Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

cclib: A library for package‐independent computational chemistry algorithms

Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner · Journal of Computational Chemistry · 2007 · 6.1K citations

Natural Sciences, Chemistry, Biomolecular Modeling +6

Ammonia sensors and their applications—a review

B. Timmer, Wouter Olthuis, Albert van den Berg · Sensors and Actuators B Chemical · 2005 · 1.7K citations

Engineering, Chemical Engineering, Materials Science +12

Gas Sensors Based on Conducting Polymers

Hua Bai, Gaoquan Shi · Sensors · 2007 · 1.6K citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

Ab initio study of CNT NO2 gas sensor

Kyeongjae Cho, Pengfei Qi, Hongjie Dai · Chemical Physics Letters · 2004 · 775 citations

Engineering, Chemical Engineering, Materials Science +11