محمد سلیمان نژاد

صفحه نخست /محمد سلیمان نژاد
محمد سلیمان نژاد
نام و نام خانوادگی محمد سلیمان نژاد
شغل عضو هیئت‌علمی دانشگاه اراک
تحصیلات دکترای تخصصی / شیمی
وبسایت مشاهده
پست الکترونیک
 عنوانمجله
1 Increasing the cell voltage of a magnesium ion battery with B24O24 anode through encapsulating halides: a DFT study Molecular Physics
2 A novel pentagonal BCN monolayer for sensing and drug delivery of nitrosourea and hydroxyurea anticancer drugs: A DFT outlook Materials Science in Semiconductor Processing
3 A study combining DFT and molecular dynamics simulations into the performance of B6N6 nanosheets for CO2 capture and separatio Applied Physics A
4 Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study Molecular Physics
5 H i g h l y e f f i c i e n t H2S capture using pentagonal B2C monolayer: A periodic DFT study International Journal of Quantum Chemistry
6 Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations Chemical Physics
7 In silico study of B3O3 nanosheet as a disposable platform for sensing and delivery of carmustine anticancer drug Journal of Drug Delivery Science and Technology
8 A DFT study of COF-1 covalent organic framework as a disposable platform for rechargeable lithium-ion battery anodes Physica B: Condensed Matter
9 A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster structural chemistry
10 A periodic DFT study on superior adsorption of an azo dye over B3O3 monolayer Colloid & Nanoscience Journal
11 Sensing behavior of porous B6N6 boron nitride covalent organic framework toward cathinone drugs: A DFT study Inorganic Chemistry Communications
12 The Porous B6N6 Boron Nitride Covalent Organic Framework as a Potential Platform for Sensing and Delivering Lomustine Anticancer Drug: A First‑Principles Study Journal of Inorganic and Organometallic Polymers and Materials
13 Potential of B24N24 nanocluster for sensing and delivering aloe-emodin anticancer drug: A DFT study Journal of Molecular Structure
14 پHigh sensitivity of 2D covalent triazine framework for recognition of NO, NO2, and HO2 radicals: A periodic DFT study Chemical Physics Letters
15 Two-dimensional covalent triazine frameworks as a superior nanocarrier for drug delivery of thioguanine anti-cancer drugs: A periodic DFT study NEW JOURNAL OF CHEMISTRY
16 Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study Journal of Molecular Modeling
17 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 MOLECULAR PHYSICS
18 Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study SURFACES AND INTERFACES
19 Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study MOLECULAR PHYSICS
20 B3O3 monolayer with dual application in sensing of COVID-19 biomarkers and drug delivery for treatment purposes: A periodic DFT study Journal of Molecular Liquids
21 First‑principles studies on two‑dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug Journal of Molecular Modeling
22 B3O3 monolayer: an emerging 2D material for CO2 capture NEW JOURNAL OF CHEMISTRY
23 Sensing ability of 2D Al2C monolayer toward toxic pnictogen hydrides: A first-principles perspective Sensors and Actuators A: Physical
24 Gas-sensing performance of BC3 nanotubes for detecting poisonous cyanogen gas: a periodic DFT approach NEW JOURNAL OF CHEMISTRY
25 High-Performance Hydrogen Storage Properties of Li-Decorated B2N2 Nanosheets: A Periodic Density Functional Theory Study Energy and Fuels
26 High-Performance Hydrogen Storage Properties of Li-Decorated 2 B2N2 Nanosheets: A Periodic Density Functional Theory Study Energy and Fuels
27 Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet NEW JOURNAL OF CHEMISTRY
28 Pristine B3CN4 monolayer for hydrogen storage: A first-principles approach Physics Letters A
29 Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights MOLECULAR PHYSICS
30 Li-decorated Al2C monolayer as a potential template for hydrogen storage: A first-principles perspective International Journal of Quantum Chemistry
31 First-principles survey on the pristine BC2N monolayer as a promising vehicle for delivery of β-lapachone anticancer drug Journal of Molecular Liquids
32 Toxic volatile organic compounds sensing by Al2C monolayer: A first-principles outlook Journal of Hazardous Materials
33 Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster Structural Chemistry
