Works by Kenneth Ruud

Results: 50

Can Raman Optical Activity Separate Axial from Local Chirality? A Theoretical Study of Helical Deca-Alanine.

Published in:

ChemPhysChem, 2006, v. 7, n. 10, p. 2189, doi. 10.1002/cphc.200600391

By:

Carmen Herrmann;
Kenneth Ruud;
Markus Reiher

Publication type:

Article

Absolute Configuration of C76 from Optical Rotatory Dispersion.

Published in:

ChemPhysChem, 2005, v. 6, n. 12, p. 2535, doi. 10.1002/cphc.200500171

By:

Prasad L. Polavarapu;
Jiangtao He;
Jeanne Crassous;
Kenneth Ruud

Publication type:

Article

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi.

Published in:

Angewandte Chemie, 2012, v. 124, n. 49, p. 12404, doi. 10.1002/ange.201203960

By:

Hanssen, Kine Ø.;
Schuler, Bruno;
Williams, Antony J.;
Demissie, Taye B.;
Hansen, Espen;
Andersen, Jeanette H.;
Svenson, Johan;
Blinov, Kirill;
Repisky, Michal;
Mohn, Fabian;
Meyer, Gerhard;
Svendsen, John-Sigurd;
Ruud, Kenneth;
Elyashberg, Mikhail;
Gross, Leo;
Jaspars, Marcel;
Isaksson, Johan

Publication type:

Article

The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of MethyloxiraneThis project has benefited from a generous YFF grant to K.R. (Grant No. 162746/V00) as well as through a Strategic University Program in quantum chemistry (Grant No. 154011/420). Generous support from the University of Tromsø is also acknowledged. R.Z. would like to thank Prof. Rosini for helpful discussions.

Published in:

Angewandte Chemie, 2005, v. 117, n. 23, p. 3660, doi. 10.1002/ange.200500642

By:

Kenneth Ruud;
Riccardo Zanasi

Publication type:

Article

Theoretical approaches to the calculation of Raman optical activity spectra.

Published in:

Chirality, 2009, v. 21, n. 1E, p. E54, doi. 10.1002/chir.20777

By:

Ruud, Kenneth;
Thorvaldsen, Andreas J.

Publication type:

Article

The origin dependence of the material constants: the permittivity and the inverse permeability.

Published in:

Molecular Physics, 2015, v. 113, n. 13/14, p. 1899, doi. 10.1080/00268976.2015.1021728

By:

Anelli, Marco;
Jonsson, Dan;
Fliegl, Heike;
Ruud, Kenneth

Publication type:

Article

NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules.

Published in:

Molecular Physics, 2015, v. 113, n. 13/14, p. 1576, doi. 10.1080/00268976.2014.993343

By:

Demissie, Taye B.;
Jaszuński, Michał;
Malkin, Elena;
Komorovský, Stanislav;
Ruud, Kenneth

Publication type:

Article

Theoretical investigation of two model systems for molecular photoswitch functionality. I. 2-(4-nitropyrimidin-2-yl)ethenol.

Published in:

Molecular Physics, 2014, v. 112, n. 5/6, p. 818, doi. 10.1080/00268976.2013.869362

By:

Woywod, Clemens;
Csehi, András;
Halász, Gábor J.;
Ruud, Kenneth;
Vibók, Ágnes

Publication type:

Article

Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions.

Published in:

Molecular Physics, 2013, v. 111, n. 9-11, p. 1143, doi. 10.1080/00268976.2013.810793

By:

Frediani, Luca;
Fossgaard, Eirik;
Flå, Tor;
Ruud, Kenneth

Publication type:

Article

Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect.

Published in:

Molecular Physics, 2013, v. 111, n. 9-11, p. 1511, doi. 10.1080/00268976.2013.809490

By:

Lin, Na;
Barone, Vincenzo;
Cappelli, Chiara;
Zhao, Xian;
Ruud, Kenneth;
Santoro, Fabrizio

Publication type:

Article

Foreword.

