Kenneth Ruud
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Norwegian chemist
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Chemistry
Why Is Kenneth Ruud Influential?
(Suggest an Edit or Addition)According to Wikipedia, Kenneth Ruud is a Norwegian chemist. He is a professor of chemistry at the University of Tromsø. He is author or coauthor of more than 150 scientific articles and director of the Centre for Theoretical and Computational Chemistry in Tromsø. In 2008, he was the recipient of the Dirac medal from the World Association of Theoretical and Computational Chemists. He is one of the main contributors to the DALTON program package.
Kenneth Ruud's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The Dalton quantum chemistry program system (2013) (1066)
- Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants (1999) (1031)
- Dalton, a molecular electronic structure program (2005) (649)
- Recent advances in wave function-based methods of molecular-property calculations. (2012) (480)
- Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals (1994) (192)
- Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors (1996) (180)
- Vibrational Raman optical activity calculations using London atomic orbitals (1994) (177)
- An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules (2000) (175)
- Hartree-Fock limit magnetizabilities from London orbitals (1993) (171)
- Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism (1993) (163)
- Arbitrary-Order Density Functional Response Theory from Automatic Differentiation. (2010) (150)
- Dalton, a molecular electronic structure program, Release Dalton2011 (2011) (145)
- Optical rotation studied by density-functional and coupled-cluster methods (2002) (142)
- Basis-set dependence of nuclear spin-spin coupling constants (1998) (141)
- TDDFT diagnostic testing and functional assessment for triazene chromophores. (2009) (134)
- Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity (2002) (131)
- Excitation energies in solution: the fully polarizable QM/MM/PCM method. (2011) (116)
- Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory (2003) (116)
- Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors (2003) (107)
- Coupled-cluster calculations of optical rotation (2003) (106)
- Leading-order relativistic effects on nuclear magnetic resonance shielding tensors. (2005) (100)
- The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism (2005) (100)
- Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations. (2001) (100)
- Density functional theory calculation of electronic circular dichroism using London orbitals (2004) (100)
- A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. (2008) (97)
- Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution (2003) (94)
- Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17 O absolute shielding scale (1998) (93)
- Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods. (2011) (91)
- Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP. (2015) (90)
- Calculation of the vibrational wave function of polyatomic molecules (2000) (89)
- Theoretical approaches to the calculation of Raman optical activity spectra. (2009) (87)
- A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: highly modified halogenated dipeptides from Thuiaria breitfussi. (2012) (85)
- Explicit versus implicit solvent modeling of Raman optical activity spectra. (2011) (84)
- Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution (2006) (84)
- Basis set and density functional dependence of vibrational Raman optical activity calculations. (2005) (82)
- Conformational Effects on the Optical Rotation of Alanine and Proline (2004) (82)
- Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O (1995) (81)
- All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters. (2013) (80)
- The importance of molecular vibrations: the sign change of the optical rotation of methyloxirane. (2005) (79)
- Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors (1998) (77)
- On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2 (2000) (76)
- Pyrrolo[3,2-b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption. (2015) (74)
- Ab initio calculations of zero-field splitting parameters (2002) (72)
- Zero-point vibrational effects on optical rotation (2001) (71)
- Polarizable density embedding: a new QM/QM/MM-based computational strategy. (2015) (70)
- An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. (2007) (69)
- Optical rotation calculation of a highly flexible molecule: the case of paraconic acid. (2005) (69)
- Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions. (2004) (68)
- Orbital connections for perturbation-dependent basis sets (1995) (68)
- A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein. (2012) (65)
- Coupled cluster response calculation of natural chiroptical spectra (1999) (65)
- Second- and third-order spin-orbit contributions to nuclear shielding tensors (1999) (63)
- MAGNETIZABILITY OF HYDROCARBONS (1994) (63)
- Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results. (2010) (63)
- Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach (1995) (62)
- Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine. (2006) (62)
- Determining the absolute configuration of two marine compounds using vibrational chiroptical spectroscopy. (2012) (61)
- Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation. (2015) (61)
- The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the (119)Sn Absolute Shielding. (2013) (59)
- A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation (2002) (58)
- Complex polarization propagator calculations of magnetic circular dichroism spectra. (2008) (56)
- Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory (2002) (56)
- Ab initio calculation of vibrational Raman optical activity (2005) (56)
- Ro‐Vibrational Corrections to NMR Parameters (2004) (56)
- Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation. (2012) (54)
- Chemical control of channel interference in two-photon absorption processes. (2014) (54)
- Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches. (2015) (54)
- Electric and magnetic properties of fullerenes (1998) (54)
- Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals (1995) (52)
- The ab initio calculation of molecular electric, magnetic and geometric properties. (2011) (51)
- Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methods. (2013) (51)
- ReSpect: Relativistic spectroscopy DFT program package. (2020) (51)
- Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches. (2007) (51)
- AB INITIO DETERMINATIONS OF MAGNETIC CIRCULAR DICHROISM (1999) (51)
- Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. (2006) (51)
- Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. (2009) (50)
- Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach (2003) (50)
- The A and B terms of magnetic circular dichroism revisited. (2008) (50)
- Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy. (2012) (50)
- Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models. (2007) (50)
- Calibration of the n-electron valence state perturbation theory approach. (2004) (49)
- Rovibrationally averaged magnetizability, rotational g factor, and indirect spin–spin coupling of the hydrogen fluoride molecule (1999) (49)
- Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems. (2013) (49)
- ATOMIC CHARGES OF THE WATER MOLECULE AND THE WATER DIMER (1998) (49)
- Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin–orbit Hamiltonian (1999) (48)
- Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone. (2008) (48)
- Computational study of the one- and two-photon absorption and circular dichroism of (L)-tryptophan. (2010) (48)
- On the Nature and Incidence of β-Agostic Interactions in Ethyl Derivatives of Early Transition Metals: Ethyltitanium Trichloride and Related Compounds (1998) (47)
- Erratum: “Leading-order relativistic effects on nuclear magnetic resonance shielding tensors” [J. Chem. Phys. 122, 114107 (2005)] (2006) (47)
- Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level. (2007) (47)
- Polarizable continuum model study of solvent effects on electronic circular dichroism parameters. (2005) (47)
- Ab initio Methods for the Calculation of NMR Shielding and Indirect Spin—Spin Coupling Constants (1999) (47)
- Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants (2008) (45)
- Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data. (2011) (44)
- A polarizable embedding DFT study of one-photon absorption in fluorescent proteins. (2013) (43)
- GEN1INT: A unified procedure for the evaluation of one‐electron integrals over Gaussian basis functions and their geometric derivatives (2011) (43)
- X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix. (2015) (43)
- On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands (2000) (43)
- Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide (1998) (43)
- 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 (2013) (42)
- Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties. (2016) (42)
- A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules (1997) (42)
- Large two-photon absorption cross section: molecular tweezer as a new promising class of compounds for nonlinear optics. (2009) (42)
- Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study. (2004) (41)
- Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes (1996) (41)
- Ab initio calculations of zero-field splitting parameters in linear polyacenes (2003) (41)
- DFT as a Powerful Predictive Tool in Photoredox Catalysis: Redox Potentials and Mechanistic Analysis (2015) (40)
- Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects. (2015) (40)
- Molecular optical rotation: an evaluation of semiempirical models (2000) (40)
- The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited (1997) (40)
- Magnetizability and nuclear shielding constants of solvated water (1996) (39)
- On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution. (2009) (39)
- High-Polarity Solvents Decreasing the Two-Photon Transition Probability of Through-Space Charge-Transfer Systems - A Surprising In Silico Observation. (2012) (38)
- Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements (2015) (38)
- Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths. (2018) (38)
- Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory? (2012) (38)
- The effect of correlation on molecular magnetizabilities and rotational g tensors (1997) (37)
- Correlated response calculations of the spin–orbit interaction contribution to nuclear spin–spin couplings (1999) (36)
- A general, recursive, and open‐ended response code (2014) (36)
