Kenneth Ruud
Kenneth Ruud
Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø
Email verificata su uit.no - Home page
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Ab initio methods for the calculation of NMR shielding and indirect spin− spin coupling constants
T Helgaker, M Jaszuński, K Ruud
Chemical Reviews 99 (1), 293-352, 1999
14521999
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
8602014
Recent advances in wave function-based methods of molecular-property calculations
T Helgaker, S Coriani, P Jørgensen, K Kristensen, J Olsen, K Ruud
Chemical reviews 112 (1), 543-631, 2012
4602012
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
2892001
Vibrational Raman optical activity calculations using London atomic orbitals
T Helgaker, K Ruud, KL Bak, P Jørgensen, J Olsen
Faraday Discussions 99, 165-180, 1994
2591994
Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals
K Ruud, T Helgaker, R Kobayashi, P Jo/rgensen, KL Bak, HJA Jensen
The Journal of chemical physics 100 (11), 8178-8185, 1994
2461994
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
K Ruud, PO Åstrand, PR Taylor
The Journal of Chemical Physics 112 (6), 2668-2683, 2000
2292000
Hartree–Fock limit magnetizabilities from London orbitals
K Ruud, T Helgaker, KL Bak, P Jo/rgensen, HJA Jensen
The Journal of chemical physics 99 (5), 3847-3859, 1993
2091993
Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors
J Gauss, K Ruud, T Helgaker
The Journal of chemical physics 105 (7), 2804-2812, 1996
2081996
Basis-set dependence of nuclear spin-spin coupling constants
T Helgaker, M Jaszuński, K Ruud, A Górska
Theoretical Chemistry Accounts 99 (3), 175-182, 1998
2031998
Optical rotation studied by density-functional and coupled-cluster methods
K Ruud, T Helgaker
Chemical physics letters 352 (5-6), 533-539, 2002
1992002
Gauge‐origin independent multiconfigurational self‐consistent‐field theory for vibrational circular dichroism
KL Bak, P Jo/rgensen, T Helgaker, K Ruud, HJA Jensen
The Journal of chemical physics 98 (11), 8873-8887, 1993
1911993
Computational strategies for spectroscopy: from small molecules to nano systems
V Barone
John Wiley & Sons, 2011
1692011
Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory
TA Ruden, OB Lutnæs, T Helgaker, K Ruud
The Journal of chemical physics 118 (21), 9572-9581, 2003
1672003
TDDFT diagnostic testing and functional assessment for triazene chromophores
MJG Peach, CR Le Sueur, K Ruud, M Guillaume, DJ Tozer
Physical Chemistry Chemical Physics 11 (22), 4465-4470, 2009
1552009
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package
JF Stanton, J Gauss, L Cheng, ME Harding, DA Matthews, PG Szalay, ...
With contributions from AA Auer, RJ Bartlett, U. Benedikt, C. Berger, DE …, 2010
1472010
Gauge-origin independent density-functional theory calculations of vibrational Raman optical activity
K Ruud, T Helgaker, P Bouř
The Journal of Physical Chemistry A 106 (32), 7448-7455, 2002
1472002
Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals
KL Bak, AE Hansen, K Ruud, T Helgaker, J Olsen, P Jørgensen
Theoretica chimica acta 90 (5-6), 441-458, 1995
1461995
Место установки программы:/opt/lib/dalton/Книги и статьи:• Aidas K., Angeli C., Bak KL The Dalton quantum chemistry program system.//Wires computational molecular science, 2014 …
K Aidas
science 4 (3), 269-284, 2014
1432014
Arbitrary-order density functional response theory from automatic differentiation
U Ekström, L Visscher, R Bast, AJ Thorvaldsen, K Ruud
Journal of chemical theory and computation 6 (7), 1971-1980, 2010
1432010
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20