@article { ISI:000239573100068, title = {Minimum magnetizability principle}, journal = {Journal of Chemical Physics}, volume = {125}, number = {5}, year = {2006}, month = {AUG }, pages = {Article No. 056101}, publisher = {AMER INST PHYSICS}, type = {Article}, address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, issn = {0021-9606}, doi = {10.1063/1.2227381}, author = {Tanwar, Akhilesh and Pal, Sourav and Roy, Debesh Ranjan and Chattaraj, Pratim Kumar} } @article { ISI:000267086900013, title = {Magnetizability of doublet radicals using fock space multi-reference coupled cluster method}, journal = {International Journal of Quantum Chemistry}, volume = {109}, number = {10, SI}, year = {2009}, month = {AUG}, pages = {2191-2198}, publisher = {WILEY-BLACKWELL}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, abstract = {

In this article, we report the first implementation of the recently developed Fock space multi reference Coupled cluster (FSMRCC) response approach for magnetizabilities. The FSM-RCC treats dynamic and static correlation in a very extensive manner. We report pilot application of the diarnagnetizability of NO, NO2, OH, and BH2 radicals. We also report preliminary applications of the paramagnetic magnetizability of the NO radical. Standard atom-centered Gaussian basis functions have been used, and this allowed US to Study the gauge dependence of the magnetizabilities. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2191-2198, 2009

}, keywords = {Fock space, magnetizability, multireference}, issn = {0020-7608}, doi = {10.1002/qua.22093}, author = {Ravichandran, Lalitha and Vaval, Nayana and Pal, Sourav} } @article { ISI:000284743900017, title = {Model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5}, journal = {International Journal of Hydrogen Energy}, volume = {35}, number = {23, SI}, year = {2010}, month = {DEC}, pages = {12846-12857}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

The effect of light metal ion decoration of the organic linker in metal organic framework MOF 5 on its hydrogen adsorption with respect to its hydrogen binding energy (Delta B E) and gravimetric storage capacity is examined theoretically by employing models of the form MC6H6 nH(2) where M = Li+ Na+ Be2+ Mg2+ and Al3+ A systematic investigation of the suitability of DFT functionals for studying such systems is also carried out Our results show that the interaction energy (Delta E) of the metal ion M with the benzene ring Delta B E and charge transfer (Q(trans)) from the metal to benzene ring exhibit the same increasing order Na+ \< Li+ \< Mg2+ \< Be2+ \< Al3+ Organic hnker decoration with the above metal ions strengthened H-2 MOF 5 interactions relative to its pure state However amongst these ions only Mg2+ ion resulted in Delta B E magnitudes that were optimal for allowing room temperature hydrogen storage applications of MOF 5 A much higher gravimetric storage capacity (6 15 wt \% H-2) is also predicted for Mg2+ decorated MOF 5 as compared to both pure MOF 5 and Li+ decorated MOF (C) 2010 Professor T Nejat Veziroglu Published by Elsevier Ltd All rights reserved

}, keywords = {Binding energy, Hydrogen adsorption, Hydrogen storage, Metal organic frameworks}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2010.08.054}, author = {Maark, Tuhina Adit and Pal, Sourav} } @article { ISI:000274432400021, title = {Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory}, journal = {Chemical Physics Letters}, volume = {487}, number = {1-3}, year = {2010}, month = {FEB}, pages = {116-121}, publisher = {ELSEVIER SCIENCE BV}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, abstract = {

A Lagrangian approach for electric dipoles within second order Generalized Van Vleck Perturbation Theory (GVVPT2) is presented. The Lagrangian approach for this response property requires that only one, perturbation-independent, set of simultaneous equations needs to be solved. The presented formulation is demonstrated numerically on several well studied molecules at their equilibrium bond lengths and on the complete potential energy curves of the ground and first excited states of LiH. Numerical corroboration of the expected continuity for molecular properties for the GVVPT2 method is observed. It is seen that the GVVPT2 electric dipoles are in good agreement with experiment and with other high accuracy theoretical methods. (C) 2010 Elsevier B.V. All rights reserved.

}, issn = {0009-2614}, doi = {10.1016/j.cplett.2010.01.003}, author = {Theis, Daniel and Khait, Yuriy G. and Pal, Sourav and Hoffmann, Mark R.} } @article { ISI:000347596700001, title = {Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets}, journal = {Journal of Molecular Graphics \& Modelling}, volume = {54}, year = {2014}, month = {NOV}, pages = {1-9}, publisher = {ELSEVIER SCIENCE INC}, address = {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, abstract = {

Vinblastine (VLB), a cytotoxic alkaloid is used extensively against various cancer types and the crystal structure of its tubulin complex is already known. Multitarget affinity of vinblastine has been investigated and the nature of binding with biological receptors namely, duplex DNA and Human serum albumin (HSA) has been compared to the binding characteristics of its known complex with natural high affinity receptor tubulin using molecular docking and QM-MM calculations. VLB is found to interact with DNA as well as HSA protein, though, with weaker affinity as compared to tubulin. Analysis of various docked complexes revealed that the H-bonds and cation-pi bonds do not have significant contribution to the binding interactions and despite its large size, VLB remains in relaxed conformation and fits in the hydrophobic regions on the receptors. (C) 2014 Elsevier Inc. All rights reserved.

}, keywords = {Drug-DNA interactions, Drug-protein binding, Human serum albumin, Molecular docking, Multitarget affinity, QM-MM calculation, Vinblastine}, issn = {1093-3263}, doi = {10.1016/j.jmgm.2014.09.001}, author = {Pandya, Prateek and Agarwal, Lokesh Kr and Gupta, Neelima and Pal, Sourav} } @article {45694, title = {Mechanistic investigation of the carbon-iodine bond activation on the niobium-carbon cluster}, journal = {ACS Omega}, volume = {2 }, year = {2017}, month = {SEP}, pages = {5335-5347}, type = {Article}, abstract = {

The activation process of carbon-iodine (C-I) bond on neutral and cationic niobium metcars (Nb8C12) is investigated using density functional theory and related computational techniques. Metallocarbohedrenes or metcars are a class of stable metal-carbide clusters of specific stoichiometry and of great interest to cluster chemists since their first discovery. The detailed reaction mechanism along with the overall energy profile of the C-I dissociation reaction on niobium metcar and its cations is presented in this paper. The tunneling-corrected rate constants and their related reaction parameters such as the pre-exponential factor are also included alongside. The major differences between the reaction mechanism of the neutral and cationic metcars are also highlighted as well. Despite the available experimental results, the C-I bond dissociation on metcars has remained an unexplored problem in the theoretical and computational domains. Thus, the present investigation can fill in the gap and may also provide new insights provoking further developments in cluster and materials chemistry in future.

}, doi = {10.1021/acsomega.7b00894}, author = {Sengupta, Turbasu and Khan, Muntazir S. and Pal, Sourav} }