Published in:

Molecular Physics, 2013, v. 111, n. 9-11, p. 1061, doi. 10.1080/00268976.2013.808025

By:

Ruud, Kenneth;
Teale, Andrew M.

Publication type:

Article

Parallelization of the polarizable embedding scheme for higher-order response functions.

Published in:

Molecular Physics, 2012, v. 110, n. 19/20, p. 2579, doi. 10.1080/00268976.2012.721016

By:

Steindal, Arnfinn Hykkerud;
Olsen, Jógvan Magnus Haugaard;
Frediani, Luca;
Kongsted, Jacob;
Ruud, Kenneth

Publication type:

Article

Hyper Raman spectra calculated in a time-dependent Hartree–Fock method.

Published in:

Molecular Physics, 2012, v. 110, n. 19/20, p. 2315, doi. 10.1080/00268976.2012.659681

By:

Mohammed, Abdelsalam;
Ågren, Hans;
Ringholm, Magnus;
Thorvaldsen, Andreas J.;
Ruud, Kenneth

Publication type:

Article

Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin-spin coupling constants in C 60.

Published in:

Molecular Physics, 2003, v. 101, n. 13, p. 1997, doi. 10.1080/0026897031000109301

By:

Jaszuński, Michał;
Ruud, Kenneth;
Helgaker, Trygve

Publication type:

Article

Interatomic interactions and the Cotton–Mouton effect for helium.

Published in:

Molecular Physics, 2002, v. 100, n. 6, p. 799, doi. 10.1080/00268970110096434

By:

Rizzo, Antonio;
Ruud, Kenneth;
Bishop, David M.

Publication type:

Article

Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 1, p. n/a, doi. 10.1002/qua.25393

By:

Demissie, Taye B.;
Ruud, Kenneth

Publication type:

Article

Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism.

Published in:

Angewandte Chemie International Edition, 2016, v. 55, n. 38, p. 11503, doi. 10.1002/anie.201606001

By:

Demissie, Taye B.;
Garabato, Brady D.;
Ruud, Kenneth;
Kozlowski, Pawel M.

Publication type:

Article

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3392, doi. 10.1002/cphc.201100500

By:

Lin, Na;
Luo, Yi;
Ruud, Kenneth;
Zhao, Xian;
Santoro, Fabrizio;
Rizzo, Antonio

Publication type:

Article

Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3442, doi. 10.1002/cphc.201100547

By:

Crawford, T. Daniel;
Ruud, Kenneth

Publication type:

Article

Ab initio calculation of magnetic circular dichroism.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 443, doi. 10.1002/wcms.1091

By:

Kjærgaard, Thomas;
Coriani, Sonia;
Ruud, Kenneth

Publication type:

Article

Jones and magnetoelectric birefringence of pure substances — A computational study.

Published in:

Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1352, doi. 10.1139/V09-087

By:

Rizzo, Antonio;
Shcherbin, Dmitry;
Ruud, Kenneth

Publication type:

Article

Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism.

Published in:

Angewandte Chemie, 2016, v. 128, n. 38, p. 11675, doi. 10.1002/ange.201606001

By:

Demissie, Taye B.;
Garabato, Brady D.;
Ruud, Kenneth;
Kozlowski, Pawel M.

Publication type:

Article

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 49, p. 12238, doi. 10.1002/anie.201203960

By:

Hanssen, Kine Ø.;
Schuler, Bruno;
Williams, Antony J.;
Demissie, Taye B.;
Hansen, Espen;
Andersen, Jeanette H.;
Svenson, Johan;
Blinov, Kirill;
Repisky, Michal;
Mohn, Fabian;
Meyer, Gerhard;
Svendsen, John-Sigurd;
Ruud, Kenneth;
Elyashberg, Mikhail;
Gross, Leo;
Jaspars, Marcel;
Isaksson, Johan

Publication type:

