The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

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

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

Orbital-free effective embedding potential at nuclear cusps

(2008) Juan Maria Garcia Lastra 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

NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

(2008) Rosa E. Bulo 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

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

(2007) Leonardo Belpassi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY