Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment

(2010) Georgios Fradelos et al.   Journal of Chemical Theory and Computation

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QM/MM Methods for Biomolecular Systems

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

Orbital-free effective embedding potential: Density-matrix functional theory case

(2009) Katarzyna Pernal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linearized orbital-free embedding potential in self-consistent calculations

(2009) Marcin Dułak et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore

(2009) Georgios Fradelos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution

(2008) Kestutis Aidas et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

(2008) Miroslav Hodak et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free effective embedding potential at nuclear cusps

(2008) Juan Maria Garcia Lastra et al.   JOURNAL OF CHEMICAL PHYSICS

The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

(2008) Yves A Bernard et al.   Journal of Physics A-Mathematical and Theoretical

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

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   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