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CdInGaS4: An unexplored two- dimensional materials with desirable band gap for optoelectronic devices

Journal of alloys and compounds, 2021-02, Vol.854, p.157220, Article 157220

2021

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Evolutionary search for (M©B 16 ) Q (M = Sc–Ni; Q = 0/−1) clusters: bowl/boat vs. tubular shape

Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (40), p.22618-22628

2019

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Prediction of unexpected BnPn structures: promising materials for non-linear optical devices and photocatalytic activities

Nanoscale advances, 2021-05, Vol.3 (10), p.2846-2861

Mahdavifar, Zabiollah

2021

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Theoretical investigation of inclusion complex formation of Gold (III) – Dimethyldithiocarbamate anticancer agents with cucurbit[n=5,6]urils

Arabian journal of chemistry, 2014-09, Vol.7 (4), p.425-435

2014

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2D Mg2M2X5 (M = B, Al, Ga, In, Tl; X = S, Se, Te) monolayers: Novel stable semiconductors for water splitting photocatalysts

Applied surface science, 2023-06, Vol.621, p.156892, Article 156892

2023

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Evolutionary search for (M©B) (M = Sc-Ni; = 0/−1) clusters: bowl/boat tubular shape

Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (4), p.22618-22628

2019

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Theoretical prediction of ozone sensing using pristine and endohedral metalloboron B80 fullerenes

Sensors and actuators. B, Chemical, 2014-12, Vol.205, p.26-38

2014

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Prediction of unexpected B n P n structures: promising materials for non-linear optical devices and photocatalytic activities

Nanoscale advances, 2021-05, Vol.3 (10), p.2846-2861

Mahdavifar, Zabiollah

2021

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Prediction of unexpected BP structures: promising materials for non-linear optical devices and photocatalytic activities

Nanoscale advances, 2021-05, Vol.3 (1), p.2846-2861

Mahdavifar, Zabiollah

2021

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Prediction of novel semi-conducting two-dimensional MX2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (43), p.29506-29515

2023

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Prediction of novel semi-conducting two-dimensional MX phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (43), p.2956-29515

2023

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Prediction of novel semi-conducting two-dimensional MX 2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (43), p.29506-29515

2023

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Theoretical prediction of maximum capacity of C80 and Si80 fullerenes for noble gas storage

Journal of molecular graphics & modelling, 2014-11, Vol.54, p.32-45

Mahdavifar, Zabiollah

2014

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A comparative DFT study on prospective application of C24, Si12C12, B12N12, B12P12, Al12N12, and Al12P12 nanoclusters as suitable anode materials for magnesium-ion batteries (MIBs)

Physica. E, Low-dimensional systems & nanostructures, 2022-06, Vol.140, p.115161, Article 115161

2022

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Hetero-fullerenes C59M (M = B, Al, Ga, Ge, N, P, As) for sulfur dioxide gas sensing: Computational approach

Chemical physics, 2020-02, Vol.530, p.110606, Article 110606

2020

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Theoretical approach into potential possibility of efficient NO2 detection via B40 and Li@B40 fullerenes

Chemical physics letters, 2018-01, Vol.691, p.360-365

2018

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Theoretical investigation of pristine and functionalized AlN and SiC single walled nanotubes as an adsorption candidate for methane

Applied surface science, 2012-12, Vol.263, p.553-562

2012

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The influence of Cu-doping on aluminum nitride, silicon carbide and boron nitride nanotubes’ ability to detect carbon dioxide; DFT study

Physica. E, Low-dimensional systems & nanostructures, 2014-02, Vol.56, p.268-276

2014

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Theoretical prediction of encapsulation and adsorption of platinum-anticancer drugs into single walled boron nitride and carbon nanotubes

Journal of inclusion phenomena and macrocyclic chemistry, 2014-08, Vol.79 (3-4), p.443-457

2014

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A quantum chemical study of the factors influencing performance of DTTTD: Fullerene hetrojunction photovoltaic models

