Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding

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

(2016) Johannes Heuser et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analytical gradients for excitation energies from frozen-density embedding

(2016) Arseny Kovyrshin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution

(2016) Sebastian Höfener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Subsystem-DFT potential-energy curves for weakly interacting systems

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

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

(2014) Sebastian Höfener   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modelling excited states of weakly bound complexes with density functional theory

(2014) Edward A. Briggs 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

Self-consistency in frozen-density embedding theory based calculations

(2011) Francesco Aquilante 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

Frozen density embedding with hybrid functionals

(2010) S. Laricchia 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

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

(2010) Ulf Ekström et al.   Journal of Chemical Theory and Computation

Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H2O)1,2 clusters

(2010) Rui Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

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