Potential-energy surfaces for ring-puckering motions of flexible cyclic molecules through Cremer–Pople coordinates: Computation, analysis, and fitting
Ring-puckering motion in 12 flexible cyclic molecules is investigated by calculation and
analysis of two-dimensional potential-energy surfaces (PESs) using the so-called ring …
analysis of two-dimensional potential-energy surfaces (PESs) using the so-called ring …
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules
E Charvati, H Sun - The Journal of Physical Chemistry A, 2023 - ACS Publications
The complex conformations of the cyclic moieties impact the physical and chemical
properties of molecules. In this work, we chose 22 molecules of four-, five-, and six …
properties of molecules. In this work, we chose 22 molecules of four-, five-, and six …
Full Q-space analysis of molecular dynamics effect on electron momentum profile of outer-valence orbitals of oxetane
The molecular dynamics effect on electron momentum profiles (EMPs) of outer-valence
orbitals of oxetane was investigated theoretically by using the thermal sampling molecular …
orbitals of oxetane was investigated theoretically by using the thermal sampling molecular …
Fluxional nature in cyclohexane and cyclopentane: spherical conformational landscape model revisited
S Sakhaee, MH Sakhaee, A Takallou… - Journal of Chemical …, 2020 - Springer
Spherical conformational landscape model was revisited to include yet another class of
cyclic compounds; the derivatives of cyclohexane. The updated model is not only capable of …
cyclic compounds; the derivatives of cyclohexane. The updated model is not only capable of …