Browse by Application Area

Nanotechnology

☆ Carbon Nanotube Growth Studies at ST Microelectronics 
☆ Computational Chemistry at UBE Industries 
☆ Metal-Nanotube Interactions - Binding Energies and Wetting Properties 
☆ Nanotechnology - the Present and Future - An Interview with Dr K. Eric Drexler, Chairman of The Foresight Institute 
☆ Nanotechnology ROI at e2v Technologies - an Interview with Dr Richard Gilbert, Principal Scientist (Biosensors) 
☆ Optical Absorption Spectra of Melanins - a Comparison of Theoretical and Experimental Results 
☆ Protein Kinase Inhibitor Studies – an ab initio Quantum Mechanical Computational Approach Linearly-Scalable to Thousands of Atoms 
☆ Radiation Damage in Complex Oxide Materials – Accurate yet Fast Simulations y Fitting Atomistic Potentials

 Catalysis and Sorption

☆ Computational Studies of the Methanol to Gasoline Process – Improved Catalysts and Processes 
☆ A New Solvation Model for Polymers and Surfaces – Accurate Prediction of the Thermodynamic Properties of Mixtures 
☆ Activity of Lanthanum-based Catalysts at The Dow Chemical Company 
☆ Adsorption Mechanism of Carbon Dioxide in Zeolites 
☆ BP, Modeling, Data, Catalysis, and Me - an Interview with Dr Joseph T. Golab, BP Chemicals 
☆ Computational Chemistry at UBE Industries 
☆ Modeling Entrapment and Release Structures - an Auxetic Polymeric Honeycomb Host-Guest System 
☆ Modeling at Sasol - An Interview with Dr Petrie Steynberg, Chief Scientist, Research and Development, Sasol Technology (Pty) Ltd. 
☆ Radiation Damage in Complex Oxide Materials – Accurate yet Fast Simulations by Fitting Atomistic Potentials 
☆ Removing Organic Contaminants from Drinking Water- Understanding Zeolite Water Adsorption 
☆ Simulations of Glass Surfaces: Developing an Understanding of Silane Binding 
☆ Solid-State Modeling of the Terahertz Spectrum of the Explosive HMX 
☆ Studies of Catalytic Oxide Supports - Comparative Behavior of Pd and Ag Deposition on Clean α-Al2O3 (001) Surfaces 
☆ Understanding the Mechanism of Chromium-Catalyzed Ethylene Trimerization 
☆ Case SCombined IR/Thermodynamic Study of the Adhesion between Maleic Acid and an Aluminium Surface 
☆ A Density Functional Theory Study of the Effect of Alloying on the Surface Reactivity of Catalysts 
☆ Modeling at BNFL - An Interview with Scott Owens, Research Technologist, BNFL 
☆ DeNOx and DeSOx activity of rare-earth, transition-metal and mixed-metal oxides: systematic design of better catalysts through orbital-band interaction studies
☆ Density Functional Theory Study of the Adsorption Site of CO on Pt(111) 
☆ Modeling at Halliburton - An Interview with Jim Weaver, Ph.D., Senior Scientific Advisor, Duncan Technology Center, Halliburton 
☆ Hydrogen Storage For Fuel Cells - A Density Functional Theory Study of Hydrogen Adsorption on Aluminium Clusters 
☆ Olefin Metathesis in the bis-Dicyclopentadienyl Titanium(IV) System
 

對觸媒科學研究者的應用實例
稀土元素、過渡金屬、以及混合金屬氧化物的脫氮化物和脫硫化物之活性︰經由軌域-能帶相互作用研究所作的觸媒改良之系統設計
表面的磷對從乙烷到乙烯之氧化脫氫作用的影響
鋅腐蝕防止劑的改良 - ZnO上的矽烷化合物的作用
在沸石中二氧化碳的吸附機制

對結晶科學研究者的應用實例


Kodak公司的N-(p-Tolyl) –dodecylsul fonamide的結晶構造的決定
阿斯匹林的潛在多形
利用自我組合之硬性硫烴金膜所做的胺基酸結晶化控制-分子模型之研究