A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

Carbon Monoxide Bonding With BeO and BeCO3: Surprisingly High CO Stretching Frequency of OCBeCO3

(2014) Mohua Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantitative investigation of bonding characteristics in ternary Zintl anions: Charge and energy analysis of [Sn2E152(ZnPh)]−(E15 = Sb, Bi) and [Sn2Sb5(ZnPh)2]3−

(2014) Marc Raupach et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface

(2014) María Pilar de Lara-Castells et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme

(2014) Peifeng Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

(2013) Timur R. Galeev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)

(2013) A. Daniel Boese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular adsorption on silicon (001): A systematic evaluation of size effects in slab and cluster models

(2013) D. F. Tracey et al.   AIP Advances

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

(2012) Frédéric Labat et al.   ACCOUNTS OF CHEMICAL RESEARCH

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

(2012) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

(2012) Benjamin D. Dunnington et al.   Journal of Chemical Theory and Computation

The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set

(2012) Wei Gao et al.   JOURNAL OF MOLECULAR MODELING

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

(2011) Stephan N. Steinmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

(2011) Yirong Mo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative

(2010) Jonas Moellmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in Supported Metal Oxide Catalysts

(2009) Tim Fievez et al.   Journal of Physical Chemistry C

The Implications of Symmetry of the External Potential on Bond Paths

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

(2008) Eduard Matito et al.   COORDINATION CHEMISTRY REVIEWS