- Coupled-cluster calculations of vibrational Raman optical activity spectra. (2011) (36)
- COUPLED CLUSTER INVESTIGATION OF THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF H2, N2, C2H2, AND CH4 (1998) (36)
- MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4 (1996) (36)
- Analytic cubic and quartic force fields using density-functional theory. (2014) (35)
- Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein. (2014) (35)
- The optical activity of β,γ-enones in ground and excited states using circular dichroism and circularly polarized luminescence. (2011) (34)
- Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model. (2005) (33)
- Convergence of environment polarization effects in multiscale modeling of excitation energies (2014) (33)
- Intermolecular interaction-controlled tuning of the two-photon absorption of fullerene bound in a buckycatcher. (2009) (33)
- Plasmon resonances in linear noble-metal chains. (2012) (32)
- Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters. (2006) (32)
- The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra (2008) (32)
- Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy (2011) (32)
- Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides. (2015) (31)
- A modified variation–perturbation approach to zero-point vibrational motion (2000) (31)
- Some recent developments of high‐order response theory (1998) (31)
- An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties (2010) (31)
- Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF₆ molecules, X = S, Se, Te, Mo, and W. (2014) (31)
- Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved. (2016) (31)
- Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. (2020) (30)
- Analytic calculations of vibrational hyperpolarizabilities in the atomic orbital basis. (2008) (30)
- The dispersion of the polarizability of C60: A confirmation of recent experimental results through theoretical calculations (2001) (29)
- Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals (1994) (29)
- Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. (2018) (28)
- Rotational averaging of multiphoton absorption cross sections. (2014) (28)
- The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme. (2011) (28)
- COTTON-MOUTON EFFECT AND SHIELDING POLARIZABILITIES OF ETHYLENE: AN MCSCF STUDY (1997) (28)
- Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals (1994) (27)
- A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets (1995) (27)
- Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution (1996) (27)
- Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism. (2016) (27)
- Porphyrin protonation studied by magnetic circular dichroism. (2012) (27)
- Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra (2008) (27)
- Two-photon absorption of [2.2]paracyclophane derivatives in solution: a theoretical investigation. (2007) (26)
- MCSCF calculations of Verdet constants (1994) (26)
- Ab initio calculation of magnetic circular dichroism (2012) (26)
- Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 → NH4+ + H2O (1996) (26)
- Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals (1994) (26)
- Absolute configuration of C76 from optical rotatory dispersion. (2005) (25)
- An IEF-PCM study of solvent effects on the Faraday $${\mathcal{B}}$$ term of MCD (2008) (25)
- Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals. (2013) (25)
- Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry. (2011) (25)
- Zero-point vibrational contributions to fluorine shieldings in organic molecules (2003) (24)
- Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach. (2010) (24)
- Solvent effects on the NMR parameters of H2S and HCN (1999) (24)
- Absolute configuration of a cyclic dipeptide reflected in vibrational optical activity: ab initio and experimental investigation. (2012) (23)
- Differences in two-photon and one-photon absorption profiles induced by vibronic coupling: the case of dioxaborine heterocyclic dye. (2011) (23)
- Cob(I)alamin: insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption, CD and MCD data. (2013) (23)
- Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide (1997) (22)
- Microscopic Theory of Nonlinear Optics (2006) (22)
- Full CI calculations of the magnetizability and rotational g factor of the hydrogen molecule (1996) (22)
- Chapter 8:Relativistic Calculations of Nuclear Magnetic Resonance Parameters (2016) (22)
- NMR shielding tensors and indirect spin-spin coupling tensors in HCN, HNC, CH3CN, and CH3NC molecules (1995) (22)
- Spin-rotation and NMR shielding constants in HCl. (2013) (21)
- Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants (1994) (21)
- Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals. (2008) (21)
- Should Gaseous BF3 and SiF4 Be Described as Ionic Compounds (2000) (21)
- The calculation of molecular geometrical properties in the Hellmann-Feynman approximation (1999) (21)
- Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution (1999) (21)
- Spin–spin coupling constants in C2H2 (2001) (21)
- Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations (2004) (21)
- Molecular length dependence of optical properties of hydrocarbon oligomers (1998) (21)
- Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). (2009) (20)
- INTERNUCLEAR DISTANCE DEPENDENCE OF THE SPIN-ORBIT COUPLING CONTRIBUTIONS TO PROTON NMR CHEMICAL SHIFTS (1998) (20)
