Computational Methods for Sensor Material Selection

1. Introduction: Experimental Methods in Chemical Sensor and Sensor Array Evaluation and Development
Joseph R. Stetter

2. Electromechanical and Chemical Sensing at the Nanoscale: DFT and Transport Modeling
Amitesh Maiti

3. Quantum Mechanics and First-Principles Molecular Dynamics Selection of Polymer Sensing Materials
Mario Blanco, Abhijit V. Shevade, Margaret A. Ryan

4. Prediction of Quartz Crystal Microbalance Gas Sensor Responses Using Grand Canonical Monte Carlo Method
Takamichi Nakamoto

5. Computer-Aided Design of Organic Host Architectures for Selective Chemosensors
Benjamin P. Hay, Vyacheslav S. Bryantsev

6. First Principles Molecular Modeling of Sensing Material Selection for Hybrid Biomimetic Nanosensors
Mario Blanco, Michael C. McAlpine, James R. Heath

7. Development of New Sensing Materials Using Combinatorial and High-Throughput Experimentation
Radislav A. Potyrailo, Vladimir M. Mirsky

8. Chemical Sensor Array Response Modeling Using Quantitative Structure-Activity Relationships Technique
Abhijit V. Shevade, Margaret A. Ryan, Margie L. Homer, Hanying Zhou, Allison M. Manfreda, Liana M. Lara, Shiao -Pin S. Yen, April D. Jewell, Kenneth S. Manatt, Adam K. Kisor

9. Design and Information Content of Arrays of Sorption-Based Vapor Sensors Using Solubility Interactions and Linear Solvation Energy Relationships
Jay W. Grate, Michael H. Abraham, Barry M. Wise

10. A Statistical Approach to Materials Evaluation and Selection for Chemical Sensor Arrays
Baranidharan Raman, Douglas C. Meier, Steve Semancik

11. Statistical Methods for Selecting the Components of a Sensing Array
Margie L. Homer, Hanying Zhou, April D. Jewell, Margaret A. Ryan

12. Hybrid Arrays for Chemical Sensing
Kirsten E. Kramer, Susan L. Rose-Pehrsson, Kevin J. Johnson, Christian P. Minor

13. Future Directions
Margaret A. Ryan, Abhijit V. Shevade

Nyckelord: Chemistry, Analytical Chemistry, Materials Science, general, Characterization and Evaluation of Materials, Computer Applications in Chemistry, Physical Chemistry, Industrial Chemistry/Chemical Engineering