Relativistic (SR-ZORA) quantum theory of atoms in molecules properties

Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects

(2013) Juan I. Rodríguez et al.   EUROPEAN PHYSICAL JOURNAL D

Perspective: Relativistic effects

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

An efficient method for computing the QTAIM topology of a scalar field: The electron density case

(2012) Juan I. Rodríguez   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Physics behind Chemistry and the Periodic Table

(2011) Pekka Pyykkö   CHEMICAL REVIEWS

Size evolution study of “molecular” and “atom-in-cluster” polarizabilities of medium-size gold clusters

(2011) Juan I. Rodríguez et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic-Consistent Electron Densities of the Coinage Metal Clusters M2, M4, M42–, and M4Na2(M = Cu, Ag, Au): A QTAIM Study

(2011) SeyedAbdolreza Sadjadi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian

(2011) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

The quantum divided basins: A new class of quantum subsystems

(2010) Farnaz Heidarzadeh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond metallicity of materials from real space charge density distributions

(2009) S. Jenkins et al.   CHEMICAL PHYSICS LETTERS

A high performance grid-based algorithm for computing QTAIM properties

(2009) Juan I. Rodríguez et al.   CHEMICAL PHYSICS LETTERS