Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients

Solvatochromic shifts of Br2and I2in water cages of type 512, 51262, 51263, and 51264

(2015) Nils Middendorf et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Subsystem-DFT potential-energy curves for weakly interacting systems

(2015) Danny Schlüns et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

Coupled-cluster frozen-density embedding using resolution of the identity methods

(2014) Sebastian Höfener   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

(2013) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)

(2013) A. Daniel Boese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exact nonadditive kinetic potentials for embedded density functional theory

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

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