366 citations · 826 across the 17 of their papers we have counts for
18 papers
Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer Detection
Lena T. T. Nguyen, Ernst D. Larsson, Kajsa M. F. Niklasson +2
Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targ…
Multiconfigurational short-range on-top pair-density functional theory
Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen +1
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlati…
Theoretical and numerical comparison of quantum- and classical embedding models for optical spectra
Marina Jansen, Peter Reinholdt, Erik D. Hedegård +1
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation ha…
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Joel Creutzberg, Erik Donovan Hedegård
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzber…
Polarizable embedding complex polarization propagator in four- and two-component frameworks
Joel Creutzberg, Erik D. Hedegård
Explicit embedding methods combined with the complex polarization propagator (CPP) enable modeling of spectroscopy for increasingly complex systems with a high density of states. W…
Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
Joel Creutzberg, Erik Donovan Hedegård
We report the first investigation of relativistic effects on the UV-vis spectra of two prototype complexes for so-called photo-activated chemotherapy (PACT), trans-trans-trans-[Pt(…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?
Ernst D. Larsson, Geng Dong, Valera Veryazov +2
The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient product…
Molecular mechanism of lytic polysaccharide monooxygenases
Erik D. Hedegård, Ulf Ryde
The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation…
Multiconfigurational Short-Range Density-Functional Theory for Open-Shell Systems
Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties requ…
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Geng Dong, Ulf Ryde, Hans Jørgen Aa. Jensen +1
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfigur…
Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
Jógvan Magnus Haugaard Olsen, Erik Donovan Hedegård
The absorption spectrum of the MnO ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multic…
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
Erik D. Hedegård, Ulf Ryde
Lytic polysaccharide monooxygenase (LPMO) enzymes have attracted considerable attention due to their ability to enhance polysaccharide depolymerization, making them interesting in…
The Polarizable Embedding Density Matrix Renormalization Group Method
Erik D. Hedegård, Markus Reiher
The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction wit…
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we r…
Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory
Bruno Senjean, Erik D. Hedegård, Md. Mehboob Alam +2
The combination of a recently proposed linear interpolation method (LIM) [Senjean et al., Phys. Rev. A 92, 012518 (2015)], which enables the calculation of weight-independent excit…
Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation
Erik Donovan Hedegård, Stefan Knecht, Jesper Skau Kielberg +2
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional…
Assessment of Charge-Transfer Excitations in Organic Dyes obtained from TD-srDFT Based on Long-Range MP2 and MCSCF Wave Functions
Erik D. Hedegård, Frank Heiden, Stefan Knecht +2
Charge transfer excitations can be described within TD-DFT, not only by means of long-range corrected exchange functionals but also with a combination of wave function theory and T…