about
The Dalton quantum chemistry program systemTheoretical simulations of clamping levels in optical power limiting.Cubic nonlinear optical properties of platinum-terminated polyynediyl chains.Toward a molecular understanding of the detection of amyloid proteins with flexible conjugated oligothiophenes.Marine natural products from the deep Pacific as potential non-linear optical chromophores.A Palette of Fluorescent Thiophene-Based Ligands for the Identification of Protein Aggregates.Inter-Excited-State Phosphorescence in the Four-Component Relativistic Kohn-Sham Approximation: A Case Study on Lumiflavin.Excitation and emission properties of platinum(II) acetylides at high and low concentrations.Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra.Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions.Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics-response theory study based on the CHARMM force field and density functional theory.Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.On circular dichroism and the separation between chromophore and chiral center: the near carbon K-edge X-ray absorption and circular dichroism spectra of noradrenaline and L-DOPA.Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability.Effects of pi-stacking interactions on the near carbon K-edge x-ray absorption fine structure: a theoretical study of the ethylene pentamer and the phthalocyanine dimer.Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.Complex polarization propagator calculations of magnetic circular dichroism spectra.Resonant-convergent PCM response theory for the calculation of second harmonic generation in makaluvamines A-V: pyrroloiminoquinone marine natural products from poriferans of genus Zyzzya.Quadratic response functions in the relativistic four-component Kohn-Sham approximation.Nonlinear response theory with relaxation: the first-order hyperpolarizability.Complex polarization propagator method for calculation of dispersion coefficients of extended pi-conjugated systems: the C6 coefficients of polyacenes and C60.Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach.Resonant-convergent second-order nonlinear response functions at the levels of Hartree-Fock and Kohn-Sham density functional theory.Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.A quantum-mechanical perspective on linear response theory within polarizable embedding.Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder.A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile.TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution.Efficient Calculations of Molecular Linear Response Properties for Spectral Regions.Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms.Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties.On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations.Linear complex polarization propagator in a four-component Kohn-Sham framework.A Polarization Propagator for Nonlinear X-ray Spectroscopies.Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments.Requirements of first-principles calculations of X-ray absorption spectra of liquid water.
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Patrick Norman
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Patrick Norman
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Patrick Norman
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Patrick Norman
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Patrick Norman
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Patrick Norman
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Patrick Norman
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Patrick Norman
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