- Combined density functional/polarizable continuum model study of magnetochiral birefringence: can theory and experiment be brought to agreement? (2006) (20)
- On the convergence of MBPT and CC nuclear magnetic shielding constants of BH toward the full CI limit (1995) (20)
- Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models (2009) (20)
- Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model (2014) (20)
- The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model (1997) (20)
- Communication: The absolute shielding scales of oxygen and sulfur revisited. (2015) (19)
- Strong Duschinsky Mixing Induced Breakdown of Kasha's Rule in an Organic Phosphor. (2019) (19)
- Vibrationally averaged magnetizabilities and rotational g tensors of the water molecule (1998) (19)
- The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model (1998) (19)
- NMR absolute shielding scale and nuclear magnetic dipole moment of (207)Pb. (2016) (19)
- First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene. (2013) (18)
- Origin of Dual-Peak Phosphorescence and Ultralong Lifetime of 4,6-Diethoxy-2-carbazolyl-1,3,5-triazine. (2017) (18)
- Relativistic spin-orbit coupling effects on secondary isotope shifts of (13)C nuclear shielding in CX(2) (X = O, S, Se, Te). (2002) (18)
- Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I). (2015) (18)
- Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene (1997) (18)
- All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions (2019) (17)
- Vibrational effects on electric and magnetic susceptibilities: application to the properties of the water molecule (2000) (17)
- Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes (2015) (17)
- Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies. (2018) (17)
- Saturation of the Optical Band Gap and Properties of Five-Membered Heteroaromatic Oligomers (1998) (17)
- The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment (2010) (16)
- Four‐component relativistic chemical shift calculations of halogenated organic compounds (2013) (16)
- Nuclear magnetic resonance shielding constants in XH4 group XIV hydrides (2006) (16)
- Electronic g-tensors of solvated molecules using the polarizable continuum model. (2004) (16)
- The magnetic hyperpolarizability anisotropy of the neon atom (1992) (16)
- Long-range effects of interatomic interactions on NMR shielding constants (1996) (16)
- Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules (1998) (16)
- Analytic calculations of anharmonic infrared and Raman vibrational spectra (2016) (16)
- Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model. (2007) (16)
- Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems. (2016) (16)
- Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects. (2008) (16)
- Assignment of the absolute configuration of (-)-linarinic acid by theoretical calculation and asymmetric total synthesis (2006) (16)
- Interatomic interactions and the Cotton—Mouton effect for helium (2002) (15)
- Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses (2003) (15)
- Molecular Magnetizabilities: Zero-Point Vibrational Effects and the Breakdown of Pascal's Rule (2001) (15)
- Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts (2017) (15)
- Channel interference in multiphoton absorption. (2017) (15)
- Determination of molecular structure of bisphenylene homologues of BINOL-based phosphoramidites by chiroptical methods. (2009) (15)
- Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone. (2015) (15)
- Mechanisms, energetics and dynamics of a key reaction sequence during the decomposition of nitromethane: HNO + HNO → N2O + H2O (1997) (15)
- Experimental and four‐component relativistic DFT studies of tungsten carbonyl complexes (2015) (14)
- MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals (1994) (14)
- Efficient calculation of ROA tensors with analytical gradients and fragmentation. (2012) (14)
- NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules† (2015) (14)
- Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage. (2016) (13)
- The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study (2001) (13)
- Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence. (2009) (13)
- Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule. (2008) (13)
- Perturbational relativistic theory of electron spin resonance g-tensor. (2004) (13)
- Anomalous Phosphorescence from an Organometallic White-Light Phosphor. (2017) (13)
- Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. (2011) (13)
- Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. (2019) (13)
- Solvent effects on optically detected magnetic resonance in triplet spin labels (2003) (13)
- THE MAGNETIZABILITY ANISOTROPY AND ROTATIONAL G FACTOR OF DEUTERIUM HYDRIDE AND THE DEUTERIUM MOLECULE (1997) (12)
- Spin-rotation and NMR shielding constants in XF molecules (X = B, Al, Ga, In, and Tl). (2014) (12)
- Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections. (2005) (12)
- Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response (1998) (12)
- New developments in the symmetry‐adapted algorithm of the Polarizable Continuum Model (2004) (11)
- An ab initio nuclear magnetic resonance spectrum of vinyllithium (1994) (11)
- HYPERFINE AND NUCLEAR QUADRUPOLE COUPLING IN CHLORINE AND FLUORINE DIOXIDES (1997) (11)
- Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions. (2006) (11)
- Shape-dependent electronic excitations in metallic chains (2014) (11)
- Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60 (2003) (10)
- Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients. (2014) (10)
- Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality. (2012) (10)
- Molecular Electric, Magnetic, and Optical Properties (2015) (10)
- The Hartree–Fock magnetizability of C60 (1998) (9)
- MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O 17O 16O and 17O 16O 16O (1998) (9)
- Parallel calculations of molecular properties (2000) (9)
- Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. (2018) (9)
- Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters. (2014) (9)
- Loss of H2 from CH3NH3+, CH3OH2+ and CH3FH+. Reaction Mechanisms and Dynamics from Observation of Metastable Ion Fragmentations and ab Initio Calculations (1995) (9)
- An ab initio investigation of the Buckingham birefringence of furan, thiophene, and selenophene in cyclohexane solution. (2007) (8)
- Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n = 2-4). (2016) (8)
- The origin dependence of the material constants: the permittivity and the inverse permeability (2015) (8)
- Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations (2022) (8)
- Superlinear scaling in master‐slave quantum chemical calculations using in‐core storage of two‐electron integrals (2006) (8)
- Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model. (2010) (8)
- Electric and magnetic properties of the nitroethene molecule (1997) (7)
- Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O (2002) (7)
- Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes (2018) (7)
- AB Initio Methods for Vibrational Circular Dichroism and Raman Optical Activity (2012) (7)
- Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyes. (2017) (7)
- Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory (2021) (7)
- Gauge-origin independent calculations of Jones birefringence. (2011) (7)
- Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation (2009) (7)
- Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric-field gradient at the nucleus: HX (X=F,Cl,Br,I,At) and Br2 (2003) (7)
- Unraveling the Microscopic Origin of Triplet Lasing from Organic Solids. (2018) (6)
- Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive (2010) (6)
- Indirect NMR spin-spin coupling constants in diatomic alkali halides. (2016) (6)
- Ab Initio Studies of the [AX]2 Spin Systems of cis‐ and trans‐N2F2 (1996) (6)
- NMR properties of N3−. A comparison of theory and experiment (1995) (6)
- Vibrational magnetism of HCN and its isotopomers using rotational London atomic orbitals (1996) (6)
- Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene (1993) (6)
- Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules. (2014) (6)
- Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide (2018) (6)
- Effect of donor-acceptor orientation on solvent-dependent three-photon activity in through-space charge-transfer systems--case study of [2,2]-paracyclophane derivatives. (2013) (6)
- Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic π radicals. (2013) (6)
- Computational Investigation on the Photophysical Properties of Halogenated Tetraphenyl BODIPY (2020) (5)
- Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spinminus signSpin Coupling Constants. (1999) (5)
- Sternheimer shieldings and EFG polarizabilities: a density-functional theory study (2003) (5)
- Behind the scenes of spin-forbidden decay pathways in transition metal complexes. (2020) (5)
- The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations (2005) (5)
- Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets. (2015) (5)
- Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation (2017) (5)
- Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect (2013) (5)
- Atomic dipole moments calculated using analytical molecular second-moment gradients. (2004) (5)
- Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (2011) (5)
- Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory. (2013) (5)
- SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4 (1995) (4)
- Jones and magnetoelectric birefringence of pure substances — A computational study (2009) (4)
- Four-Component Relativistic DFT Calculations of EPR gand Hyperfine-Coupling Tensors Using Hybrid Functionals : Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects (2016) (4)
- Three-photon circular dichroism: towards a generalization of chiroptical non-linear light absorption. (2016) (4)
- Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model (2021) (4)
- Vibrational Effects on Molecular Properties in Large Molecules (2003) (4)
- Inside back cover. (2017) (4)
- The calculation of excited-state polarizabilities of solvated molecules (2004) (4)
- Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings (1999) (4)
- Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes) (2012) (4)
- Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation. (2016) (4)
- Hyper Raman spectra calculated in a time-dependent Hartree–Fock method (2012) (4)
- Complete analytic anharmonic hyper-Raman scattering spectra. (2016) (4)
- Second-Order Methods for the Optimization of Molecular Potential Energy Surfaces (1995) (4)
