The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

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

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

Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

(2012) Paweł Tecmer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Invited review: Relativistic wave-function based electron correlation methods

(2011) Timo Fleig   CHEMICAL PHYSICS

Multireference Nature of Chemistry: The Coupled-Cluster View

(2011) Dmitry I. Lyakh et al.   CHEMICAL REVIEWS

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

PyADF - A scripting framework for multiscale quantum chemistry

(2011) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Advances in actinide solid-state and coordination chemistry

(2011) Peter C. Burns et al.   MRS BULLETIN

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

(2011) Paweł Tecmer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

(2010) Ivan Infante et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Frozen density embedding with hybrid functionals

(2010) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds

(2010) Xuefeng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of a Nitrido-Substituted Analogue of the Uranyl Ion, [N═U═O]+

(2010) Skye Fortier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory

(2010) Ola B. Lutnæs et al.   MOLECULAR PHYSICS

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

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

Benchmarking Electronic Structure Calculations on the Bare UO22+Ion: How Different are Single and Multireference Electron Correlation Methods?†

(2009) Florent Réal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Spectroscopy of UO2Cl2Isolated in Solid Ar†

(2009) Jin Jin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds

(2009) Samuel O. Odoh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Configuration interaction studies on the electronic states of the CUO molecule

(2009) T. Yang et al.   MOLECULAR PHYSICS

Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives

(2009) Vladimir V. Ivanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

(2008) Johannes Neugebauer   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