Article

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 685, doi. 10.1007/s00214-011-0939-3

By:

Bast, Radovan;
Ruud, Kenneth;
Rizzo, Antonio;
Helgaker, Trygve

Publication type:

Article

An IEF-PCM study of solvent effects on the Faraday $${\mathcal{B}}$$ term of MCD.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 1-3, p. 231, doi. 10.1007/s00214-006-0235-9

By:

Solheim, Harald;
Frediani, Luca;
Ruud, Kenneth;
Coriani, Sonia

Publication type:

Article

Solvent effects on optically detected magnetic resonance in triplet spin labels.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 168, doi. 10.1007/s00214-003-0532-5

By:

Minaev, Boris;
Loboda, Oleksandr;
Vahtras, Olav;
Ruud, Kenneth;
Ågren, Hans

Publication type:

Article

The calculation of molecular geometrical properties in the Hellmann-Feynman approximation.

Published in:

Molecular Physics, 1999, v. 96, n. 4, p. 653, doi. 10.1080/002689799165512

By:

Bakken, Vebjorn;
Helgaker, Trygve;
Klopper, Wim;
Ruud, Kenneth

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

Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene.

Published in:

Molecular Physics, 1997, v. 91, n. 5, p. 881, doi. 10.1080/002689797170987

By:

Helgaker, Trygve;
Jaszunski, Michal;
Ruud, Kenneth

Publication type:

Article

MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4.

Published in:

Molecular Physics, 1996, v. 88, n. 4, p. 931, doi. 10.1080/00268979609484483

By:

Coriani, Sonia;
Rizzo, Antonio;
Ruud, Kenneth;
Helgaker, Trygve

Publication type:

Article

SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C 3 Cl 4.

Published in:

Molecular Physics, 1995, v. 85, n. 3, p. 671, doi. 10.1080/00268979500101381

By:

Jaszuński, Michał;
Helgaker, Trygve;
Ruud, Kenneth;
Jørgensen, Poul;
Bak, Keld L.;
Koch, Henrik

Publication type:

Article

A general, recursive, and open-ended response code.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 8, p. 622, doi. 10.1002/jcc.23533

By:

Ringholm, Magnus;
Jonsson, Dan;
Ruud, Kenneth

Publication type:

Article

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 8, p. 611, doi. 10.1002/jcc.23492

By:

Rossi, Elda;
Evangelisti, Stefano;
Laganà, Antonio;
Monari, Antonio;
Rampino, Sergio;
Verdicchio, Marco;
Baldridge, Kim K.;
Bendazzoli, Gian Luigi;
Borini, Stefano;
Cimiraglia, Renzo;
Angeli, Celestino;
Kallay, Peter;
Lüthi, Hans P.;
Ruud, Kenneth;
Sanchez‐Marin, José;
Scemama, Anthony;
Szalay, Peter G.;
Tajti, Attila

Publication type:

Article

Efficient Calculation of ROA Tensors with Analytical Gradients and Fragmentation.

Published in:

Chirality, 2012, v. 24, n. 12, p. 1018, doi. 10.1002/chir.22090

By:

Thorvaldsen, Andreas J.;
Gao, Bin;
Ruud, Kenneth;
Fedorovsky, Maxim;
Zuber, Gérard;
Hug, Werner

Publication type:

Article

The aqueous Raman optical activity spectra of 4( R)-hydroxyproline: theory and experiment.

Published in:

Journal of Raman Spectroscopy, 2010, v. 41, n. 10, p. 1200, doi. 10.1002/jrs.2572

By:

Pecul, Magdalena;
Deillon, Christine;
Thorvaldsen, Andreas J.;
Ruud, Kenneth

Publication type:

Article

Pyrrolo[3,2- b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 50, p. 18364, doi. 10.1002/chem.201502762

By:

Friese, Daniel H.;
Mikhaylov, Alexander;
Krzeszewski, Maciej;
Poronik, Yevgen M.;
Rebane, Aleksander;
Ruud, Kenneth;
Gryko, Daniel T.