34 Toxic volatile organic compounds sensing by Al2C monolayer: A first-principles outlook Journal of Hazardous Materials
35 First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer International Journal of Hydrogen Energy
36 BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug: A first-principles perception Applied Surface Science
37 The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study Journal of Molecular Modeling
38 BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug: A first-principles perception Applied Surface Science
39 Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study Structural Chemistry
40 Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study Structural Chemistry
41 Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study Structural Chemistry
42 Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study Structural Chemistry
43 Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study Structural Chemistry
44 Functionalization of BC3 nanotubes with substituted pyridine: A DFT study Materials Research Express
45 Tuning the electronic‐optical properties of porphyrin‐like porous C24N24 fullerene with (Li3O)n = (1–5) decoration. A computational study Applied Organometallic Chemistry
46 Can bowl-like B30 nanostructure sense toxic cyanogen gas in air?: a theoretical study MOLECULAR PHYSICS
47 Adsorption of rare gases on the C20 nanocage: A theoretical investigation Materials Research Express
48 A computational study for the B30 bowl-like nanostructure as a possible candidate for drug delivery system for amantadine Computational and Theoretical Chemistry
49 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 Inorganica Chimica Acta
50 Sensing performance of Cu-decorated Si 12 C 12 nanocage towards toxic cyanogen gas: a DFT study Materials Research Express
51 Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes Journal of Molecular Modeling
52 Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study Journal of the Iranian Chemical Society
53 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 MOLECULAR PHYSICS
54 Symmetric bifurcated halogen bonds: substituent and cooperative effects MOLECULAR PHYSICS
55 Selective detection of toxic cyanogen gas in the presence of O2, andH2O molecules using a AlN nanocluster Physics Letters A
56 Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) Physical Chemistry Research
57 Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study Physical Chemistry Research
58 Sensing of ozone (O3) molecule via pristine singe-walled aluminum nitride nanotube: A DFT study Superlattices and Microstructures
59 The effect of a strong cation  p interaction on a weak selenium  p interaction: A theoretical study Computational and Theoretical Chemistry
60 Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions Physical Chemistry Research
61 A Theoretical Study of Nonlinear Optical Features of Alumina Nanostructures with the Groups III and VI Dopants Physical Chemistry Research
62 Microsolvation of CHþ in helium: An ab initio study Journal of Theoretical and Computational Chemistry
63 Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study Physical Chemistry Research
64 New potential energy surface and rovibrational spectra of Ar  HCl complex: An ab initio study Computational and Theoretical Chemistry
65 HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study Physical Chemistry Research
66 Mild and green synthesis of tetrahydrobenzopyran, pyranopyrimidinone and polyhydroquinoline derivatives and DFT study on product structures Research on Chemical Intermediates
67 Cooperativity in bifurcated lithium-bonded complexes: A DFT study Chemical Physics Letters
68 Single-electron aerogen bonds: Do they exist? Chemical Physics Letters
69 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 Turkish Journal of Chemistry
70 Mild and green synthesis of tetrahydrobenzopyran, pyranopyrimidinone and polyhydroquinoline derivatives and DFT study on product structurespyranopyrimidinone and polyhydroquinoline structures Research on Chemical Intermediates
71 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 Journal of Molecular Modeling
72 Effect of cooperativity in lithium bonding on the strength of hydrogen bonding: (LiCN)n___HX (n 5 1–5, X 5 F, Cl) complexes as a working model Structural Chemistry
