42 citations · 54 across the 4 of their papers we have counts for
4 papers
ChemXDyn: Dynamics-informed species and reaction detection methodology from atomistic simulations
Raj Maddipati, Dhruthi Boddapati, Elangannan Arunan +2
Accurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for deriving predictive chemical-kinetic models and fo…
C5H9N Isomers: Pointers to Possible Branched Chain Interstellar Molecules
Emmanuel E. Etim, Prasanta Gorai, Ankan Das +1
The astronomical observation of isopropyl cyanide further stresses the link between the chemical composition of the ISM and molecular composition of the meteorites in which there i…
Accurate Enthalpies of Formation of Astromolecules: Energy, Stability and Abundance
Emmanuel E. Etim, Elangannan Arunan
Accurate enthalpies of formation are reported for known and potential astromolecules using high level ab initio quantum chemical calculations. A total of 130 molecules comprising o…
Systematic Theoretical Study on the Interstellar Carbon Chain Molecules
Emmanuel E. Etim, Prasanta Gorai, Ankan Das +2
In an effort to further our interest in understanding basic chemistry of interstellar molecules, we carry out here an extensive investigation of the stabilities of interstellar car…