Kurt V. Mikkelsen
Kurt V. Mikkelsen
Professor of Theoretical Chemistry, Department of Chemistry, University of Copenhagen
Patvirtintas el. paštas
The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
C Ro/nne, L Thrane, PO Åstrand, A Wallqvist, KV Mikkelsen, SR Keiding
The Journal of chemical physics 107 (14), 5319-5331, 1997
Electron tunneling in solid-state electron-transfer reactions
KV Mikkelsen, MA Ratner
Chemical Reviews 87 (1), 113-153, 1987
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional
PA Limacher, KV Mikkelsen, HP Lüthi
The Journal of chemical physics 130 (19), 2009
A multiconfigurational self‐consistent reaction‐field method
KV Mikkelsen, H Ågren, HJ Jensen, T Helgaker
The Journal of chemical physics 89 (5), 3086-3095, 1988
Polarizability of molecular clusters as calculated by a dipole interaction model
L Jensen, PO Åstrand, A Osted, J Kongsted, KV Mikkelsen
The Journal of chemical physics 116 (10), 4001-4010, 2002
Two-photon photosensitized production of singlet oxygen in water
PK Frederiksen, SP McIlroy, CB Nielsen, L Nikolajsen, E Skovsen, ...
Journal of the American Chemical Society 127 (1), 255-269, 2005
Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory
KV Mikkelsen, Y Luo, H Ågren, P Jo/rgensen
The Journal of chemical physics 100 (11), 8240-8250, 1994
Assessment of density functional theory in predicting structures and free energies of reaction of atmospheric prenucleation clusters
J Elm, M Bilde, KV Mikkelsen
Journal of chemical theory and computation 8 (6), 2071-2077, 2012
A multiconfiguration self‐consistent reaction field response method
KV Mikkelsen, P Jo/rgensen, HJA Jensen
The Journal of chemical physics 100 (9), 6597-6607, 1994
Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde
CB Nielsen, O Christiansen, KV Mikkelsen, J Kongsted
The Journal of chemical physics 126 (15), 2007
Two-photon photosensitized production of singlet oxygen: sensitizers with phenylene− ethynylene-based chromophores
SP McIlroy, E Cló, L Nikolajsen, PK Frederiksen, CB Nielsen, ...
The Journal of organic chemistry 70 (4), 1134-1146, 2005
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
J Kongsted, A Osted, KV Mikkelsen, O Christiansen
Molecular Physics 100 (11), 1813-1828, 2002
Electron-transfer reactions in solution: an ab initio approach
KV Mikkelsen, E Dalgaard, P Swanstroem
Journal of Physical Chemistry 91 (11), 3081-3092, 1987
Linear response functions for coupled cluster/molecular mechanics including polarization interactions
J Kongsted, A Osted, KV Mikkelsen, O Christiansen
The Journal of chemical physics 118 (4), 1620-1633, 2003
Introduction to molecular dynamics and chemical kinetics
GD Billing, KV Mikkelsen, DG Truhlar
Physics Today 49 (10), 74-76, 1996
Assessment of binding energies of atmospherically relevant clusters
J Elm, M Bilde, KV Mikkelsen
Physical Chemistry Chemical Physics 15 (39), 16442-16445, 2013
Coupled cluster calculation of the n→ π* electronic transition of acetone in aqueous solution
K Aidas, J Kongsted, A Osted, KV Mikkelsen, O Christiansen
The Journal of Physical Chemistry A 109 (35), 8001-8010, 2005
Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique
C Huang, M Jevric, A Borges, ST Olsen, JM Hamill, JT Zheng, Y Yang, ...
Nature communications 8 (1), 15436, 2017
Sistema negali atlikti operacijos. Bandykite vėliau dar kartą.
Straipsniai 1–20