Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0/+

(2014) Gianluca Ciancaleoni et al.   INORGANIC CHEMISTRY

Charge-displacement analysis for excited states

(2014) Enrico Ronca et al.   JOURNAL OF CHEMICAL PHYSICS

Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program

(2014) Sergio Rampino et al.   Journal of Chemical Theory and Computation

Intermolecular Interaction in the H2S–H2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations

(2014) Alessio Bartocci et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Chemical Bond in Gold(I) Complexes with N-Heterocyclic Carbenes

(2014) Demian Marchione et al.   ORGANOMETALLICS

Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes

(2013) Giovanni Bistoni et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

(2013) Daniele Zuccaccia et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Efficient Parallel All-Electron Four-Component Dirac–Kohn–Sham Program Using a Distributed Matrix Approach II

(2013) Loriano Storchi et al.   Journal of Chemical Theory and Computation

Gold–allenylidenes – an experimental and theoretical study

(2013) Max M. Hansmann et al.   Chemical Science

Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry

(2012) David Cappelletti et al.   ACCOUNTS OF CHEMICAL RESEARCH

Influence of the dye molecular structure on the TiO2conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects

(2012) Enrico Ronca et al.   Energy & Environmental Science

Bond-strengthening π backdonation in a transition-metal π-diborene complex

(2012) Holger Braunschweig et al.   Nature Chemistry

Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations

(2011) David Cappelletti et al.   CRYSTAL GROWTH & DESIGN

Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes

(2011) Giovanni Bistoni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations

(2011) Leonardo Belpassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes

(2010) Nicola Salvi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

(2010) Leonardo Belpassi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

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

A bonding model for gold(I) carbene complexes

(2009) Diego Benitez et al.   Nature Chemistry

Carbene or cation?

(2009) Antonio M. Echavarren   Nature Chemistry

Bond Orbitals from Chemical Valence Theory

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the properties of natural orbitals for chemical valence

(2008) Mariusz Radoń   THEORETICAL CHEMISTRY ACCOUNTS

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