Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis

Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity

(2011) Pierangelo Metrangolo et al.   CRYSTAL GROWTH & DESIGN

The fluorine atom as a halogen bond donor, viz. a positive site

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

Properties of halogen bonds in FArCCX···HMY (X=Cl and Br; M=Be and Mg; Y=H, F, and CH3) complexes: An ab initio and topological analysis

(2010) Shuai Wang   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

On the nature of halogen bond – The Kohn–Sham molecular orbital approach

(2010) Marcin Palusiak   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials

(2009) Darío J. R. Duarte et al.   JOURNAL OF MOLECULAR MODELING

14N and 17O electric field gradient tensors in benzamide clusters: Theoretical evidence for cooperative and electronic delocalization effects in N–H⋯O hydrogen bonding

(2008) Mehdi D. Esrafili et al.   CHEMICAL PHYSICS

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Theoretical 14N nuclear quadrupole resonance parameters for sulfa drugs: Sulfamerazine and sulfathiazole

(2008) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Blue shifts vs red shifts in σ-hole bonding

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

σ-hole bonding between like atoms; a fallacy of atomic charges

(2008) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine

(2007) Mehdi D. Esrafili et al.   BIOPHYSICAL CHEMISTRY