Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

(2012) Michael J. G. Peach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Carotenoids in Light-Harvesting Processes in an Antenna Protein from the Chromophyte Xanthonema debile

(2012) Milan Durchan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems

(2011) Carolin König et al.   CHEMPHYSCHEM

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance

(2011) Johannes Neugebauer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the role of excitonic interactions in carotenoid–phthalocyanine dyads and implications for photosynthetic regulation

(2011) Pen-Nan Liao et al.   PHOTOSYNTHESIS RESEARCH

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

(2010) Zilvinas Rinkevicius et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energy transfer and carotenoid radical cation formation in light harvesting complexes — A theoretical perspective

(2009) Michael Wormit et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Dark excited states of carotenoids: Consensus and controversy

(2009) Tomáš Polívka et al.   CHEMICAL PHYSICS LETTERS

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene

(2009) Martin Kleinschmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Modeling of the Astaxanthin Dimer Predicts a Minor Contribution from Exciton Coupling to the Bathochromic Shift in Crustacyanin

(2009) Angela Strambi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Coulombic Coupling of Excitation-Energy Transfer in Xanthorhodopsin

(2009) Kazuhiro J. Fujimoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of excitation energy transfer: from structure to function

(2009) Thomas Renger   PHOTOSYNTHESIS RESEARCH

Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures

(2009) Andreas Dreuw et al.   THEORETICAL CHEMISTRY ACCOUNTS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems

(2008) Christel M. Marian et al.   Journal of Chemical Theory and Computation

Double excitations and state-to-state transition dipoles inπ−π∗excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods

(2008) Ivan A. Mikhailov et al.   PHYSICAL REVIEW A

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY