaction Model for the Molecular Second Hyperpolarizability The Journal of Physical Chemistry A. 107: 2270-2276. DOI: 10.1021/Jp026208J |
0.403 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water The Journal of Physical Chemistry A. 107: 2578-2588. DOI: 10.1021/Jp022171R |
0.632 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method Journal of Molecular Structure: Theochem. 632: 207-225. DOI: 10.1016/S0166-1280(03)00300-2 |
0.643 |
|
| 2002 |
KONGSTED J, OSTED A, MIKKELSEN KV, CHRISTIANSEN O. The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories Molecular Physics. 100: 1813-1828. DOI: 10.1080/00268970110117106 |
0.584 |
|
| 2002 |
Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV. A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation Journal of Chemical Physics. 117: 13-26. DOI: 10.1063/1.1480871 |
0.375 |
|
| 2002 |
Jørgensen S, Ratner MA, Mikkelsen KV. Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism The Journal of Chemical Physics. 116: 10902-10908. DOI: 10.1063/1.1469611 |
0.412 |
|
| 2002 |
Poulsen TD, Ogilby PR, Mikkelsen KV. Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model The Journal of Chemical Physics. 116: 3730-3738. DOI: 10.1063/1.1436478 |
0.445 |
|
| 2002 |
Jensen L, Åstrand P, Osted A, Kongsted J, Mikkelsen KV. Polarizability of molecular clusters as calculated by a dipole interaction model The Journal of Chemical Physics. 116: 4001-4010. DOI: 10.1063/1.1433747 |
0.614 |
|
| 2002 |
Olsen L, Christiansen O, Hemmingsen L, Sauer SPA, Mikkelsen KV. Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects The Journal of Chemical Physics. 116: 1424-1434. DOI: 10.1063/1.1428340 |
0.382 |
|
| 2002 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method Chemical Physics Letters. 364: 379-386. DOI: 10.1016/S0009-2614(02)01286-1 |
0.618 |
|
| 2001 |
Poulsen TD, Ogilby PR, Mikkelsen KV. A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method The Journal of Chemical Physics. 115: 7843-7851. DOI: 10.1063/1.1400138 |
0.429 |
|
| 2001 |
Jørgensen S, Ratner MA, Mikkelsen KV. Heterogeneous solvation: An ab initio approach The Journal of Chemical Physics. 115: 3792-3803. DOI: 10.1063/1.1387979 |
0.379 |
|
| 2001 |
Poulsen TD, Kongsted J, Osted A, Ogilby PR, Mikkelsen KV. The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach The Journal of Chemical Physics. 115: 2393-2400. DOI: 10.1063/1.1374559 |
0.605 |
|
| 2001 |
Nielsen CB, Mikkelsen KV, Sauer SPA. A multipole second order Møller-Plesset solvent reaction field method Journal of Chemical Physics. 114: 7753-7760. DOI: 10.1063/1.1362415 |
0.433 |
|
| 2001 |
Poulsen TD, Mikkelsen KV, Fripiat JG, Jacquemin D, Champagne B. MP2 correlation effects upon the electronic and vibrational properties of polyyne Journal of Chemical Physics. 114: 5917-5922. DOI: 10.1063/1.1353550 |
0.343 |
|
| 2001 |
Kongsted J, Osted A, Jensen L, Åstrand P, Mikkelsen KV. Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study The Journal of Physical Chemistry B. 105: 10243-10248. DOI: 10.1021/Jp0121724 |
0.554 |
|
| 2001 |
Poulsen TD, Frederiksen PK, Jørgensen M, Mikkelsen KV, Ogilby PR. Two-Photon Singlet Oxygen Sensitizers: Quantifying, Modeling, and Optimizing the Two-Photon Absorption Cross Section The Journal of Physical Chemistry A. 105: 11488-11495. DOI: 10.1021/Jp011974W |
0.328 |
|
| 2001 |
Jensen KP, Mikkelsen KV. Semi-empirical studies of cobalamins, corrin models, and cobaloximes. The nucleotide loop does not strain the corrin ring in cobalamins Inorganica Chimica Acta. 323: 5-15. DOI: 10.1016/S0020-1693(01)00525-4 |
0.343 |
|
| 2001 |
