محمد سلیمان نژاد

A Novel Polyaramid Nanosheet for Sensing and Drug Delivery of Gemcitabine Anticancer Drug: A Computational Exploration rezvan rahimi, Mohammad Solimannejad, Zeynab Ehsanfar (2025) BioNanoScience: 15; 464

Exploring the performance of pristine and vacancy-defected B3C2N3 nanosheets for the detection and removal of environmentally harmful radicals: a DFT study† rezvan rahimi, Mohammad Solimannejad (2025) NEW JOURNAL OF CHEMISTRY: 49; 9491–9508

Lithium decoration on B3O3 monolayer for enhanced reversible hydrogen storage: a DFT study rezvan rahimi, Mohammad Solimannejad (2025) Journal of nanoparticle research: 37; 138

High performance of a vacancy-defected B3C2N3 nanosheets for lithium storage in Li-ion batteries: A first-principles study rezvan rahimi, Mohammad Solimannejad (2025) Materials Science in Semiconductor Processing: 192; 109411

B3C2N3 monolayer as a potential biosensor for the sensitive and selective detection of liver cancer biomarkers: A DFT study rezvan rahimi, Mohammad Solimannejad (2025) Materials Science in Semiconductor Processing: 186; 109025

Exploring the adsorption behavior of Ocontaining VOCs in human breath on a B2N monolayer using DFT simulations rezvan rahimi, Mohammad Solimannejad (2024) Physical Chemistry Chemical Physics: 26; 25567–25580

Title Cited by Year Adsorption of arsenite (As3+) ions pollution by synthesized BC2N graphene-like nanosheets: DFT investigation rezvan rahimi, Mohammad Solimannejad (2024) Materials Science in Semiconductor Processing: 184; 108819

A novel pentagonal BCN monolayer for sensing and drug delivery of nitrosourea and hydroxyurea anticancer drugs: A DFT outlook rezvan rahimi, Mohammad Solimannejad (2024) Materials Science in Semiconductor Processing: 173; 108109

Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study rezvan rahimi, Mohammad Solimannejad (2023) Molecular Physics: 121; e2231093

Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations rezvan rahimi, Mohammad Solimannejad (2023) Chemical Physics: 574; 112042

In silico study of B3O3 nanosheet as a disposable platform for sensing and delivery of carmustine anticancer drug rezvan rahimi, Mohammad Solimannejad (2023) Journal of Drug Delivery Science and Technology: 87; 104828

A periodic DFT study on superior adsorption of an azo dye over B3O3 monolayer rezvan rahimi, Mohammad Solimannejad (2023) Colloid & Nanoscience Journal: 1; 26-38

Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration zahra rezaei, Mohammad Solimannejad, Seyyed Mahdi Atashzar, MD Esrafili (2022) MOLECULAR PHYSICS: 120; e2014588

Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study Rezvan Gholami, Mohammad Solimannejad (2022) Journal of Molecular Modeling: 28; 236

Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study rezvan rahimi, Mohammad Solimannejad (2022) SURFACES AND INTERFACES: 29; 101723

B3O3 monolayer: an emerging 2D material for CO2 capture rezvan rahimi, Mohammad Solimannejad (2021)

Gas-sensing performance of BC3 nanotubes for detecting poisonous cyanogen gas: a periodic DFT approach rezvan rahimi, Mohammad Solimannejad (2021)

Li-decorated Al2C monolayer as a potential template for hydrogen storage: A first-principles perspective rezvan rahimi, Mohammad Solimannejad (2021)

High-Performance Hydrogen Storage Properties of Li-Decorated 2 B2N2 Nanosheets: A Periodic Density Functional Theory Study rezvan rahimi, Mohammad Solimannejad (2021)

Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet rezvan rahimi, Mohammad Solimannejad (2021)

Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights rezvan rahimi, Mohammad Solimannejad (2021)

The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study rezvan rahimi, Mohammad Solimannejad (2020)

Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster Mohammad Solimannejad, Ravinder konda, rezvan rahimi, Ajay chaudhari (2020)

Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study rezvan rahimi, Mohammad Solimannejad (2019)

Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study rezvan rahimi, Mohammad Solimannejad (2019)

Can bowl-like B30 nanostructure sense toxic cyanogen gas in air?: a theoretical study rezvan rahimi, Mohammad Solimannejad (2018)

A computational study for the B30 bowl-like nanostructure as a possible candidate for drug delivery system for amantadine Zeinab Noroozi, rezvan rahimi, Mohammad Solimannejad (2018)

