Lithium decoration on B<sub>3</sub>O<sub>3</sub> monolayer for enhanced reversible hydrogen storage: a DFT study.
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- Journal of Nanoparticle Research, 2025, v. 27, n. 5, p. 1, doi. 10.1007/s11051-025-06330-1
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- Article
Works matching AU Solimannejad, Mohammad
Results: 57
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Electronic transport and photoelectric properties of WTe2-MoTe2 heterostructure transistor: Electronic transport and photoelectric...: A. Horri et al.
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- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-024-08034-7
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- Publication type:
- Article
3
Synthesis and computational studies of new metallo-phthalocyanines bearing dibenzoxanthenes and evaluation of their optical properties in solution and solid PMMA/ZnPc/Al nanocomposite films.
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- Turkish Journal of Chemistry, 2016, v. 40, n. 4, p. 602, doi. 10.3906/kim-1509-28
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- Publication type:
- Article
4
Cooperative interaction between π-hole and single-electron σ -hole interactions in O 2 S···NCX···CH 3 and O 2 Se···NCX···CH 3 complexes (X = F, Cl, Br and I).
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- Molecular Physics, 2014, v. 112, n. 16, p. 2078, doi. 10.1080/00268976.2014.884730
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- Article
5
Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH 2 P···NCLi···NCY as a working model (X = F, Cl; Y = H, F, Cl, CN).
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- Molecular Physics, 2014, v. 112, n. 15, p. 2058, doi. 10.1080/00268976.2014.884250
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- Publication type:
- Article
6
Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC 3 N with HMgH and HCN (HNC).
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- Molecular Physics, 2014, v. 112, n. 15, p. 2017, doi. 10.1080/00268976.2013.879496
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- Article
7
Interplay and competition between the lithium bonding and halogen bonding: R 3 C···XCN···LiCN and R 3 C···LiCN···XCN as a working model (R = H, CH 3 ; X = Cl, Br).
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- Molecular Physics, 2014, v. 112, n. 13, p. 1783, doi. 10.1080/00268976.2013.864426
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- Article
8
Cooperativity between the hydrogen bonding and halogen bonding in F3CX ··· NCH(CNH) ··· NCH(CNH) complexes (X=Cl, Br).
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- Molecular Physics, 2011, v. 109, n. 13, p. 1641, doi. 10.1080/00268976.2011.582050
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- Article
9
Nature of interactions in open-shell complexes pairing H2X with HXX, X=S,O.
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- Molecular Physics, 2009, v. 107, n. 8-12, p. 713, doi. 10.1080/00268970802397944
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- Publication type:
- Article
10
Li@B ( n = 1, 2) Nanosheet with Remarkable Electro-Optical Properties: A DFT Study.
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- Journal of Electronic Materials, 2017, v. 46, n. 7, p. 4420, doi. 10.1007/s11664-017-5433-9
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- Article
11
A study combining DFT and molecular dynamics simulations into the performance of B<sub>6</sub>N<sub>6</sub> nanosheets for CO<sub>2</sub> capture and separation.
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- Applied Physics A: Materials Science & Processing, 2024, v. 130, n. 1, p. 1, doi. 10.1007/s00339-023-07174-z
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- Publication type:
- Article
12
Increasing the cell voltage of a magnesium ion battery with B<sub>24</sub>O<sub>24</sub> anode through encapsulating halides: a DFT study.
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- Molecular Physics, 2024, v. 122, n. 4, p. 1, doi. 10.1080/00268976.2023.2252107
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- Article
13
Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study.
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- Molecular Physics, 2023, v. 121, n. 21, p. 1, doi. 10.1080/00268976.2023.2231093
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- Article
14
Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X<sub>3</sub>C···PH<sub>2</sub>Y···ClY (X=H, CH<sub>3</sub>; Y=CN, NC) complexes in two different minima configuration.
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- Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2014588
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- Article
15
Potential application of XC<sub>3</sub> (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study.
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- Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2014587
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- Publication type:
- Article
16
Hydrogen storage on pristine and Li-decorated BC<sub>6</sub>N monolayer from first-principles insights.
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- Molecular Physics, 2021, v. 119, n. 5, p. 1, doi. 10.1080/00268976.2020.1827177
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- Article
17
Can bowl-like B<sub>30</sub> nanostructure sense toxic cyanogen gas in air?: a theoretical study.
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- Molecular Physics, 2018, v. 116, n. 17, p. 2196, doi. 10.1080/00268976.2018.1467051
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18
Silicon carbide nanotubes (SiCNTs) serving for catalytic decomposition of toxic diazomethane (DAZM) gas: a DFT study.
