Sensing and sensitivity: Computational chemistry of graphene‐based sensors

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

A computational chemistry investigation of the intermolecular interaction between ozone and isothiocyanic acid (HNCS)

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors

Two-dimensional (2D) layered materials have attracted significant attention for device applications because of their unique structures and outstanding properties. Here, a field-effect transistor (FET) sensor device is fabricated based on 2D phosphorene nanosheets (PNSs). The PNS sensor exhibits an ultrahigh sensitivity to NO2 in dry air and the sensitivity is dependent on its thickness. A maxim...

Medicinal and Computational Chemistry Dept

Computational Chemistry and Molecular Simulation

R. P. S. Abhijith Kumar, Sagarika Dev, Brijesh Kumar Mishra and N. Sathyamurthy* Indian Institute of Science Education and Research Mohali, Sector 81, SAS Nagar, Manauli 140 306, India Department of Chemistry, Umeå University, Umeå 90187, Sweden Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016, India Present address: MCM DAV College for Women, Sector-36, Chandigarh...