Jensen L, ?strand P, Mikkelsen KV. An atomic capacitance-polarizability model for the calculation of molecular dipole moments and polarizabilities International Journal of Quantum Chemistry. 84: 513-522. DOI: 10.1002/Qua.1405 |
0.407 |
|
| 2001 |
Gross A, Mikkelsen KV, Stockwell WR. A phase-space method for arbitrary bimolecular gas-phase reactions: Application to the CH3CHO+HO and CH3OOH+HO reactions International Journal of Quantum Chemistry. 84: 493-512. DOI: 10.1002/Qua.1404 |
0.392 |
|
| 2001 |
Gross A, Mikkelsen KV, Stockwell WR. A phase-space method for arbitrary bimolecular gas-phase reactions: Theoretical description International Journal of Quantum Chemistry. 84: 479-492. DOI: 10.1002/Qua.1403 |
0.378 |
|
| 2000 |
Christiansen O, Nymand TM, Mikkelsen KV. A theoretical study of the electronic spectrum of water The Journal of Chemical Physics. 113: 8101-8112. DOI: 10.1063/1.1316035 |
0.392 |
|
| 2000 |
Poulsen TD, Mikkelsen KV, Fripiat JG, Champagne B. Unrestricted Hartree-Fock band structure calculations for polymers: Application to a cross-talk system Journal of Chemical Physics. 113: 5958-5964. DOI: 10.1063/1.1290615 |
0.322 |
|
| 2000 |
Jaszuński M, Mikkelsen KV, Rizzo A, Witanowski M. A Study of the Nitrogen NMR Spectra of Azoles and their Solvent Dependence The Journal of Physical Chemistry A. 104: 1466-1473. DOI: 10.1021/Jp994204H |
0.409 |
|
| 2000 |
Jensen L, Åstrand P, Sylvester-Hvid KO, Mikkelsen KV. Frequency-Dependent Molecular Polarizability Calculated within an Interaction Model The Journal of Physical Chemistry A. 104: 1563-1569. DOI: 10.1021/Jp993077M |
0.359 |
|
| 1999 |
Poulsen TD, Ogilby PR, Mikkelsen KV. Quadratic response of molecules in a nonequilibrium and equilibrium solvation model: Generalizations to include both singlet and triplet perturbations The Journal of Chemical Physics. 111: 2678-2685. DOI: 10.1063/1.479543 |
0.383 |
|
| 1999 |
Åstrand P, Ruud K, Mikkelsen KV, Helgaker T. Rovibrationally averaged magnetizability, rotational g factor, and indirect spin–spin coupling of the hydrogen fluoride molecule The Journal of Chemical Physics. 110: 9463-9468. DOI: 10.1063/1.478912 |
0.348 |
|
| 1999 |
Christiansen O, Mikkelsen KV. Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation The Journal of Chemical Physics. 110: 8348-8360. DOI: 10.1063/1.478745 |
0.421 |
|
| 1999 |
Christiansen O, Mikkelsen KV. A coupled-cluster solvent reaction field method The Journal of Chemical Physics. 110: 1365-1375. DOI: 10.1063/1.478026 |
0.416 |
|
| 1999 |
Poulsen TD, Ogilby PR, Mikkelsen KV. The a1Δg→ X3Σg-Transition in Molecular Oxygen: Interpretation of Solvent Effects on Spectral Shifts The Journal of Physical Chemistry A. 103: 3418-3422. DOI: 10.1021/Jp984782I |
0.367 |
|
| 1999 |
Sylvester-Hvid KO, Mikkelsen KV, Ratner MA. Refractive Indices of Molecules in Vapor and Liquid: Calculations on Benzene The Journal of Physical Chemistry A. 103: 8447-8457. DOI: 10.1021/Jp983328B |
0.318 |
|
| 1999 |
Sylvester-Hvid KO, Mikkelsen KV, Jonsson D, Norman P, Ågren H. Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model The Journal of Physical Chemistry A. 103: 8375-8383. DOI: 10.1021/Jp983271T |
0.346 |
|
| 1999 |
Sylvester-Hvid KO, Åstrand P, Ratner MA, Mikkelsen KV. Frequency-Dependent Molecular Polarizability and Refractive Index: Are Substituent Contributions Additive? The Journal of Physical Chemistry A. 103: 1818-1821. DOI: 10.1021/Jp981196G |
0.367 |
|
| 1999 |
Larsson P, Kristensen LM, Mikkelsen KV. Studies of hyperpolarizabilities forpara-nitroaniline in the charge-transfer state: Application of a reaction-field response method International Journal of Quantum Chemistry. 75: 449-456. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<449::Aid-Qua11>3.0.Co;2-0 |
