Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

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

(2010) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

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

All-electron embedded correlated wavefunction theory for condensed matter electronic structure

(2009) Sahar Sharifzadeh et al.   CHEMICAL PHYSICS LETTERS

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications

(2009) Dmitri G. Fedorov et al.   JOURNAL OF CHEMICAL PHYSICS

On the calculation of general response properties in subsystem density functional theory

(2009) Johannes Neugebauer   JOURNAL OF CHEMICAL PHYSICS

A density-division embedding potential inversion technique

(2009) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero 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

Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping

(2008) Yun Xiang et al.   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

Embedded Configuration Interaction Description of CO on Cu(111):  Resolution of the Site Preference Conundrum

(2008) Sahar Sharifzadeh et al.   Journal of Physical Chemistry C

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

Ab Initio Explanation of Tunneling Line Shapes for the Kondo Impurity State

(2008) Patrick Huang et al.   NANO 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