@article { ISI:000354238700002,
	title = {Electron attachment to DNA and RNA nucleobases: an EOMCC investigation},
	journal = {International Journal of Quantum Chemistry},
	volume = {115},
	number = {12},
	year = {2015},
	month = {JUN},
	pages = {753-764},
	publisher = {WILEY-BLACKWELL},
	address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA},
	abstract = {<p>We report a benchmark theoretical investigation of both vertical and adiabatic electron affinities of DNA and RNA nucleobases: adenine, guanine, cytosine, thymine, and uracil using equation of motion coupled cluster method. The vertical electron affinity (VEA) values of the first five states of the DNA and RNA nucleobases are computed. It is observed that the first electron attached state is energetically accessible in gas phase. Furthermore, an analysis of the natural orbitals exhibits that the first electron attached states of uracil and thymine are valence-bound in nature and undergo significant structural changes on attachment of an extra electron, which reflects in the deviation of the adiabatic electron affinity (AEA) than that of the vertical ones. Conversely, the first electron attached states of cytosine, adenine, and guanine are in the category of dipole-bound anions. Their structure, by and large, remain unaffected on attachment of an extra electron, which is evident from the observed small difference between the AEA and VEA values. VEA and AEA values of all the DNA and RNA nucleobases are found to be negative, which implies that the first electron attached states are not stable rather quasi bound. The results of all previous theoretical calculations are out of track and shows large deviation with respect to the experimentally measured values, whereas, our results are found to be in good agreement. Therefore, our computed values can be used as a reliable standard to calibrate new theoretical methods. (c) 2015 Wiley Periodicals, Inc.</p>},
	keywords = {DNA-RNA bases, electron affinity, EOMCC},
	issn = {0020-7608},
	doi = {10.1002/qua.24892},
	author = {Dutta, Achintya Kumar and Sengupta, Turbasu and Vaval, Nayana and Pal, Sourav}
}
@article {47358,
	title = {Resonance study: effect of partial triples excitation using complex absorbing potential-based Fock-space multi-reference coupled cluster},
	journal = {International Journal of Quantum Chemistry},
	volume = {121},
	year = {2021},
	month = {SEP},
	pages = {e26738},
	type = {Article; Early Access},
	abstract = {<p>Resonances are metastable states with finite lifetime. They play important role in physics, chemistry and biology. The theoretical calculation of resonance state is a challenging problem. In this paper we have studied the shape resonance of Be, Mg, N-2 and CO. We have used correlated independent particle approximation to the Fock space multi-reference coupled cluster singles-doubles with third-order triples (CAP-CIP-FSMRCCSD(T)) method augmented by complex absorption potential. The resonance energy and decay widths are obtained by solving a non-Hermitian eigen-value problem within FSMRCC framework. The effects of the lowest order triples on the resonance energy and decay are studied.</p>},
	keywords = {complex absorbing potential, electron affinity, Fock\&\#8208, negative ion resonance, partial triples, space MRCC},
	issn = {0020-7608},
	doi = {10.1002/qua.26738, Early Access Date = MAY 2021},
	author = {Jana, Irina and Basumallick, Suhita and Pal, Sourav and Vaval, Nayana}
}
@article {47713,
	title = {On the use of electronegativity and electron affinity based pseudo-molecular field descriptors in developing correlations for quantitative structure-activity relationship modeling of drug activities},
	journal = {Chemical Biology \& Drug Design},
	volume = {98},
	year = {2021},
	month = {AUG},
	pages = {258-269},
	type = {Article},
	abstract = {For quantitative structure-activity relationship (QSAR) modeling in ligand-based drug discovery programs, pseudo-molecular field (PMF) descriptors using intrinsic atomic properties, namely, electronegativity and electron affinity are studied. In combination with partial least squares analysis and Procrustes transformation, these PMF descriptors were employed successfully to develop correlations that predict the activities of target protein inhibitors involved in various diseases (cancer, neurodegenerative disorders, HIV, and malaria). The results show that the present QSAR approach is competitive to existing QSAR models. In order to demonstrate the use of this algorithm, we present results of screening naturally occurring molecules with unknown bioactivities. The pIC(50) predictions can screen molecules that have desirable activity before assessment by docking studies.},
	keywords = {drug discovery, electron affinity, Electronegativity, molecular field descriptors, partial least squares, QSAR},
	issn = {1747-0277},
	doi = {10.1111/cbdd.13895},
	author = {Kunde, Pushkar D. and Ramkumar, Sudha and Kamble, Sanjay P. and RaviKumar, Ameeta and Kulkarni, Bhaskar D. and Kumar, V. Ravi}
}
