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Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.Quantifying electron transfer reactions in biological systems: what interactions play the major role?Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe.Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes.Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.An averaged polarizable potential for multiscale modeling in phospholipid membranes.Relativistic Polarizable Embedding.Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling.Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems.Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy".A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile.The Polarizable Density Embedding Coupled Cluster Method.Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore.Analysis of computational models for an accurate study of electronic excitations in GFP.A polarizable embedding DFT study of one-photon absorption in fluorescent proteins.A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein.Multipole moments for embedding potentials: Exploring different atomic allocation algorithms.Polarizable density embedding: a new QM/QM/MM-based computational strategy.Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions.Excited states in large molecular systems through polarizable embedding.Embedding beyond electrostatics-The role of wave function confinement.Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenoneConvergence of environment polarization effects in multiscale modeling of excitation energiesParallelization of the polarizable embedding scheme for higher-order response functionsPolarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular SystemsMiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.Photodissociation of OCS: deviations between theory and experiment, and the importance of higher order correlation effectsPhotoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamicsAccuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic PotentialsDamped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator MethodSolvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding CalculationsAveraged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular PropertiesComputational Approach for Studying Optical Properties of DNA Systems in SolutionModeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solutionImportance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
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name
Jógvan Magnus Haugaard Olsen
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Jógvan Magnus Haugaard Olsen
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Jógvan Magnus Haugaard Olsen
@es
Jógvan Magnus Haugaard Olsen
@nl
Jógvan Magnus Haugaard Olsen
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type
label
Jógvan Magnus Haugaard Olsen
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Jógvan Magnus Haugaard Olsen
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Jógvan Magnus Haugaard Olsen
@es
Jógvan Magnus Haugaard Olsen
@nl
Jógvan Magnus Haugaard Olsen
@sl
altLabel
Jógvan Magnus H. Olsen
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Jógvan Magnus Haugaard Olsen
@en
Jógvan Magnus Olsen
@en
prefLabel
Jógvan Magnus Haugaard Olsen
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Jógvan Magnus Haugaard Olsen
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Jógvan Magnus Haugaard Olsen
@es
Jógvan Magnus Haugaard Olsen
@nl
Jógvan Magnus Haugaard Olsen
@sl
P1053
E-3951-2017
P106
P1153
36671786500
57201141107
P1960
YLgmnQcAAAAJ
P2456
P31
P3829
P496
0000-0001-7487-944X