Roie Knaanie

Ph.D. Student

Google Scholar profile

Lecturer of Programming languages; The Hebrew University of Jerusalem

Computational Chemistry, Programming languages, Computer Science


I am interested in vibrational spectroscopy analysis of biological molecules. In my Ph.D. the main study was on the vibrational spectroscopy of C-H stretches in organic molecules, such as hydrocarbons. These stretches are strongly anharmonic, and thus methods including anharmonicity have to be used. [1]

Anharmonic calculations using the Vibrational Self-Consistent Field (VSCF) method were carried out, and compared with IR experiments in liquid phase and with IR experiments in a Ne matrix. [2]

Another study introduced an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. [3]