Publication type:

Article

Two-photon absorption in host-guest complexes.

Published in:

Molecular Physics, 2020, v. 118, n. 19/20, p. 1, doi. 10.1080/00268976.2020.1777335

By:

Mehboob Alam, Md.;
Ruud, Kenneth

Publication type:

Article

Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals.

Published in:

Molecular Physics, 2017, v. 115, n. 1/2, p. 241, doi. 10.1080/00268976.2016.1249979

By:

Anelli, Marco;
Ringholm, Magnus;
Ruud, Kenneth

Publication type:

Article

Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts.

Published in:

Molecular Physics, 2017, v. 115, n. 1/2, p. 214, doi. 10.1080/00268976.2016.1239846

By:

Remigio, Roberto Di;
Repisky, Michal;
Komorovsky, Stanislav;
Hrobarik, Peter;
Frediani, Luca;
Ruud, Kenneth

Publication type:

Article

FemEx-female excellence in theoretical and computational chemistry.

Published in:

2015

By:

Mennucci, Benedetta;
Eisenstein, Odile;
Fliegl, Heike;
Hopmann, Kathrin H.;
Helgaker, Trygve;
Ruud, Kenneth

Publication type:

Editorial

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Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 4, p. 858, doi. 10.1002/qua.22886

By:

Gao, Bin;
Thorvaldsen, Andreas J.;
Ruud, Kenneth

Publication type:

Article

Ab initio calculation of vibrational Raman optical activity.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 816, doi. 10.1002/qua.20601

By:

Pecul, Magdalena;
Ruud, Kenneth

Publication type:

Article

The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of MethyloxiraneThis project has benefited from a generous YFF grant to K.R. (Grant No. 162746/V00) as well as through a Strategic University Program in quantum chemistry (Grant No. 154011/420). Generous support from the University of Tromsø is also acknowledged. R.Z. would like to thank Prof. Rosini for helpful discussions.

Published in:

Angewandte Chemie International Edition, 2005, v. 44, n. 23, p. 3594, doi. 10.1002/anie.200500642

By:

Kenneth Ruud;
Riccardo Zanasi

Publication type:

Article

Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 326, doi. 10.1002/jcc.20343

By:

Fossgård, Eirik;
Ruud, Kenneth

Publication type:

Article

New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 375

By:

Luca Frediani;
Roberto Cammi;
Christian S. Pomelli;
Jacopo Tomasi;
Kenneth Ruud

Publication type:

Article

Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1314, doi. 10.1002/(SICI)1096-987X(199909)20:12<1314::AID-JCC12>3.0.CO;2-0

By:

Vaara, Juha;
Ruud, Kenneth;
Vahtras, Olav

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

Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes).

Published in:

Magnetic Resonance in Chemistry, 2012, v. 50, n. 6, p. 449, doi. 10.1002/mrc.3821

By:

Dodziuk, Helena;
Demissie, Taye Beyene;
Ruud, Kenneth;
Szymański, Sławomir;
Jaźwiński, Jarosław;
Hopf, Henning

Publication type:

Article

Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes.

Published in:

Journal of Physical Organic Chemistry, 2015, v. 28, n. 12, p. 723, doi. 10.1002/poc.3476

By:

Demissie, Taye B.;
Kostenko, Nataliya;
Komorovsky, Stanislav;
Repisky, Michal;
Isaksson, Johan;
Bayer, Annette;
Ruud, Kenneth

Publication type:

Article

Four-component relativistic chemical shift calculations of halogenated organic compounds.

Published in:

Journal of Physical Organic Chemistry, 2013, v. 26, n. 8, p. 679, doi. 10.1002/poc.3157

By:

Demissie, Taye B.;
Repisky, Michal;
Komorovsky, Stanislav;
Isaksson, Johan;
Svendsen, John S.;
Dodziuk, Helena;
Ruud, Kenneth

Publication type:

Article