0.351 |
|
| 1999 |
Mikkelsen KV, Ruud K, Helgaker T. Solvent effects on the NMR parameters of H2S and HCN Journal of Computational Chemistry. 20: 1281-1291. DOI: 10.1002/(Sici)1096-987X(199909)20:12<1281::Aid-Jcc8>3.0.Co;2-C |
0.424 |
|
| 1998 |
Todd MD, Mikkelsen KV, Albertsson J, Chen W, Kristjánsdóttir ÁG, Matsson O, Mikkelsen KV, Senning A. Basis Set and Nuclear Relaxation Effects in Hole and Electron Transfer in a Water Dimer System. Acta Chemica Scandinavica. 52: 864-867. DOI: 10.3891/Acta.Chem.Scand.52-0864 |
0.311 |
|
| 1998 |
Luo Y, Norman P, Ågren H, Sylvester-Hvid KO, Mikkelsen KV. Dielectric and optical properties of pure liquids by means ofab initioreaction field theory Physical Review E. 57: 4778-4785. DOI: 10.1103/Physreve.57.4778 |
0.325 |
|
| 1998 |
Jonsson D, Norman P, Ågren H, Luo Y, Sylvester-Hvid KO, Mikkelsen KV. Excited state polarizabilities in solution obtained by cubic response theory: Calculations on para-, ortho-, and meta-nitroaniline The Journal of Chemical Physics. 109: 6351-6357. DOI: 10.1063/1.477277 |
0.371 |
|
| 1998 |
Sylvester-Hvid KO, Mikkelsen KV, Jonsson D, Norman P, Ågren H. Nonlinear optical response of molecules in a nonequilibrium solvation model The Journal of Chemical Physics. 109: 5576-5584. DOI: 10.1063/1.477175 |
0.361 |
|
| 1998 |
Åstrand P, Mikkelsen KV, Jo/rgensen P, Ruud K, Helgaker T. Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide The Journal of Chemical Physics. 108: 2528-2537. DOI: 10.1063/1.475656 |
0.432 |
|
| 1998 |
Ruud K, Ågren H, Dahle P, Helgaker T, Rizzo A, Coriani S, Koch H, Sylvester-Hvid KO, Mikkelsen KV. The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model The Journal of Chemical Physics. 108: 599-603. DOI: 10.1063/1.475422 |
0.403 |
|
| 1998 |
Poulsen TD, Ogilby PR, Mikkelsen KV. Solvent Effects on the O2(a1Δg)−O2(X3Σg-) Radiative Transition: Comments Regarding Charge-Transfer Interactions The Journal of Physical Chemistry A. 102: 9829-9832. DOI: 10.1021/Jp982567W |
0.311 |
|
| 1998 |
Poulsen TD, Ogilby PR, Mikkelsen KV. Polarizabilities of the First Excited (a1Δg) and Ground (X3) States of Molecular Oxygen The Journal of Physical Chemistry A. 102: 8970-8973. DOI: 10.1021/Jp981925S |
0.336 |
|
| 1998 |
Åstrand P, Ruud K, Mikkelsen KV, Helgaker T. Atomic Charges of the Water Molecule and the Water Dimer The Journal of Physical Chemistry A. 102: 7686-7691. DOI: 10.1021/Jp980574E |
0.348 |
|
| 1998 |
Åstrand P, Mikkelsen KV. Atomic magnetizability tensors of benzene and fluoro- and chlorobenzenes Magnetic Resonance in Chemistry. 36: 92-97. DOI: 10.1002/(Sici)1097-458X(199802)36:2<92::Aid-Omr223>3.0.Co;2-M |
0.365 |
|
| 1997 |
Ruud K, Helgaker T, Rizzo A, Coriani S, Mikkelsen KV. The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model The Journal of Chemical Physics. 107: 894-901. DOI: 10.1063/1.474387 |
0.402 |
|
| 1997 |
Ro/nne C, Thrane L, Åstrand P, Wallqvist A, Mikkelsen KV, Keiding SR. Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation The Journal of Chemical Physics. 107: 5319-5331. DOI: 10.1063/1.474242 |
0.326 |
|
| 1997 |
Mikkelsen KV, Jo/rgensen P, Ruud K, Helgaker T. A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules The Journal of Chemical Physics. 106: 1170-1180. DOI: 10.1063/1.473212 |
0.383 |
|
| 1997 |
Nymand TM, Åstrand P, Mikkelsen KV. Chemical Shifts in Liquid Water Calculated by Molecular Dynamics Simulations and Shielding Polarizabilities The Journal of Physical Chemistry B. 101: 4105-4110. DOI: 10.1021/Jp9637338 |
