Kenneth Ruud

发表

Solvent effects on the NMR parameters of H2S and HCN

Trygve Helgaker, Kurt V. Mikkelsen, Kenneth Ruud, 1999, J. Comput. Chem..

New developments in the symmetry‐adapted algorithm of the Polarizable Continuum Model

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi, 2004, J. Comput. Chem..

Some recent developments of high‐order response theory

Dan Jonsson, Antonio Rizzo, Yi Luo, 1998 .

Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements

Kenneth Ruud, Daniel H. Friese, Maarten T. P. Beerepoot, 2015, Journal of chemical theory and computation.

Analytic calculations of anharmonic infrared and Raman vibrational spectra

Kenneth Ruud, Magnus Ringholm, Yann Cornaton, 2016, Physical chemistry chemical physics : PCCP.

The calculation of excited-state polarizabilities of solvated molecules

Roberto Cammi, Luca Frediani, Benedetta Mennucci, 2004, J. Comput. Methods Sci. Eng..

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.

Roberto Di Remigio, Xin Li, Trygve Helgaker, 2020, The Journal of chemical physics.

A general, recursive, and open‐ended response code

Dan Jonsson, Kenneth Ruud, Magnus Ringholm, 2014, J. Comput. Chem..

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

Kim K. Baldridge, Sergio Rampino, Attila Tajti, 2014, J. Comput. Chem..

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

Kenneth Ruud, Eirik Fossgård, K. Ruud, 2006, J. Comput. Chem..

A priori modeling of chemical reactions on a grid based virtual laboratory

Antonio Laganà, Sergio Rampino, Kenneth Ruud, 2010 .

Kenneth Ruud, Olav Vahtras, Juha Vaara, 1999, J. Comput. Chem..

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation.

Kenneth Ruud, Lucas Visscher, Ulf Ekström, 2010, Journal of chemical theory and computation.

FAIR and transparent research data

Kenneth Ruud, Per Pippin Aspaas, 2021, Open Science Talk.

A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein.

Luca Frediani, Kenneth Ruud, Jacob Kongsted, 2012, Physical chemistry chemical physics : PCCP.

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

Luca Frediani, Kenneth Ruud, Eirik Fossgaard, 2013 .

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules.

Kenneth Ruud, Zexing Cao, Zilvinas Rinkevicius, 2011, Physical chemistry chemical physics : PCCP.

Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O

Antonio Rizzo, Trygve Helgaker, Kenneth Ruud, 1995 .

Molecular length dependence of optical properties of hydrocarbon oligomers

Yi Luo, Kenneth Ruud, Patrick Norman, 1998 .

Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.

Luca Frediani, Kenneth Ruud, Stig Rune Jensen, 2016, Physical chemistry chemical physics : PCCP.

A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

Jacopo Tomasi, Roberto Cammi, Luca Frediani, 2002 .

GEN1INT: A unified procedure for the evaluation of one‐electron integrals over Gaussian basis functions and their geometric derivatives

Kenneth Ruud, Bin Gao, K. Ruud, 2011 .

Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation.

Kenneth Ruud, Christof Hättig, K. Ruud, 2012, Physical chemistry chemical physics : PCCP.

A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: highly modified halogenated dipeptides from Thuiaria breitfussi.

Johan Isaksson, Kenneth Ruud, Leo Gross, 2012, Angewandte Chemie.

Mechanisms, energetics and dynamics of a key reaction sequence during the decomposition of nitromethane: HNO + HNO → N2O + H2O

Trygve Helgaker, Kenneth Ruud, Einar Uggerud, 1997 .

Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors

Kenneth Ruud, Olav Vahtras, Hans Ågren, 1998 .

Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data.

Kenneth Ruud, Harald Solheim, Karina Kornobis, 2011, The journal of physical chemistry. B.

The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model

Antonio Rizzo, Trygve Helgaker, Kurt V. Mikkelsen, 1997 .

Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone.

Kenneth Ruud, Jacob Kongsted, Bin Gao, 2015, The Journal of chemical physics.

The A and B terms of magnetic circular dichroism revisited.

Kenneth Ruud, Sonia Coriani, Patrick Norman, 2008, The journal of physical chemistry. A.

Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage.

Tatiana Korona, Kenneth Ruud, K. Ruud, 2016, Physical chemistry chemical physics : PCCP.

