Daniela Josa

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Current developments of computer-aided drug design

Pharmaceutical and medicinal significance of sulfur (SVI)-Containing motifs for drug discovery: A critical review

QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides

Anti-inflammatory effect of chitosan oligosaccharides in RAW 264.7 cells

Further exploring r metrics for validation of QSPR models

Quantum‐mechanical condensed matter simulations with CRYSTAL

Multi-State Regulation of the Dihydrogen Phosphate Binding Affinity to a Light- and Heat-Responsive Bis-Urea Receptor

New advances in nanographene chemistry

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Artificial Molecular Machines

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Allosteric Modulation of Substrate Binding within a Tetracationic Molecular Receptor

Antibacterial activity of chitin, chitosan and its oligomers prepared from shrimp shell waste

A Multi-State, Allosterically-Regulated Molecular Receptor With Switchable Selectivity

Syntheses and Properties of Buckybowls Bearing Electron-withdrawing Groups

A DFT study of substituent effects in corannulene dimers

Targeting Inhibition of COX-2: A Review of Patents, 2002 - 2006

Homology Modeling of Wild-type, D516V, and H526LMycobacterium TuberculosisRNA Polymerase and Their Molecular Docking Study with Inhibitors

NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullerene

Analysis of the performance of DFT-D, M05-2X and M06-2X functionals for studying π⋯π interactions