Synthesis and characterization of cobalt (II), nickel (II), copper (II) and zinc (II) complexes derived from two Schiff base ligands: Spectroscopic, thermal, magnetic moment, electrochemical and antimicrobial studies MASUMEH OROJLOO, Peyman Zolgharnein, Mohammad Solimannejad, Saeid Amani Komaei (2017)

A computational study of interplay between hydride bonding and cation–π interactions: H-Mg-H···X···Y triads (X = Li+, Na+, Y = C2H2, C2H4, C6H6) as model systems Mohammad Solimannejad, Seyyedeh Marziyeh Hosseini, Abedien Zebardasti (2017)

Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study Mohammad Solimannejad, Motahareh Noormohammadbeigi (2016)

The effect of a strong cation


p interaction on a weak selenium


p interaction: A theoretical study Mahshid Saberinasab, Sadegh Salehzadeh, Mohammad Solimannejad (2016)

Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study Mohammad Solimannejad, Hamidreza Jouypazadeh, Saeedeh Kamalinahad, Motahareh Noormohammadbeigi (2016)

Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions Mohammad Solimannejad, Seyyedeh Marziyeh Hosseini, Abedien Zebardasti (2016)

Synthesis and computational studies of new metallo-phthalocyanines bearing dibenzoxanthenes and evaluation of their optical properties in solution and solid PMMA/ZnPc/Al nanocomposite lms Alireza Karimi, Zeynab Jafarzadeh, Meysam Sourinia, Akbar Zendehnam, Azam Khodadadi, Peyman Zolgharnein, Mohammad Solimannejad, Zeinab Dalirnasab (2016)

Mild and green synthesis of tetrahydrobenzopyran, pyranopyrimidinone and polyhydroquinoline derivatives and DFT study on product structurespyranopyrimidinone and polyhydroquinoline structures Mohammad Ali Bodaghifard, Mohammad Solimannejad, Sajad Asadbegi, SAMIRA DOLATABADI FARAHANI (2016)

Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study Mohammad Solimannejad, Saeedeh Kamalinahad, Ehsan Shakerzadeh (2016)

New potential energy surface and rovibrational spectra of Ar


HCl complex: An ab initio study Hamidreza Jouypazadeh, Mohammad Solimannejad, Hossein Farrokhpour (2016)

Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects MD Esrafili, Nasibeh Saeidi, Mohammad Solimannejad (2015)

Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n••ClYF3 and (LiCN)n••YF3Cl (Y= C, Si and n=1–5) complexes as a working model Mohammad Solimannejad, Masoumeh Orojloo, Saeid Amani Komaei (2015)

Tetrel bond cooperativity in open-chain (CH3CN)nand (CH3NC)nclusters (n = 2–7): An ab initio study MD Esrafili, Nafiseh Mohammadirad, Mohammad Solimannejad (2015)

Ab initio intermolecular potential energy surface of Ne···NCCN van der Waals complex: effect of the place of midbond function on the interaction Mohammad Solimannejad, Hamidreza Jouypazadeh, Hossein Farrokhpour (2015)

Effect of cooperativity in lithium bonding on the strength of hydrogen bonding: (LiCN)nHX (n 5 1–5, X 5 F, Cl) complexes as a working model Mohammad Solimannejad, Masoumeh Orojloo, Saeid Amani Komaei (2014)

Interplay Between Lithium Bonding and Halogen Bonding in F3CX•••YLi•••NCCN and F3CX•••NCCN•••LiY Complexes (X = Cl, Br; Y = CN, NC Mohammad Solimannejad, Elahe Bayatmanesh, MD Esrafili (2014)

A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions MD Esrafili, Fariba Mohammadian Sabet, Mohammad Solimannejad (2014)

Mutual interplay between π-electron interactions and simultaneous -hole interactions:a computational study Mohammad Solimannejad, Alireza Gholipour (2014)

Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC3N with HMgH and HCN (HNC) Mohammad Solimannejad, Mohaddeseh Rabbani, Amineh Ahmadi, MD Esrafili (2014)

Mutual interplay between pnicogen bond and dihydrogen bond in HMH⋯HCN⋯PH2X complexes (M = Be, Mg, Zn; X = H, F, Cl) MD Esrafili, Parvin Fatehi, Mohammad Solimannejad (2014)

Cooperative interaction between π-hole and single-electron σ-hole interactions in O2S···NCX···CH3 and O2Se···NCX···CH3 complexes (X = F, Cl, Br and I) MD Esrafili, Mahshad Vakili, Mohammad Solimannejad (2014)

A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether Mohammad Solimannejad, Zeinab Korkani, MD Esrafili (2014)

