Structural flexibility of 4,4′-methylene diphenyl diisocyanate (4,4′-MDI): evidence from first principles calculations

Sustainable routes to polyurethane precursors

(2013) Oliver Kreye et al.   GREEN CHEMISTRY

Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties

(2013) Morteza Ghorbanzadeh Ahangari et al.   JOURNAL OF MOLECULAR MODELING

Factors influencing properties of interfacial regions in semicrystalline polyethylene: A molecular dynamics simulation study

(2013) Sudharsan Pandiyan et al.   POLYMER

Bhopal atmospheric dispersion revisited

(2012) Jerry Havens et al.   JOURNAL OF HAZARDOUS MATERIALS

Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture

(2012) Wei Gao et al.   JOURNAL OF MOLECULAR MODELING

A combined experimental and computational study on the material properties of shape memory polyurethane

(2011) Cuili Zhang et al.   JOURNAL OF MOLECULAR MODELING

First-principles study of fluoroform adsorption on a hexagonal ice (0001) surface: weak hydrogen bonds—strong structural effects

(2011) Pawel Rodziewicz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of hydrogen bonding interactions on MDI-based polyurethane

(2010) Cuili Zhang et al.   JOURNAL OF MOLECULAR MODELING

Theoretical analysis based on X–H bonding strength and electronic properties in red- and blue-shifting hydrogen-bonded X–H⋯π complexes

(2010) Oscar Donoso-Tauda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

A review on polymer–layered silicate nanocomposites

(2008) S. Pavlidou et al.   PROGRESS IN POLYMER SCIENCE