0.402 |
|
| 1997 |
Luo Y, Ågren H, Mikkelsen KV. Unique determination of the cavity radius in Onsager reaction field theory Chemical Physics Letters. 275: 145-150. DOI: 10.1016/S0009-2614(97)00731-8 |
0.35 |
|
| 1997 |
Åstrand P, Ruud K, Mikkelsen KV, Helgaker T. The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule Chemical Physics Letters. 271: 163-166. DOI: 10.1016/S0009-2614(97)00429-6 |
0.346 |
|
| 1996 |
Åstrand P, Mikkelsen KV. Calculation of nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule The Journal of Chemical Physics. 104: 648-653. DOI: 10.1063/1.470860 |
0.379 |
|
| 1996 |
Fernández B, Christiansen O, Bludsky O, Jo/rgensen P, Mikkelsen KV. Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents The Journal of Chemical Physics. 104: 629-635. DOI: 10.1063/1.470858 |
0.413 |
|
| 1996 |
Åstrand P, Mikkelsen KV, Ruud K, Helgaker T. Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution The Journal of Physical Chemistry. 100: 19771-19782. DOI: 10.1021/Jp961701E |
0.381 |
|
| 1996 |
Mikkelsen KV, Sylvester-Hvid KO. Molecular Response Method for Solvated Molecules in Nonequilibrium Solvation The Journal of Physical Chemistry. 100: 9116-9126. DOI: 10.1021/Jp9535405 |
0.402 |
|
| 1996 |
Jakobsen S, Mikkelsen KV, Pedersen SU. Calculations of Intramolecular Reorganization Energies for Electron-Transfer Reactions Involving Organic Systems The Journal of Physical Chemistry. 100: 7411-7417. DOI: 10.1021/Jp9535250 |
0.327 |
|
| 1996 |
Mikkelsen KV, Ruud K, Helgaker T. Magnetizability and nuclear shielding constants of solvated water Chemical Physics Letters. 253: 443-447. DOI: 10.1016/0009-2614(96)00264-3 |
0.389 |
|
| 1995 |
Mikkelsen KV, Cesar A, Ågren H, Jensen HJA. Multiconfigurational self‐consistent reaction field theory for nonequilibrium solvation The Journal of Chemical Physics. 103: 9010-9023. DOI: 10.1063/1.470011 |
0.358 |
|
| 1995 |
Mikkelsen KV, Luo Y, Ågren H, Jo/rgensen P. Sign change of hyperpolarizabilities of solvated water The Journal of Chemical Physics. 102: 9362-9367. DOI: 10.1063/1.468803 |
0.343 |
|
| 1995 |
Luo Y, Ågren H, Jørgensen P, Mikkelsen KV. Response Theory and Calculations of Molecular Hyperpolarizabilities Advances in Quantum Chemistry. 26: 165-237. DOI: 10.1016/S0065-3276(08)60113-6 |
0.36 |
|
| 1995 |
Mikkelsen KV, Kmit M. Laser field induced charge transfer: Para-nitroaniline coupled to a quantum mechanical radiation field Theoretica Chimica Acta. 90: 307-322. DOI: 10.1007/Bf01113538 |
0.347 |
|
| 1994 |
Mikkelsen KV, Jo/rgensen P, Jensen HJA. A multiconfiguration self‐consistent reaction field response method The Journal of Chemical Physics. 100: 6597-6607. DOI: 10.1063/1.467069 |
0.441 |
|
| 1994 |
Mikkelsen KV, Luo Y, Ågren H, Jo/rgensen P. Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory The Journal of Chemical Physics. 100: 8240-8250. DOI: 10.1063/1.466767 |
0.401 |
|
| 1994 |
Kuriyama Y, Ogilby PR, Mikkelsen KV. Solvent Effects on the Oxygen-Organic Molecule Charge-Transfer Absorption The Journal of Physical Chemistry. 98: 11918-11923. DOI: 10.1021/J100097A018 |
0.303 |
|
| 1994 |
Mikkelsen KV, Linse P, Aastrand P, Karlstroem G. Molecular Dynamics Simulation of the Solvation of Benzene Anion. Structural and Dynamic Aspects The Journal of Physical Chemistry. 98: 8209-8215. DOI: 10.1021/J100084A044 |
0.356 |
|
| 1994 |
Billing GD, Mikkelsen KV. Dynamical model for SN2 reactions in solution. The Cl−+CH3Cl → ClCH3 + Cl− reaction Chemical Physics. 182: 249-262. DOI: 10.1016/0301-0104(94)00037-9 |
0.332 |
|
| 1994 |
