01417nas a2200205   4500008004100000022001400041245007800055210006900133260005700202300001200259490000800271520067900279653001900958653002600977653004201003653002701045100001501072700001601087856010801103       2008                        eng d  a1432-881X00aElectric field response of molecular reactivity descriptors: a case study0 aElectric field response of molecular reactivity descriptors a ca  a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcJUL  a375-3830 v1203 a<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>10aelectric field10amolecular interaction10aplanar nonlinear polyatomic molecules10aReactivity descriptors1 aKar, Rahul1 aPal, Sourav  uhttp://library.ncl.res.in/content/electric-field-response-molecular-reactivity-descriptors-case-study-002325nas a2200229   4500008004100000022001400041245012600055210006900181260000800250300001400258490000700272520151300279653001901792653003601811653001901847653002001866653002401886100002101910700002101931700001701952856012601969       2021                        eng d  a1439-423500aComputational insights into the role of external and local electric fields in macrocyclic chemical and biological systems0 aComputational insights into the role of external and local elect  cDEC  a2484-24920 v223 aThe 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+.10acounter anions10aDensity functional calculations10aelectric field10aion selectivity10amacrocyclic systems1 aMukherjee, Anagh1 aGhule, Siddharth1 aVanka, Kumar  uhttp://library.ncl.res.in/content/computational-insights-role-external-and-local-electric-fields-macrocyclic-chemical-and