Saeel Sandeep Nachane, Ojas Gramopadhye, et al.
EMNLP 2024
The prediction made by high level ab initio theory (MP4/6-311G* //MP2/6-311G*+ZPE) that the prop-2-yl cation prefers a twisted structured with C symmetry is supported by the excellent and unique correspondence of the experimental and individual Gauge for Localized molecular Orbitals (IGLO) calculated 13C n.m.r. chemical shifts for that conformation.
Saeel Sandeep Nachane, Ojas Gramopadhye, et al.
EMNLP 2024
M. Pitman, W.K. Huber, et al.
J. Comput. Aided Mol. Des.
David R. Bell, Jeffrey K. Weber, et al.
PNAS
David P. Taylor, Govind V. Kaigala
IEEE T-BME