Ove Christiansen
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Danish chemist
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Ove Christiansenchemistry Degrees
Chemistry
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Inorganic Chemistry
#275
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Chemistry
Ove Christiansen's Degrees
- PhD Chemistry University of Copenhagen
- Masters Chemistry University of Copenhagen
- Bachelors Chemistry University of Copenhagen
Why Is Ove Christiansen Influential?
(Suggest an Edit or Addition)According to Wikipedia, Ove Christiansen is professor of chemistry at the Department of Chemistry, Aarhus University , Denmark. He is contributor to the DALTON program package and initiated the MidasCpp program for the accurate description of nuclear dynamics with means of Coupled Cluster Theory.
Ove Christiansen'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 second-order approximate coupled cluster singles and doubles model CC2 (1995) (1281)
- The Dalton quantum chemistry program system (2013) (1066)
- Dalton, a molecular electronic structure program (2005) (649)
- Response functions in the CC3 iterative triple excitation model (1995) (451)
- Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy (1998) (445)
- The CC3 model: An iterative coupled cluster approach including connected triples (1997) (369)
- Vibrational coupled cluster theory. (2004) (258)
- Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models (1995) (213)
- Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. (2007) (203)
- Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory (1996) (201)
- Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations (1999) (200)
- Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies (1996) (199)
- Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties (1998) (184)
- Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory (1996) (175)
- Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy? (2007) (171)
- Møller–Plesset perturbation theory for vibrational wave functions (2003) (167)
- Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene (1996) (165)
- The integral‐direct coupled cluster singles and doubles model (1996) (152)
- Excited state coupled cluster methods (2012) (146)
- Two-photon dissociation and ionization of liquid water studied by femtosecond transient absorption spectroscopy (1999) (146)
- Dalton, a molecular electronic structure program, Release Dalton2011 (2011) (145)
- A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models (1997) (144)
- Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules (2012) (125)
- Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde. (2007) (121)
- Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. (2006) (119)
- Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions (1998) (119)
- Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory (1997) (117)
- Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene (2000) (117)
- THE BENZENE-ARGON COMPLEX : A GROUND AND EXCITED STATE AB INITIO STUDY (1998) (115)
- The polarizable embedding coupled cluster method. (2011) (112)
- A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model (1994) (111)
- First-order one-electron properties in the integral-direct coupled cluster singles and doubles model (1997) (111)
- Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2 (2000) (110)
- The electronic spectrum of pyrrole (1999) (107)
- Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations. (2012) (105)
- A second quantization formulation of multimode dynamics. (2004) (105)
- Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory (1998) (102)
- The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories (2002) (100)
- Linear response functions for coupled cluster/molecular mechanics including polarization interactions (2003) (98)
- Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. (2012) (94)
- Scrutinizing the effects of polarization in QM/MM excited state calculations. (2011) (94)
- Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution. (2005) (89)
- Overview of Theoretical and Computational Methods Applied to the Oxygen–Organic Molecule Photosystem (2006) (84)
- Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations (1999) (82)
- Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals (1998) (77)
- Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation (1999) (75)
- A coupled-cluster solvent reaction field method (1999) (75)
- Spin-orbit coupling constants from coupled-cluster response theory (2000) (74)
- Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations. (2011) (73)
- Vibrational excitation energies from vibrational coupled cluster response theory. (2007) (72)
- Divergence in Møller–Plesset theory: A simple explanation based on a two-state model (2000) (72)
- PERI-CC2: A Polarizable Embedded RI-CC2 Method. (2012) (71)
- Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach. (2013) (71)
- Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline (2013) (71)
- On the inherent divergence in the Møller-Plesset series. The neon atom — a test case (1996) (68)
- THE ELECTRONIC SPECTRUM OF FURAN (1998) (67)
- On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution. (2008) (66)
- An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules (2009) (65)
- Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study. (2004) (63)
- Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties. (2006) (62)
- A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene (1998) (61)
- A theoretical study of the electronic spectrum of water (2000) (61)
- Beyond Vibrational Self-Consistent- Field Methods: Benchmark Calculations for the Fundamental Vibrations of Ethylene (2005) (59)
- Automatic derivation and evaluation of vibrational coupled cluster theory equations. (2009) (58)
- Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory. (2013) (58)
- Coupled Cluster Theory with Emphasis on Selected New Developments (2006) (57)
- Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water (2003) (57)
- New Formulation and Implementation of Vibrational Self-Consistent Field Theory. (2010) (56)
- Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. (2004) (56)