Todd MD, Todd RH, Mikkelsen KV. Proton transfer-based molecular devices: Theory and review Journal of Molecular Structure: Theochem. 314: 49-71. DOI: 10.1016/0166-1280(94)03801-Q |
0.301 |
|
| 1994 |
Todd MD, Mikkelsen KV. Basis set effects on the direct calculation of intermolecular coupling elements for electron transfer reactions Inorganica Chimica Acta. 226: 237-245. DOI: 10.1016/0020-1693(94)04091-5 |
0.35 |
|
| 1993 |
Mikkelsen KV, Skov LK, Nar H, Farver O. Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate. Proceedings of the National Academy of Sciences of the United States of America. 90: 5443-5. PMID 8516286 DOI: 10.1073/Pnas.90.12.5443 |
0.384 |
|
| 1992 |
Nordfors D, Ågren H, Mikkelsen KV. The XPS core spectral functions of free and physisorbed molecular oxygen Chemical Physics. 164: 173-182. DOI: 10.1016/0301-0104(92)87141-U |
0.327 |
|
| 1992 |
Ågren H, Knuts S, Mikkelsen K, Jensen H. Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Application to azabenzenes Chemical Physics. 159: 211-225. DOI: 10.1016/0301-0104(92)80071-3 |
0.382 |
|
| 1991 |
Mikkelsen KV, Pedersen SU, Lund H, Swanstroem P. A new and rigorous method for calculating intramolecular reorganization energies for electron-transfer reactions: applied for self-exchange reactions involving alkyl and benzyl radicals The Journal of Physical Chemistry. 95: 8892-8899. DOI: 10.1021/J100175A087 |
0.343 |
|
| 1991 |
Linse P, Mikkelsen KV. Molecular dynamics simulation of the solvation of benzene anion with different charge distributions: application to self-exchange electron-transfer reactions The Journal of Physical Chemistry. 95: 4843-4848. DOI: 10.1021/J100165A046 |
0.338 |
|
| 1991 |
Ågren H, Mikkelsen KV. Theory of solvent effects on electronic spectra Journal of Molecular Structure: Theochem. 234: 425-467. DOI: 10.1016/0166-1280(91)89027-X |
0.423 |
|
| 1990 |
Mikkelsen KV, Aagren H. A theoretical study of solvent effects on the radiative deactivation of singlet molecular oxygen (1.DELTA.gO2) The Journal of Physical Chemistry. 94: 6220-6227. DOI: 10.1021/J100379A014 |
0.33 |
|
| 1989 |
Medina‐Llanos C, Ågren H, Mikkelsen KV, Jensen HJA. Self‐consistent reaction field calculations of photoelectron binding energies for solvated molecules The Journal of Chemical Physics. 90: 6422-6435. DOI: 10.1063/1.456308 |
0.409 |
|
| 1989 |
Mikkelsen KV, Ratner MA. Dynamical theory of electron transfer: Inclusion of inner‐shell reorganization The Journal of Chemical Physics. 90: 4237-4247. DOI: 10.1063/1.455780 |
0.344 |
|
| 1988 |
Mikkelsen KV, Ågren H, Jensen HJA, Helgaker T. A multiconfigurational self‐consistent reaction‐field method The Journal of Chemical Physics. 89: 3086-3095. DOI: 10.1063/1.454965 |
0.395 |
|
| 1988 |
Ågren H, Medina-Llanos C, Mikkelsen KV, Jensen HA. On the validity of the equivalent core approximation in Born-Haber analyses of liquids and solutions Chemical Physics Letters. 153: 322-327. DOI: 10.1016/0009-2614(88)80149-0 |
0.352 |
|
| 1988 |
Mikkelsen KV, Ratner MA. Specific solvation effects on electron transfer International Journal of Quantum Chemistry. 34: 707-720. DOI: 10.1002/Qua.560340871 |
0.353 |
|
| 1987 |
Mikkelsen KV, Dalgaard E, Swanstroem P. Electron-transfer reactions in solution: an ab initio approach The Journal of Physical Chemistry. 91: 3081-3092. DOI: 10.1021/J100295A088 |
0.314 |
|
| 1987 |
Mikkelsen KV, Ratner MA. Electron transfer reactions dynamically coupled to a dielectric medium: Orientational effects and bridge assistance International Journal of Quantum Chemistry. 32: 341-354. DOI: 10.1002/Qua.560320735 |
0.356 |
|
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