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The Dalton quantum chemistry program systemOn the importance of excited state dynamic response electron correlation in polarizable embedding methods.Correlated four-component EPR g-tensors for doublet molecules.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.Multi-configuration time-dependent density-functional theory based on range separation.Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions.Nonlinear response theory with relaxation: the first-order hyperpolarizability.Relativistic Polarizable Embedding.Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory.A quantum-mechanical perspective on linear response theory within polarizable embedding.Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore.Multipole moments for embedding potentials: Exploring different atomic allocation algorithms.The multi-configuration self-consistent field method within a polarizable embedded framework.A direct relativistic four-component multiconfiguration self-consistent-field method for molecules.Electron correlation within the relativistic no-pair approximation.Local electric fields and molecular properties in heterogeneous environments through polarizable embedding.Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.A multiconfigurational hybrid density-functional theory.Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsDensity matrix renormalization group with efficient dynamical electron correlation through range separationThe tetrathiafulvalene dication in the gas phase: its formation and stabilityThe generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2First-order MP2 molecular properties in a relativistic frameworkRelativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimerMolecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenoneThe magnetic hyperpolarizability anisotropy of the neon atomThe Vegard-Kaplan band and the phosphorescent decay of N2Large scale random phase calculations for direct self-consistent field wavefunctionsIntegration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentationAccurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctionsLarge-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bondMulticonfigurational short-range density-functional theory for open-shell systemsExcitation Spectra of Nucleobases with Multiconfigurational Density Functional TheoryInvestigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic MoleculesLinear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited statesPolarizable embedding based on multiconfigurational methods: Current developments and the road aheadA Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field TheoryAlternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
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description
hulumtues
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researcher
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wetenschapper
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հետազոտող
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name
Hans Jørgen Aagaard Jensen
@ast
Hans Jørgen Aagaard Jensen
@en
Hans Jørgen Aagaard Jensen
@es
Hans Jørgen Aagaard Jensen
@nl
Hans Jørgen Aagaard Jensen
@sl
type
label
Hans Jørgen Aagaard Jensen
@ast
Hans Jørgen Aagaard Jensen
@en
Hans Jørgen Aagaard Jensen
@es
Hans Jørgen Aagaard Jensen
@nl
Hans Jørgen Aagaard Jensen
@sl
prefLabel
Hans Jørgen Aagaard Jensen
@ast
Hans Jørgen Aagaard Jensen
@en
Hans Jørgen Aagaard Jensen
@es
Hans Jørgen Aagaard Jensen
@nl
Hans Jørgen Aagaard Jensen
@sl
P1053
C-6523-2009
P106
P1153
7402097511
P21
P31
P3829
P496
0000-0002-8743-7381