- The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities (1998) (55)
- Cauchy moments and dispersion coefficients using coupled cluster linear response theory (1997) (55)
- Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities (1998) (54)
- Response theory for vibrational wave functions. (2005) (54)
- One- and two-photon photosensitized singlet oxygen production: characterization of aromatic ketones as sensitizer standards. (2007) (53)
- Gas phase absorption studies of photoactive yellow protein chromophore derivatives. (2009) (52)
- Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches. (2007) (51)
- Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models. (2007) (50)
- Performance of popular XC‐functionals for the description of excitation energies in GFP‐like chromophore models (2012) (50)
- Linear response functions for a vibrational configuration interaction state. (2006) (49)
- Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates. (2007) (49)
- Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation. (2018) (48)
- Optimized coordinates in vibrational coupled cluster calculations (2014) (48)
- Vibrational coupled cluster response theory: a general implementation. (2011) (47)
- Integral direct calculation of CC2 excitation energies: singlet excited states of benzene (1996) (46)
- Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. (2005) (46)
- Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods (2004) (45)
- On the coupling strength in potential energy surfaces for vibrational calculations (2009) (43)
- Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method (2002) (43)
- Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory. (2013) (42)
- The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study (2004) (42)
- Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method. (2006) (41)
- Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods (2003) (41)
- Coupled-cluster theory in a projected atomic orbital basis. (2006) (41)
- Equilibrium geometries of cyclic SiC3 isomers (2001) (40)
- Machine learning for potential energy surfaces: An extensive database and assessment of methods. (2019) (40)
- Towards fast computations of correlated vibrational wave functions: vibrational coupled cluster response excitation energies at the two-mode coupling level. (2008) (39)
- Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory (1998) (38)
- Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions. (2007) (38)
- Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. (2011) (37)
- A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. (2006) (37)
- Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model (2004) (37)
- Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo. (2009) (36)
- Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon (1998) (36)
- On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS (2003) (35)
- Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections (2002) (34)
- Effects of conjugation length and resonance enhancement on two-photon absorption in phenylene-vinylene oligomers. (2008) (34)
- Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. (2010) (34)
- A SECOND-ORDER DOUBLES CORRECTION TO EXCITATION ENERGIES IN THE RANDOM-PHASE APPROXIMATION (1998) (34)
- Linear-scaling generation of potential energy surfaces using a double incremental expansion (2016) (33)
- Ab initio modeling of excited state absorption of polyenes (2001) (33)
- Theoretical calculations of excited state absorption (2000) (33)
- Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory (1999) (32)
- Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra. (2013) (30)
- A CC2 dielectric continuum model and a CC2 molecular mechanics model (2003) (30)
- Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone (2011) (30)
- Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling. (2019) (29)
- Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants. (2013) (29)
- A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids. (2009) (29)
- First-order nonadiabatic coupling matrix elements using coupled cluster methods. I. Theory (1999) (28)
- Variational calculation of static and dynamic vibrational nonlinear optical properties. (2007) (28)
- Hybrid Optimized and Localized Vibrational Coordinates. (2015) (27)
- Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water. (2006) (27)
- Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations. (2009) (27)
- Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions. (2009) (27)
- FALCON: A method for flexible adaptation of local coordinates of nuclei. (2016) (26)
- Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model. (2009) (26)
- General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. (2007) (25)
- Linear response coupled cluster study of the benzene excimer (2009) (24)
- Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. (2010) (24)
- Electronic excitation energies of pyrimidine studied using coupled cluster response theory (2001) (24)
- A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations (2014) (23)
- Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin. (2014) (22)
- Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects (2002) (22)
- Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm. (2012) (20)
- Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide. (2010) (20)
- A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties. (2008) (20)
- Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)] (2001) (19)
- Tensor decomposition and vibrational coupled cluster theory. (2013) (19)
- Spectroscopic implications of the electron donor-acceptor effect in the photoactive yellow protein chromophore. (2010) (19)
- Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments. (2014) (19)
- Automatic determination of important mode-mode correlations in many-mode vibrational wave functions. (2015) (18)
- Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations. (2007) (18)
- Solving the eigenvalue equations of correlated vibrational structure methods: preconditioning and targeting strategies. (2009) (17)
- The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method (2006) (17)
- Uptake of phenol on aerosol particles. (2006) (17)
- Triple excitation effects in coupled cluster calculations of Verdet constants (2000) (17)
