Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

(2011) Katharina Boguslawski et al.   Journal of Chemical Theory and Computation

Acetyl group orientation modulates the electronic ground-state asymmetry of the special pair in purple bacterial reaction centers

(2011) P. K. Wawrzyniak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Erratum to “Electronic structure of the primary electron donor of Blastochloris viridis heterodimer mutants: High-field EPR study” [Biochim. Biophys. Acta 1797 (2010)1617–1626]

(2010) N.S. Ponomarenko et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Kinetics and energetics of electron transfer in reaction centers of the photosynthetic bacterium Roseiflexus castenholzii

(2010) Aaron M. Collins et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

A new all-round density functional based on spin states and S[sub N]2 barriers

(2009) Marcel Swart et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP13C NMR

(2009) Eugenio Daviso et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

(2008) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Investigation of the Electronic Asymmetry of the Special Pair Cation Radical in the Photosynthetic Type-II Reaction Center

(2008) Hideki Yamasaki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

(2008) Johannes Neugebauer   JOURNAL OF PHYSICAL CHEMISTRY B

EPR, ENDOR, and Special TRIPLE measurements of P•+ in wild type and modified reaction centers from Rb. sphaeroides

(2008) J. P. Allen et al.   PHOTOSYNTHESIS RESEARCH

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

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

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