- A priori modeling of chemical reactions on a grid based virtual laboratory (2010) (4)
- Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model. (2005) (4)
- FemEx—female excellence in theoretical and computational chemistry (2015) (3)
- CALCULATIONS OF CIRCULAR INTENSITY DIFFERENCES IN ELECTRIC-FIELD-INDUCED SECOND HARMONIC GENERATION (1998) (3)
- Spatial structure and NMR spectra of strained [2.2.2]cyclophanes (2009) (3)
- A generalized few-state model for the first hyperpolarizability. (2020) (3)
- Properties and Spectroscopies (2007) (3)
- Molecular polarizabilities and magnetizabilities (1999) (3)
- Relativistic Theory of Nuclear Spin-Rotation Tensor (2015) (3)
- Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts. (2017) (3)
- Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy". (2015) (3)
- Full Cl calculations of magnetic properties of the H2 molecule in the B(1)Sigma(+)-u state (1998) (3)
- Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water (2007) (3)
- Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals (2017) (3)
- Photo-Transformation Trajectories of Nitro-Spiropyran in Hybrid Compounds with [60]Fullerene (2019) (2)
- Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost (2022) (2)
- Two-photon absorption in host-guest complexes (2020) (2)
- NMR properties of N 3 . A comparison of theory and experiment (1995) (2)
- The Molecular Zeeman Effect of Norbornadiene, its g-Values, Magnetizability Anisotropics, and Molecular Electric Quadrupole Moment; A High-Resolution Microwave Fourier-Transform Study Combined with Quantum Chemical Calculations (1998) (2)
- Parallelization of the polarizable embedding scheme for higher-order response functions (2012) (2)
- Assignment of the Absolute Configuration of (-)-Linarinic Acid by Theoretical Calculation and Asymmetric Total Synthesis. (2006) (2)
- Demystifying the Origin of Vibrational Coherence Transfer Between the S1 and T1 States of the Pt-pop Complex. (2021) (1)
- Ab initio and relativistic DFT study of spin – rotation and NMR shielding constants in XF 6 molecules (2015) (1)
- Implementing DORA at UiT The Arctic University of Norway (2018) (1)
- The magnetic properties of the A2 excited state of H2CS (1999) (1)
- Relativistic Four-Component DFT Calculations of Vibrational Frequencies (2021) (1)
- An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic field (2018) (1)
- A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides (2022) (1)
- Theoretical investigation of two model systems for molecular photoswitch functionality. I. 2-(4-nitropyrimidin-2-yl)ethenol (2014) (1)
- Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution. (2010) (1)
- Full CI Calculations of Magnetic Properties of the H2 Molecule in the B1Ʃ (1998) (0)
- A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory (2012) (0)
- Band structures and $\mathbb{Z}_2$ invariants of 2D transition metal dichalcogenide monolayers from fully-relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals (2023) (0)
- Deposited in DRO : 24 January 2012 Version of attached le : Published Version Peer-review status of attached le : Peer-reviewed Citation for published item (2014) (0)
- Relativistic nuclear shieldings obtained by linear and quadratic density functional response theory (2006) (0)
- Arctic Advanced Education and Research (2019) (0)
- Opening speech for the 15th Munin Conference on Scholarly Publishing 2020 (2020) (0)
- Relativistic nuclear shieldings with linear and quadratic density functional response theory (2007) (0)
- Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin-orbit coupling effects. (2023) (0)
- Implementing DORA (2020) (0)
- Institutional transformation towards Open Science: Experiences from UiT The Arctic University of Norway (2017) (0)
- Welcome to UiT The Arctic University of Norway (2014) (0)
- Relativity and the World of Molecules (2023) (0)
- Preface (2020) (0)
- X-ray absorption resonances near L2,3-edges from real-time propagation of the DiracKohnSham density matrix (2015) (0)
- Vibrational Corrections to NMR Spin–Spin Coupling Constants from Relativistic Four-Component DFT Calculations (2022) (0)
- DORA in practice (2021) (0)
- Anharmonic effects in vibrational light-scattering phenomena (2015) (0)
- FAIR and transparent research data (2021) (0)
- Full-potential relativistic four-component Dirac–Kohn–Sham method for periodic systems using Gaussian-type functions (2019) (0)
- Towards the calculation of multidimensional vibrational spectra (2019) (0)
- DALTON2013 { Dalton Program Manual (2013) (0)
- Foreword (2013) (0)
- Vibrationally induced carbon hyperfine coupling constants: a reinterpretation of the McConnell relation (2011) (0)
- Measurement of 24-hour Continuous Human CH4 Release in a Whole Room Indirect Calorimeter (2022) (0)
- Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules. (2022) (0)
- Cryptophanes for Methane and Xenon Encapsulation : A Comparative DFT Study of Binding Properties and NMR Chemical Shifts (2018) (0)
- Workshop on „the Applications of Quantum Mechanical Methods in Gas Phase Ion Chemistry“ (1999) (0)
- Restricted density functional quadratic response theory of electronic g-tensors (2007) (0)
- The effects of vibration on molecular properties (2001) (0)
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