State-selective optimization of local excited electronic states in extended systems

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

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

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

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM vibrational mode tracking

(2008) Carmen Herrmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-Dependent DFT Studies of Metal Core-Electron Excitations in Mn Complexes

(2008) Adrian R. Jaszewski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Johannes Neugebauer   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A dual-level state-specific time-dependent density-functional theory

(2007) Seiken Tokura et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY