A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

Charge-displacement analysis for excited states

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

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

High Open-Circuit Voltages: Evidence for a Sensitizer-Induced TiO2 Conduction Band Shift in Ru(II)-Dye Sensitized Solar Cells

(2013) Thomas Moehl et al.   CHEMISTRY OF MATERIALS

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

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

(2013) Alston J. Misquitta   Journal of Chemical Theory and Computation

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

(2013) Quan Wan et al.   Journal of Chemical Theory and Computation

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

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

Spectra of water dimer from a new ab initio potential with flexible monomers

(2012) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing Charge Transfer at Water Ice Interfaces

(2012) Alexis J. Lee et al.   Journal of Physical Chemistry Letters

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

(2012) Erika A. Cobar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

The effects of charge transfer on the properties of liquid water

(2011) Alexis J. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

on the Nature of Stabilization in Weak, Medium, and Strong Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations

(2011) S. Karthikeyan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unveiling Electron Promiscuity

(2011) Dor Ben-Amotz   Journal of Physical Chemistry Letters

A Bond by Any Other Name

(2010) Gautam R. Desiraju   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Energy partitioning scheme based on self-consistent method for subsystems: Populational space approach

(2010) Piotr De Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water†

(2009) L. F. Roncaratti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and theoretical evidence of charge transfer in weakly bound complexes of water

(2009) Leonardo Belpassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

R12-calibrated H2O–H2 interaction: Full dimensional and vibrationally averaged potential energy surfaces

(2008) Pierre Valiron et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

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