Journal of photochemistry and photobiology. A, Chemistry., 2015-09, Vol.310, p.9-25

2015

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A comparative theoretical study of CO2 sensing using inorganic AlN, BN and SiC single walled nanotubes

Sensors and actuators. B, Chemical, 2013-08, Vol.185, p.512-522

2013

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Evaluation of photovoltaic properties and effective conjugated length of DTTTD-based polymers as donor in BHJ solar cells; quantum chemical approach

Polymer (Guilford), 2017-09, Vol.126, p.162-176

2017

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Journal of molecular liquids, 2021-04, Vol.328, Article 115389

2021

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Exploring the optical and nonlinear optical features of heteroleptic complexes with BODIPY and amido-BODIPY substitutions; A comparative theoretical study

Inorganic chemistry communications, 2020-11, Vol.121, p.108234, Article 108234

2020

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Journal of molecular liquids, 2021-04, Vol.328, p.115389, Article 115389

2021

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CdInGaS4: An unexplored two- dimensional materials with desirable band gap for optoelectronic devices

Evolutionary search for (M©B 16 ) Q (M = Sc–Ni; Q = 0/−1) clusters: bowl/boat vs. tubular shape

Prediction of unexpected BnPn structures: promising materials for non-linear optical devices and photocatalytic activities

Theoretical investigation of inclusion complex formation of Gold (III) – Dimethyldithiocarbamate anticancer agents with cucurbit[n=5,6]urils

2D Mg2M2X5 (M = B, Al, Ga, In, Tl; X = S, Se, Te) monolayers: Novel stable semiconductors for water splitting photocatalysts

Evolutionary search for (M©B) (M = Sc-Ni; = 0/−1) clusters: bowl/boat tubular shape

Theoretical prediction of ozone sensing using pristine and endohedral metalloboron B80 fullerenes

Prediction of unexpected B n P n structures: promising materials for non-linear optical devices and photocatalytic activities

Prediction of unexpected BP structures: promising materials for non-linear optical devices and photocatalytic activities

Prediction of novel semi-conducting two-dimensional MX2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Prediction of novel semi-conducting two-dimensional MX phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Prediction of novel semi-conducting two-dimensional MX 2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Theoretical prediction of maximum capacity of C80 and Si80 fullerenes for noble gas storage

A comparative DFT study on prospective application of C24, Si12C12, B12N12, B12P12, Al12N12, and Al12P12 nanoclusters as suitable anode materials for magnesium-ion batteries (MIBs)

Hetero-fullerenes C59M (M = B, Al, Ga, Ge, N, P, As) for sulfur dioxide gas sensing: Computational approach

Theoretical approach into potential possibility of efficient NO2 detection via B40 and Li@B40 fullerenes

Theoretical investigation of pristine and functionalized AlN and SiC single walled nanotubes as an adsorption candidate for methane

The influence of Cu-doping on aluminum nitride, silicon carbide and boron nitride nanotubes’ ability to detect carbon dioxide; DFT study

Theoretical prediction of encapsulation and adsorption of platinum-anticancer drugs into single walled boron nitride and carbon nanotubes

A quantum chemical study of the factors influencing performance of DTTTD: Fullerene hetrojunction photovoltaic models

A comparative theoretical study of CO2 sensing using inorganic AlN, BN and SiC single walled nanotubes

Evaluation of photovoltaic properties and effective conjugated length of DTTTD-based polymers as donor in BHJ solar cells; quantum chemical approach

Umbrella-shaped vs planar; evolutionary search for BnQ, Be©BnQ (n = 6–12, Q = 0, −1) clusters

Exploring the optical and nonlinear optical features of heteroleptic complexes with BODIPY and amido-BODIPY substitutions; A comparative theoretical study

Umbrella-shaped vs planar; evolutionary search for B , Be©B (n = 6–12, Q = 0, −1) clusters

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