- Nuclear magnetic shielding constants in the CC2 model (1997) (17)
- Accurate Nonlinear Optical Properties for Small Molecules (2006) (17)
- Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines. (2015) (17)
- Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex. (2014) (17)
- Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches. (2008) (16)
- The hyperpolarizability of neon revisited (1993) (16)
- A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures (2004) (15)
- Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. (2018) (15)
- Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations. (2018) (15)
- A Gaussian process regression adaptive density guided approach for potential energy surface construction. (2020) (14)
- Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents (1996) (14)
- A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl (2002) (14)
- Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. (2015) (14)
- Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach. (2018) (13)
- Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method (2003) (13)
- A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions. (2010) (12)
- An improved value of the nuclear quadrupole moment of the 197 keV I = 52 excited state of 19F (1997) (12)
- A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation. (2013) (12)
- HYPERFINE AND NUCLEAR QUADRUPOLE COUPLING IN CHLORINE AND FLUORINE DIOXIDES (1997) (11)
- Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations. (2015) (11)
- Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors. (2017) (11)
- Vibrational contributions to cubic response functions from vibrational configuration interaction response theory. (2011) (11)
- Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule (2014) (10)
- Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level. (2019) (10)
- Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex (2011) (9)
- Identifying the Hamiltonian structure in linear response theory. (2014) (9)
- Radiative singlet–triplet transition properties from coupled-cluster response theory: The importance of the S0→T1 transition for the photodissociation of water at 193 nm (2002) (9)
- Vibrational effects in the parity-violating contributions to the isotropic nuclear magnetic resonance chemical shift (2009) (9)
- Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization. (2018) (8)
- Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. (2019) (8)
- Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation (2008) (8)
- Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory. (2012) (8)
- Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level. (2011) (8)
- Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states. (2015) (8)
- Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy. (2020) (7)
- Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O (2002) (7)
- Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations. (2020) (7)
- Fast photodynamics of aqueous formic acid (2004) (7)
- Atomic-batched tensor decomposed two-electron repulsion integrals. (2017) (7)
- Coupled cluster calculations of the polarizability of furan (1997) (6)
- Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. (2017) (6)
- The vibrational auto-adjusting perturbation theory (2009) (6)
- Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities (2000) (6)
- Extended vibrational coupled cluster: Stationary states and dynamics. (2020) (6)
- NMR properties of N3−. A comparison of theory and experiment (1995) (6)
- Quantum embedding description of the Anderson lattice model with the ghost Gutzwiller approximation (2021) (5)
- Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator. (2020) (4)
- Adaptive density-guided approach to double incremental potential energy surface construction. (2020) (4)
- Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets. (2020) (4)
- Towards Theoretical Vibrational Spectra: A Case Study for Maleimide. (2020) (4)
- Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning (2020) (4)
- Density matrices and iterative natural modals in vibrational structure theory (2017) (3)
- A general implementation of time-dependent vibrational coupled-cluster theory. (2020) (3)
- Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water (2007) (3)
- MR-MCTDH[n]: Flexible configuration spaces and non-adiabatic dynamics within the MCTDH[n] framework. (2020) (3)
- Error mitigation in variational quantum eigensolvers using probabilistic machine learning (2021) (2)
- THE (HYPER)POLARIZABILITIES OF LIQUID WATER MODELLED USING COUPLED CLUSTER/MOLECULAR MECHANICS RESPONSE THEORY METHODS (2006) (2)
- NMR properties of N 3 . A comparison of theory and experiment (1995) (2)
- Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2 (2018) (2)
- Treatment of Vibronic Interactions Using Variational Methods for Nuclear Motion (2008) (1)
- Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory. (2021) (1)
- Vibrational Self-Consistent Field and Vibrational Coupled Cluster Theory (2013) (0)
- Tensor decomposition and coupled cluster theory in the context of quantum molecular dynamics (2013) (0)
- Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters. (2022) (0)
- Tensor Decomposition in Vibrational Coupled Cluster Response Theory (2016) (0)
- General exponential basis set parametrization: Application to time-dependent bivariational wave functions (2023) (0)
- The vibrational auto-adjusting perturbation theory ( VAPT ) (2008) (0)
- Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning (2021) (0)
- Runtime optimization for vibrational structure on quantum computers: coordinates and measurement schemes (2022) (0)
- Describing Molecules in Motion by Quantum Many-Body Methods (2018) (0)
- DALTON2013 { Dalton Program Manual (2013) (0)
- Gaussian Process Regression Adaptive Density-Guided Approach: Towards Calculations of Potential Energy Surfaces for Larger Molecules (2023) (0)
- DALTON2011 Program Manual (2011) (0)
- TU‐C‐103‐07: Prospective Estimation of Diagnostic Performance and Radiation Dose for Individual CT Scans (2013) (0)
- Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition. (2022) (0)
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