73 Interplay between hydrogen bond and single-electron tetrel bond: H3C...COX2...HY and H3C...CSX2...HY (X = F, Cl; Y = CN, NC) complexes Computational and Theoretical Chemistry
74 Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects Journal of Molecular Modeling
75 Mutual influence between anion– and pnicogen bond interactions:The enhancement of P· · ·N and P· · ·O interactions by an anion– bond Journal of Molecular Graphics and Modelling
76 Tetrel bond cooperativity in open-chain (CH3CN)nand (CH3NC)nclusters (n = 2–7): An ab initio study Chemical Physics Letters
77 Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds Journal of Molecular Modeling
78 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 Structural Chemistry
79 Ab initio intermolecular potential energy surface of Ne···NCCN van der Waals complex: effect of the place of midbond function on the interaction MOLECULAR PHYSICS
80 Mutual interplay between π-electron interactions and simultaneous -hole interactions:a computational study Physical Chemistry Research
81 Existence and characterization of HOO-HOOOH radical-molecule complexes: A computational study Journal of molecular structure: Theochem
82 A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions Chemical Physics
83 Stabilities and properties of ozone–nitrosyl hydride (O3–HNO) complexes: A computational study Chemical Physics Letters
84 Dihydrogen Bonding vs Metal−σ Interaction in Complexes between H2 and Metal Hydride J. Phys. Chem. A
85 SH···N and SH···P blue-shifting H-bonds and N···P interactions in complexes pairing HSN with amines and phosphines the journal of Chemical Physics
86 A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules Physical Chemistry Chemical Physics
87 Hydrogen-bonded clusters of hydroperoxyl radical with ammonia: a theoretical study Structural Chemistry
88 Competition between Hydrogen and Dihydrogen Bonding: Interaction of B2H6 with HF and LiH Bulletin of the Chemical Society of Japan
89 Cooperative and Diminutive Unusual Weak Bonding In F3CX···HMgH···Y and F3CX···Y···HMgH Trimers (X = Cl, Br; Y = HCN, and HNC) The Journal of Physical Chemistry A
90 Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO Journal of molecular structure: Theochem
91 Competition between hydrogen and dihydrogen bonding: interaction of B2H6 with CH3OH and CHnX3−nOH derivatives Dalton Transactions
92 Anticooperativity in dihydrogen bonded clusters of ammonia and Journal of molecular structure: Theochem
93 A Computational Study of the Potential Energy Surface of Peroxyformic Acid Dimers The Journal of Physical Chemistry A
94 Theoretical study of the halogen−hydride complexes between XeH2 and carbon halogenated derivatives Journal of molecular structure: Theochem
95 An ab initio and QTAIM study of hydrogen bonded clusters of nitrosyl hydride with ammonia Journal of molecular structure: Theochem
96 Cooperativity between the hydrogen bonding and halogen bonding in F3CX ··· NCH(CNH) ··· NCH(CNH) complexes (X=Cl, Br) MOLECULAR PHYSICS
97 Insight into the stability of molecular clusters from the information theory computations Computational and Theoretical Chemistry
98 Glyoxal oligomers: A computational study International Journal of Quantum Chemistry
99 Stabilities and properties of ozone–sulphuryl fluoride (O3–SO2F2) complexes:a computational study Molecular Simulation
100 HNO(H2O)n (n = 1–4) clusters: a theoretical study Structural Chemistry
101 Unconventional H-bonds: SH···N interaction International Journal of Quantum Chemistry
102 A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue Computational and Theoretical Chemistry
103 What is the mechanism of the OSO ring formation in sulfur tetroxide (SO4(C2v)) molecule? Chemical Physics Letters
104 A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride Structural Chemistry
105 Cooperative and diminutive interplay between the hydrogen bonding and halogen bonding in ternary complexes of HCCX (X = Cl, Br) with HCN and HNC Computational and Theoretical Chemistry
106 Theoretical study of molecular interactions of phosphorus ylide with HF, HCN, and HN3 Structural Chemistry
107 Investigation of the formation of acid rain based on the sulfur tetroxide (SO4(C2v)) and OH radical reaction Structural Chemistry
108 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 J. Phys. Chem. A
