Monte Carlo methods in Materials Studio

The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces

(2012) Hongyi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1M HCl

(2011) Ahmed Y. Musa et al.   CORROSION SCIENCE

Size-Dependent Properties of Small Unilamellar Vesicles Formed by Model Lipids

(2011) Chun-Min Lin et al.   LANGMUIR

Basic thermo-mechanical property estimation of a 3D-crosslinked epoxy/SiO2 interface using molecular modelling

(2011) O. Hölck et al.   MICROELECTRONICS RELIABILITY

Lithium-Doped Conjugated Microporous Polymers for Reversible Hydrogen Storage

(2010) An Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions

(2010) K.F. Khaled   APPLIED SURFACE SCIENCE

Electrochemical behavior of nickel in nitric acid and its corrosion inhibition using some thiosemicarbazone derivatives

(2010) K.F. Khaled   ELECTROCHIMICA ACTA

Direct evidence of ZnO morphology modification via the selective adsorption of ZnO-binding peptides

(2010) Mei-Keat Liang et al.   JOURNAL OF MATERIALS CHEMISTRY

Predicting the Formation and Stability of Amorphous Small Molecule Binary Mixtures from Computationally Determined Flory−Huggins Interaction Parameter and Phase Diagram

(2010) Katja Pajula et al.   MOLECULAR PHARMACEUTICS

Computational screening of metal–organic frameworks for large-molecule chemical sensing

(2010) Jeffery A. Greathouse et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extra-large pore zeolite (ITQ-40) with the lowest framework density containing double four- and double three-rings

(2010) A. Corma et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Effect of Molecular Weight on Hydrated Morphologies of the Short-Side-Chain Perfluorosulfonic Acid Membrane

(2009) Dongsheng Wu et al.   MACROMOLECULES

Microporous Organic Polymers for Methane Storage

(2008) Colin D. Wood et al.   ADVANCED MATERIALS

Molecular magnets based on two-dimensional Mn(II)–nitronyl nitroxide frameworks in layered structures

(2008) Dominique Luneau et al.   INORGANICA CHIMICA ACTA

Mesoscale model parameters from molecular cluster calculations

(2008) Reinier L. C. Akkermans   JOURNAL OF CHEMICAL PHYSICS

Experimental and molecular simulation studies of a ZSM-5-MCM-41 micro-mesoporous molecular sieve

(2008) Chen Huiyong et al.   MICROPOROUS AND MESOPOROUS MATERIALS