@article { ISI:000256765900007,
	title = {Electric field response of molecular reactivity descriptors: a case study},
	journal = {Theoretical Chemistry Accounts},
	volume = {120},
	number = {4-6},
	year = {2008},
	month = {JUL},
	pages = {375-383},
	publisher = {SPRINGER},
	type = {Article},
	address = {233 SPRING ST, NEW YORK, NY 10013 USA},
	abstract = {<p>In the present article, we study the influence of external electric field on the density-based global and local reactivity descriptors using examples of some planar nonlinear polyatomic molecules with C-2V point group symmetry. The study mainly involves the application of weak electric field in a direction along the principal axis and along its perpendicular direction. We also discuss the strength of the electric field studied in this work in terms of the strength of the molecular interaction. The work is expected to throw light on the effect of interactions within the above range on reactivity descriptors. Results are presented for a few prototype molecules.</p>},
	keywords = {electric field, molecular interaction, planar nonlinear polyatomic molecules, Reactivity descriptors},
	issn = {1432-881X},
	doi = {10.1007/s00214-008-0437-4},
	author = {Kar, Rahul and Pal, Sourav}
}
@article {47608,
	title = {Computational insights into the role of external and local electric fields in macrocyclic chemical and biological systems},
	journal = {ChemPhysChem},
	volume = {22},
	year = {2021},
	month = {DEC},
	pages = {2484-2492},
	type = {Article},
	abstract = {The investigation of the role of the electric field in systems of widespread interest employing computational techniques is an emerging area of research. The outcome of applying an oriented external electric field (OEEF) on the geometric and electronic properties of the chemically unique pi-conjugated cyclic carbon ring compounds has been explored with density functional theory (DFT). Distinct changes in the structural and electronic features of such ring compounds are observed upon the application of OEEFs. Importantly, the calculations indicate that a mixed aliphatic-aromatic conjugated ring converts from a singlet to a triplet after the application of an OEEF, suggesting potential applications in optoelectronics for such molecules, without the need for photochemically induced change in the spin state. Furthermore, the influence of built-in local electric fields (LEFs) present in naturally occurring macrocyclic systems such as valinomycin has also been explored. Static and ab initio molecular dynamics (AIMD) calculations indicate that LEFs are the primary driving factor in determining the energetically favoured position of counter anions such as chloride (Cl-) in the potassium (K+) and sodium (Na+) coordinated valinomycin macrocycle structures: they exist inside the cage in the case of K+ sequestration by valinomycin and outside for Na+. This divergence has been proposed to be the determining factor for the selectivity of the valinomycin macrocycle for binding a K+ cation over Na+.},
	keywords = {counter anions, Density functional calculations, electric field, ion selectivity, macrocyclic systems},
	issn = {1439-4235},
	doi = {10.1002/cphc.202100581},
	author = {Mukherjee, Anagh and Ghule, Siddharth and Vanka, Kumar}
}
