Lone pairs mapping by Laplacian of 3 He NMR chemical shift

Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

(2019) Mariusz Michalczyk et al.   CHEMPHYSCHEM

An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations

(2018) Ibon Alkorta et al.   MOLECULES

What kind of neutral halogen bonds can be modulated by solvent effects?

(2018) Dan Shen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Outer electronic shell visualization by NMR chemical shift laplacian of a helium probe

(2018) Elena Yu. Tupikina et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tetrel bonding on graphene

(2018) Yu Zhang et al.   Computational and Theoretical Chemistry

Electrostatics for probing lone pairs and their interactions

(2017) Padinjare Veetil Bijina et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective

(2017) Agnieszka Ćmikiewicz et al.   STRUCTURAL CHEMISTRY

Hydrogen bonding and delocalization in the ELF analysis approach

(2016) Bernard Silvi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New potential energy surface for the HCS+–He system and inelastic rate coefficients

(2015) Marie-Lise Dubernet et al.   JOURNAL OF CHEMICAL PHYSICS

Magnetic resonance of3He nuclei in porous media

(2015) A. V. Klochkov et al.   LOW TEMPERATURE PHYSICS

3He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds

(2014) Klaudia Radula-Janik et al.   MAGNETIC RESONANCE IN CHEMISTRY

Quantifying the Nature of Lone Pair Domains

(2013) Martin Rahm et al.   CHEMPHYSCHEM

Lone Pairs: An Electrostatic Viewpoint

(2013) Anmol Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

3He NMR: from free gas to its encapsulation in fullerene

(2013) Teobald Kupka et al.   MAGNETIC RESONANCE IN CHEMISTRY

Refined ab initio intermolecular ground-state potential energy surface for the He–C2H2 van der Waals complex

(2013) Berta Fernández et al.   MOLECULAR PHYSICS

Molecular electrostatics for probing lone pair–π interactions

(2013) Neetha Mohan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex

(2013) Yosra Ajili et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

(2011) Slawomir Berski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Remotely Detected MRI Velocimetry in Microporous Bead Packs

(2011) Nicholas W. Halpern-Manners et al.   JOURNAL OF PHYSICAL CHEMISTRY A

View of Lone Electron Pairs and Their Role in Structural Chemistry

(2011) I. David Brown   JOURNAL OF PHYSICAL CHEMISTRY A

Electron–electron interactions between ELF basins

(2008) A. Martín Pendás et al.   CHEMICAL PHYSICS LETTERS