On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives

Electron-density descriptors as predictors in quantitative structure–activity/property relationships and drug design

(2011) Chérif F Matta et al.   Future Medicinal Chemistry

Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?

(2009) Robert Ponec et al.   INORGANIC CHEMISTRY

Quantitative estimates of transferability of the QTAIM descriptors. Case study of the substituted hydropyrimidines

(2009) Alexey A. Rykounov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase

(2009) Bertrand Fournier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interaction geometries and energies of hydrogen bonds to C=O and C=S acceptors: a comparative study

(2008) Peter A. Wood et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

(2008) Christian B. Hübschle et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Multicenter bond index analysis of influence of metal cations on the aromaticity of aromatic amino acids: Phenylalanine and tyrosine

(2008) A.H. Pakiari et al.   CHEMICAL PHYSICS LETTERS

Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution

(2008) David A. Rincón et al.   CHEMICAL PHYSICS LETTERS

Physicochemical Properties of Zwitterionicl- anddl-Alanine Crystals from Their Experimental and Theoretical Charge Densities

(2008) Riccardo Destro et al.   JOURNAL OF PHYSICAL CHEMISTRY B