109 Computational study on the reaction mechanism of the gas-phase atom-negative ion of S + NO2−: comparative study of mechanism with S + O3 reaction as isoelectronic and isostructure systems Structural Chemistry
110 Cooperative and Diminutive Interplay Between Lithium and Dihydrogen Bonding in F3YLi…NCH…HMH and F3YLi…HMH…HCN Triads (Y=C, Si; M=Be, Mg) ChemPhysChem
111 Interplay Between Lithium Bonding and Halogen Bonding in F3CX•••YLi•••NCCN and F3CX•••NCCN•••LiY Complexes (X = Cl, Br; Y = CN, NC Physical Chemistry Research
112 Cooperative effects in pnicogen bonding: (PH2F)2–7 and (PH2Cl)2–7clusters Chemical Physics Letters
113 Single Electron Pnicogen Bonded Complexes J Phys Chem A
114 A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether Zeitschrift für Physikalische Chemie
115 Interplay and competition between the lithium bonding and halogen bonding: R3C···XCN···LiCN and R3C···LiCN···XCN as a working model (R = H, CH3; X = Cl, Br) MOLECULAR PHYSICS
116 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) MOLECULAR PHYSICS
117 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 Computational and Theoretical Chemistry
118 Mutual influence between conventional and unconventional lithium bonds Journal of Molecular Graphics and Modelling
119 Hydrogen Abstraction Reaction of Hydroxyl Radical with 1,1-Dibromoethane and 1,2-Dibromoethane Studied by Using Semi-Classical Transition State Theory Physical Chemistry Research
120 Mutual interplay between pnicogen bond and dihydrogen bond in HMH⋯HCN⋯PH2X complexes (M = Be, Mg, Zn; X = H, F, Cl) Computational and Theoretical Chemistry
121 Substituent effects on cooperativity between lithium bonds International Journal of Quantum Chemistry
122 Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites Journal of Molecular Modeling
123 Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study Journal of Molecular Modeling
124 Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P···NCLi···NCY as a working model (X = F, Cl; Y = H, F, Cl, CN) MOLECULAR PHYSICS
125 Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC3N with HMgH and HCN (HNC) MOLECULAR PHYSICS
126 Hydrogen bond strengthening of cis–trans glyoxal dimers in electronic excited states: A theoretical study Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
127 On the strength and nature of intermolecular X···O interactions in CF2ClBr−O3 complexes (X = F, Cl, Br): an ab initio investigation Canadian Journal of Chemistry
128 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 Structural Chemistry
129 DFT study of dimers of dimethyl sulfoxide in gas phase Iranian Chemical Communication
130 Cooperative effects in cyclic LiCN and HCN clusters: A comparative study Computational and Theoretical Chemistry
131 Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects Chemical Physics Letters
132 A theoretical survey on strength and characteristics of F•••F, Br•••O and Br•••Br interactions in solid phase Physical Chemistry Research
133 Revealing substituent effects on the concerted interaction of pnicogen, chalcogen, and halogen bonds in substituted s-triazine ring Structural Chemistry
134 Ab initio study of ternary radical–molecule complexes between HCN(HNC) and HO(HS) species Structural Chemistry
135 Competition and interplay between the lithium bonding and hydrogen bonding: R3C···HY···LiY and R3C···LiY···HY triads as a working model (R=H, CH3; Y=CN, NC) Journal of Molecular Modeling
136 Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters Journal of Chemistry
137 A Study of Donor-Acceptor in the Charge Transfer Molecular Complexes of Some Thiacrown Ethers with Dihalogen Molecules by DFT Method Acta Chimica Slovenica
138 Substituent Effects on the Cooperativity of Halogen Bonding J. Phys. Chem. A
139 Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds Physical Chemistry Chemical Physics
140 Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC Chemical Physics Letters
141 Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study Computational and Theoretical Chemistry
142 A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC Structural Chemistry
143 Analysis of torsional barrier height of HSNO as the simplest S-nitrosothiol Journal of Chemical Sciences
144 Ab initio study of water clustering in the presence of a methyl radical Structural Chemistry
145 Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study. Journal of Molecular Modeling