ATOMIC CHARGES OF THE WATER MOLECULE AND THE WATER DIMER

Trygve Helgaker, Kurt V. Mikkelsen, Kenneth Ruud, 1998 .

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

Trygve Helgaker, Kenneth Ruud, Patrick Norman, 1996 .

Computational study of the one- and two-photon absorption and circular dichroism of (L)-tryptophan.

Antonio Rizzo, Kenneth Ruud, Zijing Lin, 2010, The journal of physical chemistry. B.

Magnetizability and nuclear shielding constants of solvated water

Trygve Helgaker, Kurt V. Mikkelsen, Kenneth Ruud, 1996 .

Optical rotation studied by density-functional and coupled-cluster methods

Trygve Helgaker, Kenneth Ruud, K. Ruud, 2002 .

Plasmon resonances in linear noble-metal chains.

Yi Luo, Kenneth Ruud, Bin Gao, 2012, The Journal of chemical physics.

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

Kenneth Ruud, Jacob Kongsted, Kestutis Aidas, 2007, The journal of physical chemistry. A.

Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.

Kenneth Ruud, Prakash Chandra Jha, N Arul Murugan, 2010, The Journal of chemical physics.

A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

Kenneth Ruud, Sonia Coriani, Poul Jørgensen, 2008, The Journal of chemical physics.

Polarizable density embedding: a new QM/QM/MM-based computational strategy.

Kenneth Ruud, Jacob Kongsted, Casper Steinmann, 2015, The journal of physical chemistry. A.

On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2

Antonio Rizzo, Kenneth Ruud, Sonia Coriani, 2000 .

Hartree-Fock limit magnetizabilities from London orbitals

Trygve Helgaker, Kenneth Ruud, K. Ruud, 1993 .

COUPLED CLUSTER INVESTIGATION OF THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF H2, N2, C2H2, AND CH4

Antonio Rizzo, Kenneth Ruud, Sonia Coriani, 1998 .

Recent advances in wave function-based methods of molecular-property calculations.

Trygve Helgaker, Kenneth Ruud, Sonia Coriani, 2012, Chemical reviews.

Second- and third-order spin-orbit contributions to nuclear shielding tensors

Kenneth Ruud, Olav Vahtras, Juha Vaara, 1999 .

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP.

Kenneth Ruud, Jacob Kongsted, K. Ruud, 2015, Physical chemistry chemical physics : PCCP.

Microscopic Theory of Nonlinear Optics

Kenneth Ruud, Patrick Norman, K. Ruud, 2006 .

Coupled-cluster calculations of optical rotation

Philip J. Stephens, Peter R. Taylor, Kenneth Ruud, 2003 .

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

Trygve Helgaker, Kenneth Ruud, Rika Kobayashi, 1994 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

Kenneth Ruud, Bin Gao, Andreas J Thorvaldsen, 2012, Chirality.

Coupled cluster response calculation of natural chiroptical spectra

Thomas Bondo Pedersen, Kenneth Ruud, Henrik Koch, 1999 .

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions.

Trygve Helgaker, Kenneth Ruud, Patrick Norman, 2004, The Journal of chemical physics.

Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model.

Luca Frediani, Kenneth Ruud, Chiara Cappelli, 2006, The journal of physical chemistry. A.

MCSCF calculations of Verdet constants

Antonio Rizzo, Trygve Helgaker, Kenneth Ruud, 1994 .

Excitation energies in solution: the fully polarizable QM/MM/PCM method.

Luca Frediani, Kenneth Ruud, Jacob Kongsted, 2011, The journal of physical chemistry. B.

Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods.

Bryan M. Wong, Kenneth Ruud, Karina Kornobis, 2011, The journal of physical chemistry. A.

Complex polarization propagator calculations of magnetic circular dichroism spectra.

Kenneth Ruud, Sonia Coriani, Patrick Norman, 2008, The Journal of chemical physics.

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants

Trygve Helgaker, Kenneth Ruud, K. Ruud, 1999 .

Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 → NH4+ + H2O

Trygve Helgaker, Kenneth Ruud, Einar Uggerud, 1996 .

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

Kenneth Ruud, Jacob Kongsted, Ove Christiansen, 2007, The Journal of chemical physics.

The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model

Antonio Rizzo, Trygve Helgaker, Kurt V. Mikkelsen, 1998 .