Sridhar Sahu
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View article: Alkali‐Functionalized C <sub>36</sub> , B <sub>12</sub> C <sub>12</sub> N <sub>12</sub> , and B <sub>12</sub> C <sub>12</sub> P <sub>12</sub> Nanocages for Industrial Gases (H <sub>2</sub> , H <sub>2</sub> S, CH <sub>4</sub> , CO <sub>2,</sub> and NH <sub>3</sub> ) Adsorption: A Computational Analysis
Alkali‐Functionalized C <sub>36</sub> , B <sub>12</sub> C <sub>12</sub> N <sub>12</sub> , and B <sub>12</sub> C <sub>12</sub> P <sub>12</sub> Nanocages for Industrial Gases (H <sub>2</sub> , H <sub>2</sub> S, CH <sub>4</sub> , CO <sub>2,</sub> and NH <sub>3</sub> ) Adsorption: A Computational Analysis Open
This study presents a computational analysis of C 36 , B 12 C 12 N 12 , and B 12 C 12 P 12 nanocages with alkali‐metal (Li/Na) functionalization for the industrial gas (H 2 , H 2 S, CH 4 , CO 2 , and NH 3 ) adsorption. Codoping of boron an…
View article: Room‐Temperature Reversible Hydrogen Storage in Scandium‐Decorated [6]Cycloparaphenylene: Computational Insights
Room‐Temperature Reversible Hydrogen Storage in Scandium‐Decorated [6]Cycloparaphenylene: Computational Insights Open
This study discusses the hydrogen storage and delivery capacity of Sc‐decorated [6]cycloparaphenylene ([6]CPP) using dispersion‐corrected density functional theory calculations (DFT + D3). The scandium atoms are decorated over [6]CPP via D…
View article: Zr doped C<sub>24</sub> fullerene as efficient hydrogen storage material: insights from DFT simulations
Zr doped C<sub>24</sub> fullerene as efficient hydrogen storage material: insights from DFT simulations Open
In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C 24 fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to b…
View article: Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage
Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage Open
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded stro…
View article: Hydrogen storage in Li functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest
Hydrogen storage in Li functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest Open
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation. T…
View article: Computational Design of Crescent Shaped Promising NonFullerene Acceptors with 2,3-quinoxaline,1,4-dihydro Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications
Computational Design of Crescent Shaped Promising NonFullerene Acceptors with 2,3-quinoxaline,1,4-dihydro Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications Open
This study aims to design a series of non-fullerene acceptors (NFAs) for photovoltaic applications having 2,3-quinoxalinedione,1,4-dihydro fused thiophene derivative as the core unit and 1,1-dicyanomethylene-3-indanone (IC) derivatives and…
View article: High capacity H2 adsorption over Si4Lin (n=1-3) binary clusters: A DFT study
High capacity H2 adsorption over Si4Lin (n=1-3) binary clusters: A DFT study Open
This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…
View article: Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study
Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study Open
This work reports the hydrogen storage, and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using dispersion corrected density functional theory calculations. The Sc and Y atoms are bind strongly with benzene rings of [1…
View article: Tuning from unipolar (p-type or n-type) to ambipolar charge transport\n efficiency in bowl-shaped perylene-derivatives: a DFT study
Tuning from unipolar (p-type or n-type) to ambipolar charge transport\n efficiency in bowl-shaped perylene-derivatives: a DFT study Open
A series of bowl-shaped dicyclopenta perylene (DCPP) derivatives have been\ntheoretically constructed by indeno-substitution at the peri-positions of DCPP,\nand suitably functionalizing with aza-, fluoride and imide-groups to enhance\nthe …
View article: Tuning from unipolar (p-type or n-type) to ambipolar charge transport efficiency in bowl-shaped perylene-derivatives: a DFT study
Tuning from unipolar (p-type or n-type) to ambipolar charge transport efficiency in bowl-shaped perylene-derivatives: a DFT study Open
A series of bowl-shaped dicyclopenta perylene (DCPP) derivatives have been theoretically constructed by indeno-substitution at the peri-positions of DCPP, and suitably functionalizing with aza-, fluoride and imide-groups to enhance the ele…
View article: A theoretical study on photo absorption in silicon decorated boron clusters (B<sub>n</sub>Si, n=7-10)
A theoretical study on photo absorption in silicon decorated boron clusters (B<sub>n</sub>Si, n=7-10) Open
In this work, we have studied the optical absorption spectra of small boron clusters doped with single silicon atom (B n Si, n=7-10) and is reported employing CAM-B3LYP functional with 6-311+G(d) basis –set within the framework of time dep…
View article: Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study
Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study Open
In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (B n H n Li 6 , n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicit…
View article: Enhancement of air-stability, π-stacking ability, and charge transport properties of fluoroalkyl side chain engineered n-type naphthalene tetracarboxylic diimide compounds
Enhancement of air-stability, π-stacking ability, and charge transport properties of fluoroalkyl side chain engineered n-type naphthalene tetracarboxylic diimide compounds Open
In this study, the impact of fluoroalkyl side chain substitution on the air-stability, π-stacking ability, and charge transport properties of the versatile acceptor moiety naphthalene tetracarboxylic diimide (NDI) has been explored.
View article: CCDC 1525657: Experimental Crystal Structure Determination
CCDC 1525657: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: A theoretical study of charge transport properties of trifluoromethyl (-CF<sub>3</sub>) substituted naphthalene (TFMNA) molecule
A theoretical study of charge transport properties of trifluoromethyl (-CF<sub>3</sub>) substituted naphthalene (TFMNA) molecule Open
We present a density functional (DFT) study of the charge transport properties of CF3-naphthalene. Nature of charge transport is investigated using parameters such as reorganization energy (X), transfer integral (t), ionization potential (…