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1

Two-Photon Photosensitized Production of Singlet Oxygen in Water

Frederiksen, Peter K., McIlroy, Sean P., Nielsen, Christian B., Nikolajsen, Lars, Skovsen, Esben, Jørgensen, Mikkel, Mikkelsen, Kurt V., Ogilby, Peter R.

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 327 KB

english, 2005

2

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

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

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 830 KB

english, 2013

3

Simulation Framework for Screening of Molecular Solar Thermal Systems in the Context of a Hybrid Device

Hansen, Mia Harring, Olsen, Stine T., Sylvester-Hvid, Kristian O., Mikkelsen, Kurt V.

Journal:

Chemical Physics

Year:

2018

Language:

english

File:

PDF, 122 KB

english, 2018

4

Atomic magnetizability tensors of benzene and fluoro- and chlorobenzenes

Per-Olof Åstrand, Kurt V. Mikkelsen

Journal:

Magnetic Resonance in Chemistry

Year:

1998

Language:

english

File:

PDF, 260 KB

english, 1998

5

The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method

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

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 193 KB

english, 2006

6

Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 509 KB

english, 2003

7

Electron tunneling in solid-state electron-transfer reactions

Mikkelsen, Kurt V., Ratner, Mark A.

Journal:

Chemical Reviews

Year:

1987

Language:

english

File:

PDF, 6.17 MB

english, 1987

8

Erratum to: “Identification of neck-shoulder disorders in a 1 year follow-up study. Validation of a questionnaire-based method” [Pain 86 (2000) 305–310]

Anette Kaergaard, Johan Hviid Andersen, Kurt Rasmussen, Sigurd Mikkelsen

Journal:

Year:

2001

Language:

english

File:

PDF, 32 KB

english, 2001

9

Anxiety and depression in patients with chronic obstructive pulmonary disease (COPD). A review

Mikkelsen, Rie Lambæk, Middelboe, Thomas, Pisinger, Charlotta, Stage, Kurt Bjerregaard

Journal:

Nordic Journal of Psychiatry

Year:

2004

Language:

english

File:

PDF, 87 KB

english, 2004

10

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

Kongsted, Jacob, Aidas, Kestutis, Mikkelsen, Kurt V., Sauer, Stephan P. A.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 134 KB

english, 2008

11

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation

Ro̸nne, Cecilie, Thrane, Lars, Åstrand, Per-Olof, Wallqvist, Anders, Mikkelsen, Kurt V., Keiding, So̸ren R.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 560 KB

english, 1997

12

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

KONGSTED, JACOB, OSTED, ANDERS, MIKKELSEN, KURT V., CHRISTIANSEN, OVE

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 1.23 MB

english, 2002

13

QM/MM-MD Simulations of Conjugated Polyelectrolytes: A Study of Luminescent Conjugated Oligothiophenes for Use as Biophysical Probes

Sjöqvist, Jonas, Linares, Mathieu, Mikkelsen, Kurt V., Norman, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

14

Solar Thermal Energy Storage in a Photochromic Macrocycle

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

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.14 MB

english, 2016

15

Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes

Olsen, Stine T., Hansen, Thorsten, Mikkelsen, Kurt V.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 6.87 MB

english, 2017

16

A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime

Olsen, Stine T., Brøndsted Nielsen, Mogens, Hansen, Thorsten, Ratner, Mark A., Mikkelsen, Kurt V.

Journal:

Year:

2017

File:

PDF, 742 KB

2017

17

Hydration of Atmospheric Molecular Clusters: Systematic Configurational Sampling

Kildgaard, Jens, Mikkelsen, Kurt V., Bilde, Merete, Elm, Jonas

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 7.66 MB

english, 2018

18

[Offshore Technology Conference Offshore Technology Conference - Houston, Texas, USA (2018-04-30)] Offshore Technology Conference - AOGV: New Method for Process Isolation

Rosén, Kenneth O., Aamodt, Kjetil, Mikkelsen, Kurt

Language:

english

File:

PDF, 802 KB

english

19

Density Functional Theory Investigation on Boron-Subphthalocyanine-Ferrocene Dyads

Rasmussen, Maria Harris, Vishart, Andreas Lynge, Storm, Freja Eilsø, Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 26.95 MB

english, 2018

20

Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne

Kilde, Martin Drøhse, Murray, Adrian H., Andersen, Cecilie Lindholm, Storm, Freja Eilsø, Schmidt, Katrin, Kadziola, Anders, Mikkelsen, Kurt V., Hampel, Frank, Hammerich, Ole, Tykwinski, Rik R., Nielse

Journal:

Nature Communications

Year:

2019

Language:

english

File:

PDF, 1012 KB

english, 2019

21

Solvent effects on the NMR parameters of H2S and HCN

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

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 231 KB

english, 1999

22

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

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

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 381 KB

english, 1999

23

Proton transfer reactions in solution

Solvejg Jørgensen, Kurt V. Mikkelsen

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 554 KB

english, 2000

24

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

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

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 683 KB

english, 2011

25

Magnetizability and nuclear shielding constants of solvated water

Kurt V. Mikkelsen, Kenneth Ruud, Trygve Helgaker

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 364 KB

english, 1996

26

Basis set effects on the direct calculation of intermolecular coupling elements for electron transfer reactions

