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Shannon entropy as a new measure of aromaticity, Shannon aromaticity

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (18), p.4742-4749

2010

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Nonlinear Optical (NLO) Response of Pristine and Functionalized Dodecadehydrotribenzo[18]annulene ([18]DBA): A Theoretical Study

Bulletin of the Chemical Society of Japan, 2016-06, Vol.89 (6), p.692-699

2016

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Endohedral M@B40 (M = Na and Ca) metalloborospherenes as innovative potential carriers for chemotherapy melphalan drug: A theoretical study

Applied organometallic chemistry, 2021-12, Vol.35 (12), p.n/a

Shakerzadeh, Ehsan

2021

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A New Scale of Electronegativity Based on Electrophilicity Index

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-04, Vol.112 (15), p.3486-3491

2008

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Tailoring C24S12 and C16S8 sulflowers with lithium atom for the remarkable first hyperpolarizability

Chemical physics letters, 2018-10, Vol.709, p.33-40

Shakerzadeh, Ehsan

2018

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Can C24N24 cavernous nitride fullerene be a potential anode material for Li-, Na-, K-, Mg-, Ca-ion batteries?

Chemical physics letters, 2021-02, Vol.764, p.138241, Article 138241

2021

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Quantum chemical assessment of the adsorption behavior of fluorouracil as an anticancer drug on the B 36 nanosheet

Journal of molecular liquids, 2017-08, Vol.240, p.682-693

Shakerzadeh, Ehsan

2017

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Efficient carriers for anticancer 5-fluorouracil drug based on the bare and M−encapsulated (M = Na and Ca) B40 fullerenes; in silico investigation

Journal of molecular liquids, 2021-12, Vol.343, p.116970, Article 116970

Shakerzadeh, Ehsan

2021

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Li@B40 and Na@B40 fullerenes serving as efficient carriers for anticancer nedaplatin drug: A quantum chemical study

Computational and theoretical chemistry, 2021-08, Vol.1202, p.113339, Article 113339

Shakerzadeh, Ehsan

2021

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Endohedral M@B 40 (M = Na and Ca) metalloborospherenes as innovative potential carriers for chemotherapy melphalan drug: A theoretical study

Applied organometallic chemistry, 2021-12, Vol.35 (12)

Shakerzadeh, Ehsan

2021

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Functionalized olympicene (C19H12) as anode material for Li-ion batteries: a DFT approach

Monatshefte für Chemie, 2019-10, Vol.150 (10), p.1745-1751

Shakerzadeh, Ehsan

2019

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Magnesiation of bare and halides encapsulated B40 fullerenes for their potential application as promising anode materials for Mg-ion batteries

Applied surface science, 2021-02, Vol.538, p.148060, Article 148060

2021

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Electro-optical properties of bowl-like B36 cluster doped with the first row transition metals: A DFT insight

Physica. E, Low-dimensional systems & nanostructures, 2019-10, Vol.114, p.113599, Article 113599

2019

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Understanding the Interaction Mechanism between the Epinephrine Neurotransmitter and Small Gold Nanoclusters (Au n ; n = 6, 8, and 10): A Computational Insight

ACS omega, 2024-01, Vol.9 (3), p.3373-3383

2024

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A DFT study on the formaldehyde (H2CO and (H2CO)2) monitoring using pristine B12N12 nanocluster

Physica. E, Low-dimensional systems & nanostructures, 2016-04, Vol.78, p.1-9

Shakerzadeh, Ehsan

2016

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Quantum chemical assessment of the adsorption behavior of fluorouracil as an anticancer drug on the B36 nanosheet

Journal of molecular liquids, 2017-08, Vol.240, p.682-693

Shakerzadeh, Ehsan

2017

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Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study

Journal of molecular graphics & modelling, 2021-11, Vol.108, p.107986-107986, Article 107986

2021

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M@B40 (M=Li, Na, K) serving as a potential promising novel NLO nanomaterial

Chemical physics letters, 2016-06, Vol.654, p.76-80

2016

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Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)

Applied surface science, 2016-02, Vol.363, p.197-208

2016

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Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

Computational materials science, 2012-04, Vol.56, p.122-130

2012

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Computational evaluation of the remarkable electro-optical responses of the multilithiated pristine and heterosubstituted sumanenes

Chemical physics letters, 2017-06, Vol.678, p.51-58

2017

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Bond dissociation energies from a new electronegativity scale

Journal of molecular structure, 2009-02, Vol.920 (1), p.110-113

2009

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Exploring the potential use of pristine and metal-encapsulated B36N36 fullerenes in delivery of β-lapachone anticancer drug: DFT approach

Polyhedron, 2023-03, Vol.232, p.116295, Article 116295

2023

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A theoretical study on pristine and doped germanium carbide nanoclusters

Journal of materials science. Materials in electronics, 2014-10, Vol.25 (10), p.4193-4199

Shakerzadeh, Ehsan

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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Shannon entropy as a new measure of aromaticity, Shannon aromaticity

Nonlinear Optical (NLO) Response of Pristine and Functionalized Dodecadehydrotribenzo[18]annulene ([18]DBA): A Theoretical Study

Endohedral M@B40 (M = Na and Ca) metalloborospherenes as innovative potential carriers for chemotherapy melphalan drug: A theoretical study

A New Scale of Electronegativity Based on Electrophilicity Index

Tailoring C24S12 and C16S8 sulflowers with lithium atom for the remarkable first hyperpolarizability

Can C24N24 cavernous nitride fullerene be a potential anode material for Li-, Na-, K-, Mg-, Ca-ion batteries?

Quantum chemical assessment of the adsorption behavior of fluorouracil as an anticancer drug on the B 36 nanosheet

Efficient carriers for anticancer 5-fluorouracil drug based on the bare and M−encapsulated (M = Na and Ca) B40 fullerenes; in silico investigation

Li@B40 and Na@B40 fullerenes serving as efficient carriers for anticancer nedaplatin drug: A quantum chemical study

Endohedral M@B 40 (M = Na and Ca) metalloborospherenes as innovative potential carriers for chemotherapy melphalan drug: A theoretical study

Functionalized olympicene (C19H12) as anode material for Li-ion batteries: a DFT approach

Magnesiation of bare and halides encapsulated B40 fullerenes for their potential application as promising anode materials for Mg-ion batteries

Electro-optical properties of bowl-like B36 cluster doped with the first row transition metals: A DFT insight

Understanding the Interaction Mechanism between the Epinephrine Neurotransmitter and Small Gold Nanoclusters (Au n ; n = 6, 8, and 10): A Computational Insight

A DFT study on the formaldehyde (H2CO and (H2CO)2) monitoring using pristine B12N12 nanocluster

Quantum chemical assessment of the adsorption behavior of fluorouracil as an anticancer drug on the B36 nanosheet

Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study

M@B40 (M=Li, Na, K) serving as a potential promising novel NLO nanomaterial

Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)

Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

Computational evaluation of the remarkable electro-optical responses of the multilithiated pristine and heterosubstituted sumanenes

Bond dissociation energies from a new electronegativity scale

Exploring the potential use of pristine and metal-encapsulated B36N36 fullerenes in delivery of β-lapachone anticancer drug: DFT approach

A theoretical study on pristine and doped germanium carbide nanoclusters

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)

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