Molecular electrostatic potential topology analysis of noncovalent interactions
Conspectus The topology of molecular electrostatic potential (MESP), V (r), derived from a
reliable quantum chemical method has been used as a powerful tool for the study of …
reliable quantum chemical method has been used as a powerful tool for the study of …
Lignin-based porous carbon adsorbents for CO 2 capture
D Barker-Rothschild, J Chen, Z Wan… - Chemical Society …, 2025 - pubs.rsc.org
A major driver of global climate change is the rising concentration of atmospheric CO2, the
mitigation of which requires the development of efficient and sustainable carbon capture …
mitigation of which requires the development of efficient and sustainable carbon capture …
Nitrogen-doped fullerenes for CO 2 capture: A DFT study
The structural and electronic properties of several nitrogen-doped fullerenes, C60− 2nN2n
(n= 1–12), have been studied using density functional theory (DFT) at the M06L/6-311+ G …
(n= 1–12), have been studied using density functional theory (DFT) at the M06L/6-311+ G …
Intermolecular interactions involving the N-heterocyclic carbene and its heavier analogues C2H4N2X: (X = C, Si, Ge, Sn, Pb) with YH3F (Y = Si, Ge, Sn, Pb)
Y Chen, L Yao, F Wang - Molecular Physics, 2023 - Taylor & Francis
The intermolecular complexes formed between imidazol-2-ylidene and its heavy-atom
analogues C2H4N2X:(X= C, Si, Ge, Sn, Pb) and YH3F (Y= Si, Ge, Sn, Pb) have been …
analogues C2H4N2X:(X= C, Si, Ge, Sn, Pb) and YH3F (Y= Si, Ge, Sn, Pb) have been …