419 citations · 1.5k across the 58 of their papers we have counts for
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Current-voltage characteristics in donor-acceptor systems: Implications of a spatially varying electric field
S. Lakshmi, Swapan K. Pati
We have studied the transport properties of a molecular device composed of donor and acceptor moieties between two electrodes on either side. The device is considered to be one-dim…
New examples of metalloaromatic Al-clusters: (Al4M4)Fe(CO)3 (M=Li, Na and K) and (Al4M4)2Ni: Rationalization for possible synthesis
Ayan Datta, Swapan K. Pati
Ab-initio calculations reveal that all-metal antiaromatic molecules like Al4M4 (M=Li, Na and K) can be stabilized in half-sandwich complex: (Al4M4)Fe(CO)3 and full-sandwich complex…
Proton-Pump Mechanism in Retinal Schiff Base: On the molecular structure of the M-state
Ayan Datta, Swapan K. Pati
Theoretical characterizations of the various intermediates in the proton pump cycle of the retinal Schiff base in the Halobacterium salinarium have been performed. Contrary to the…
Rationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters
Ayan Datta, Swapan K. Pati
A sigma-pi separation analysis of the energies in Al4Li4 reveals that the system is more pi-antiaromatic than the sigma-aromaticity in it. This is true also for C4H4 and Ga4Li4. Un…
Long range electron transfer across -conjugated systems: role of electron correlations
S. Lakshmi, Ayan Datta, Swapan K. Pati
We consider a prototype polyene chain: donor-(bridge)-acceptor. The distance between the donor and the acceptor is varied by increasing the number of bridged atoms and rate of e…