Matthew D. Todd, Kurt V. Mikkelsen

Journal:

Inorganica Chimica Acta

Year:

1994

Language:

english

File:

PDF, 920 KB

english, 1994

27

A self-consistent reaction field approach to liquid photoionization

Hans Ågren, Carmen Median Llanos, Kurt V. Mikkelsen

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.16 MB

english, 1987

28

Dynamical model for SN2 reactions in solution. The Cl−+CH3Cl → ClCH3 + Cl− reaction

Gert D. Billing, Kurt V. Mikkelsen

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.16 MB

english, 1994

29

Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation

Marianne Sloth Madsen, Allan Gross, Hanne Falsig, Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, Ove Christiansen

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 215 KB

english, 2008

30

A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

Jacob Kongsted, Aage E. Hansen, Thomas Bondo Pedersen, Anders Osted, Kurt V. Mikkelsen, Ove Christiansen

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 221 KB

english, 2004

31

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Jacob Kongsted, Thomas Bondo Pedersen, Mikkel Strange, Anders Osted, Aage E. Hansen, Kurt V. Mikkelsen, Filip Pawlowski, Poul Jørgensen, Christof Hättig

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 182 KB

english, 2005

32

A molecule wired: Electrostatic investigation

Thorsten Hansen, Thomas Bondo Pedersen, Kurt V. Mikkelsen

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005

33

Coexistence of metastable nitric acid dihydrates: A molecular level contribution to understanding the formation of polar stratospheric clouds crystals

Anas Al Natsheh, Alexey B. Nadykto, Kurt V. Mikkelsen, Fangqun Yu, Juhani Ruuskanen

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 189 KB

english, 2006

34

Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

Kestutis Aidas, Jacob Kongsted, Christian B. Nielsen, Kurt V. Mikkelsen, Ove Christiansen, Kenneth Ruud

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 267 KB

english, 2007

35

Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles

Andreas Møgelhøj, Kestutis Aidas, Kurt V. Mikkelsen, Jacob Kongsted

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 263 KB

english, 2008

36

Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method

Vaida Arcisauskaite, Jacob Kongsted, Thorsten Hansen, Kurt V. Mikkelsen

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 244 KB

english, 2009

37

Charge-resonance excitations in symmetric molecules – Comparison of linear response DFT with CC3 for the excited states of a model dimer

Thomas S. Kuhlman, Kurt V. Mikkelsen, Klaus B. Møller, Theis I. Sølling

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 443 KB

english, 2009

38

Calculated two-photon electronic transitions in sulfuric acid and its atmospheric relevance

Ditte Mogensen, Kurt V. Mikkelsen, Henrik G. Kjaergaard

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 290 KB

english, 2010

39

Hydrogen bonding effects on infrared and Raman spectra of drug molecules

Laban Bondesson, Kurt V. Mikkelsen, Yi Luo, Per Garberg, Hans Ågren

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2007

Language:

english

File:

PDF, 1.49 MB

english, 2007

40

Density functional theory calculations of hydrogen bonding energies of drug molecules

Laban Bondesson, Kurt V. Mikkelsen, Yi Luo, Per Garberg, Hans Ågren

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 201 KB

english, 2006

41

Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method

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

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 103 KB

english, 2002

42

The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule

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

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 262 KB

english, 1997

43

Unique determination of the cavity radius in Onsager reaction field theory

Yi Luo, Hans Ågren, Kurt V. Mikkelsen

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 385 KB

english, 1997

44

Semi-empirical studies of cobalamins, corrin models, and cobaloximes. The nucleotide loop does not strain the corrin ring in cobalamins

Kasper P. Jensen, Kurt V. Mikkelsen

Journal:

Inorganica Chimica Acta

Year:

2001

Language:

english

File:

PDF, 181 KB

english, 2001

45

Collision-induced electronic transitions in complexes between benzene and molecular oxygen

Boris F. Minaev, Kurt V. Mikkelsen, Hans Ågren

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 1.31 MB

english, 1997

46

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

Lasse Jensen, Per-Olof Åstrand, Kurt V. Mikkelsen

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 146 KB

english, 2001

47

Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

Kęstutis Aidas, Kurt V. Mikkelsen, Benedetta Mennucci, Jacob Kongsted

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 163 KB

english, 2011

48

Determining molecule–particle reaction parameters

Marianne Sloth Madsen, Allan Gross, Kurt V. Mikkelsen

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 114 KB

english, 2011

49

The iterative self-consistent reaction-field method: The refractive index of pure water

Kristian O. Sylvester-Hvid, Kurt V. Mikkelsen, Mark A. Ratner

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 143 KB

english, 2011

50

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

Kurt V. Mikkelsen, Mark A. Ratner

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 794 KB

english, 1987

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