@article { ISI:000227590100009,
	title = {Effects of conjugation length and donor-acceptor functionalization on the non-linear optical properties of organic push-pull molecules using density functional theory},
	journal = {Journal of Molecular Structure-Theochem},
	volume = {715},
	number = {1-3},
	year = {2005},
	month = {FEB},
	pages = {59-64},
	publisher = {ELSEVIER SCIENCE BV},
	type = {Article},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>We consider a series of dipolar organic molecules where the donor groups and the acceptor groups are separated by pi-conjugation like phenyl ring or alkene chains. We have performed extensive quantum chemical calculations based on density functional theory (DFT) to calculate their linear and non-linear optical coefficients. We show that though DFT is known to overestimate the polarizabilities of quasilinear systems,the results with proper inclusion of exchange correlation compare well with the experimental studies. On increasing the pi-conjugation length, the coefficients increase non-linearly. We also vary the donor and the acceptor groups and study the role of chemical modifications on the response properties. Herein we suggest experimental methods by which the molecules may be arranged in non-centrosymmetric fashion in the bulk for device integration. (c) 2004 Elsevier B.V. All rights reserved.</p>},
	keywords = {DFr, donor-acceptor functionalization, non-linear properties, push-pull molecules},
	issn = {0166-1280},
	doi = {10.1016/j.theochem.2004.10.054},
	author = {Datta, Anindya and Pal, S.}
}
@article {44004,
	title = {Electron{\textendash}nucleus scalar{\textendash}pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework},
	journal = {Molecular Physics},
	year = {2017},
	month = {MAY},
	chapter = {1-6},
	abstract = {<p>The scalar{\textendash}pseudoscalar interaction constant of PbF in its ground state electronic configuration is calculated using the Z-vector method in the relativistic coupled-cluster framework. The precise calculated value is very important to set upper bound limit on (Formula presented.)-odd scalar{\textendash}pseudoscalar interaction constant, ks, from the experimentally observed (Formula presented.)-odd frequency shift. Further, the ratio of the effective electric field to the scalar{\textendash}pseudoscalar interaction constant is also calculated which is required to get an independent upper bound limit of electric dipole moment of electron, de, and ks and how these (de and ks) are interrelated is also presented here. {\textcopyright} 2017 Informa UK Limited, trading as Taylor \&amp; Francis Group</p>},
	author = {Sasmal, S. and Talukdar, K. and Nayak, M.K. and Vaval, N. and Pal, S.}
}