Hydrogen bond strengthening of cis–trans glyoxal dimers in electronic excited states: A theoretical study Hamidreza Poorabdollah, Reza Omidyan, Mohammad Solimannejad, Gholamhassan Azimi (2014)

Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites MD Esrafili, Mahshad Vakili, Mohammad Solimannejad (2014)

Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y = H, CN, NC and X = H, CN, NC, OH, NH2, CH3): A theoretical study MD Esrafili, Parisa Juyban, Mohammad Solimannejad (2014)

A theoretical survey on strength and characteristics of F•••F, Br•••O and Br•••Br interactions in solid phase MD Esrafili, Mohammad Solimannejad (2013)

Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects MD Esrafili, Parvin Esmaeilpour, Fariba Mohammadian Sabet, Mohammad Solimannejad (2013)

Ab initio study of ternary radical–molecule complexes between HCN(HNC) and HO(HS) species Mohammad Solimannejad, Saber Ghafari (2013)

Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study. MD Esrafili, Mohammad Solimannejad (2013)

Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds Goar Sánchez Sanz, Cristina Trujillo, Mohammad Solimannejad, Ibon Alkorta, José Elguero (2013)

Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC Mohammad Solimannejad, Saber Ghafari, MD Esrafili (2013)

A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC Mohammad Solimannejad, Nassim Nasirinia, Saeid Amani Komaei (2013)

A Study of Donor-Acceptor in the Charge Transfer Molecular Complexes of Some Thiacrown Ethers with Dihalogen Molecules by DFT Method Mohsen Oftadeh, Mitra Moghadary, Mohammad Solimannejad, Abolfazl Semnani (2013)

Investigation of the formation of acid rain based on the sulfur tetroxide (SO4(C2v)) and OH radical reaction Moein Goodarzi, Morteza Vahedpour, Mohammad Solimannejad (2012)

Cooperative and Diminutive Interplay Between Lithium and Dihydrogen Bonding in F3YLi…NCH…HMH and F3YLi…HMH…HCN Triads (Y=C, Si; M=Be, Mg) Mohammad Solimannejad (2012)

What is the mechanism of the OSO ring formation in sulfur tetroxide (SO4(C2v)) molecule? Moein Goodarzi, Morteza Vahedpour, Mohammad Solimannejad (2012)

Competition and Interplay between σ-Hole and π-Hole Interactions: A Computational Study of 1:1 and 1:2 Complexes of Nitryl Halides (O2NX) with Ammonia Mohammad Solimannejad, Vahid Ramezani, Cristina Trujillo, Ibon Alkorta ‡, Goar Sánchez Sanz ‡, José Elguero ‡ (2012)

Insight into the stability of molecular clusters from the information theory computations Mohammad Solimannejad, Siamak Noorizadeh, Mahdi Aarabi (2011)

Stabilities and properties of ozone–sulphuryl fluoride (O3–SO2F2) complexes:a computational study Mohammad Solimannejad (2011)

HNO(H2O)n (n = 1–4) clusters: a theoretical study Mohammad Solimannejad, Nassim Nasirinia, Saeid Amani Komaei (2011)

A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue Ibon Alkorta, Cristina Trujillo, José Elguero, Mohammad Solimannejad (2011)

Dihydrogen Bonding vs Metal−σ Interaction in Complexes between H2 and Metal Hydride Ibon Alkorta†, José Elguero, Mohammad Solimannejad, Sławomir J Grabowski (2011)

A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules Fernando Blanco, Ibon Alkorta, Isabel Rozas, Mohammad Solimannejad, José Elguero (2011)

An ab initio and QTAIM study of hydrogen bonded clusters of nitrosyl hydride with ammonia Mohammad Solimannejad, Farshideh Hasanvand Jamshidi, Saeid Amani Komaei (2010)

Cooperative and Diminutive Unusual Weak Bonding In F3CX···HMgH···Y and F3CX···Y···HMgH Trimers (X = Cl, Br; Y = HCN, and HNC) Mohammad Solimannejad, Masoumeh Malekani, Ibon Alkorta (2010)

A Computational Study of the Potential Energy Surface of Peroxyformic Acid Dimers Mohammad Solimannejad, Fatemeh Shahbazi, Ibon Alkorta (2010)

Competition between hydrogen and dihydrogen bonding: interaction of B2H6 with CH3OH and CHnX3−nOH derivatives Abedien Zebardasti, Ali Kakanejadifard, Akram-Alsadat Hoseini, Mohammad Solimannejad (2010)

A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions Mohammad Solimannejad, Shokofeh Massahi, Ibon Alkorta (2009)