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- Molecular Physics, 2018, v. 116, n. 3, p. 414, doi. 10.1080/00268976.2017.1396370
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- Publication type:
- Article
19
The effect of the hydrogen fluoride chain on the aromaticity of C 6 H 6 in the C 6 H 6 ···(HF) 1–4 complexes.
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- Molecular Physics, 2018, v. 116, n. 3, p. 313, doi. 10.1080/00268976.2017.1384578
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- Publication type:
- Article
20
A computational study of interplay between hydride bonding and cation–π interactions: H-Mg-H···X···Y triads (X = Li , Na , Y = C 2 H 2 , C 2 H 4 , C 6 H 6 ) as model systems.
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- Molecular Physics, 2017, v. 115, n. 7, p. 825, doi. 10.1080/00268976.2017.1288933
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- Article
21
Symmetric bifurcated halogen bonds: substituent and cooperative effects.
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- Molecular Physics, 2016, v. 114, n. 24, p. 3610, doi. 10.1080/00268976.2016.1253882
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- Article
22
Ab initio intermolecular potential energy surface of Ne···NCCN van der Waals complex: effect of the place of midbond function on the interaction.
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- Molecular Physics, 2015, v. 113, n. 21, p. 3303, doi. 10.1080/00268976.2015.1020073
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23
Ab initio intermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes.
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- Molecular Physics, 2014, v. 112, n. 22, p. 2924, doi. 10.1080/00268976.2014.918284
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- Article
24
Potential of B<sub>24</sub>O<sub>24</sub> nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05224-6
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- Publication type:
- Article
25
First-principles studies on two-dimensional B<sub>3</sub>O<sub>3</sub> adsorbent as a potential drug delivery platform for TEPA anticancer drug.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04930-x
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- Article
26
Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04869-z
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- Publication type:
- Article
27
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04418-0
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28
Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3336-6
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29
Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2850-7
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30
Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)<sub>n</sub>···ClYF<sub>3</sub> and (LiCN)<sub>n</sub>···YF<sub>3</sub>Cl (Y= C, Si and n = 1–5) complexes as a working model.
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- Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2722-1
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31
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2662-9
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32
Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2101-3
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33
Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CHCl, CHBr and CHI): a theoretical study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2102-2
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- Article
34
Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects.
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- Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5633, doi. 10.1007/s00894-013-2062-y
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35
Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects.
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- Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5625, doi. 10.1007/s00894-013-2032-4
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- Publication type:
- Article
36
Competition and interplay between the lithium bonding and hydrogen bonding: RC···HY···LiY and RC···LiY···HY triads as a working model (R=H, CH; Y=CN, NC).
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5031, doi. 10.1007/s00894-013-2006-6
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- Publication type:
- Article
37
Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3767, doi. 10.1007/s00894-013-1912-y
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- Publication type:
- Article
38
Analysis of torsional barrier height of HSNO as the simplest S-nitrosothiol.
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- Journal of Chemical Sciences, 2013, v. 125, n. 4, p. 913, doi. 10.1007/s12039-013-0432-8
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- Article
39
Tuning the electronic‐optical properties of porphyrin‐like porous C<sub>24</sub>N<sub>24</sub> fullerene with (Li<sub>3</sub>O)<sub>n = (1–5)</sub> decoration. A computational study.
- Published in:
- Applied Organometallic Chemistry, 2019, v. 33, n. 1, p. N.PAG, doi. 10.1002/aoc.4654
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- Article
40
Inverse hydrogen bonds between XeH<sub>2</sub> and hydride and fluoride derivatives of Li, Be, Na and Mg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 3/4, p. 181, doi. 10.1007/s00214-008-0462-3
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- Publication type:
- Article
41
A Novel Metal Organic Compound of Al(III): Synthesis, Crystal Structure, Spectroscopic and Theoretical Study.
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- Journal of Chemical Crystallography, 2012, v. 42, n. 12, p. 1152, doi. 10.1007/s10870-012-0369-7
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- Article
42
Stabilities and properties of ozone–sulphuryl fluoride (O 3 –SO 2 F 2 ) complexes:a computational study.
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- Molecular Simulation, 2011, v. 37, n. 13, p. 1071, doi. 10.1080/08927022.2011.551880
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- Article
43
Highly efficient H<sub>2</sub>S capture using pentagonal B<sub>2</sub>C monolayer: A periodic DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2023, v. 123, n. 20, p. 1, doi. 10.1002/qua.27196
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- Publication type:
- Article
44
Li‐decorated Al<sub>2</sub>C monolayer as a potential template for hydrogen storage: A first‐principles perspective.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26528
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- Publication type:
- Article
45
Adsorption capability and sensitivity of a pentagonal BCP nanosheet toward S-containing pollutant gases: a DFT outlook.
- Published in:
- Journal of Nanoparticle Research, 2024, v. 26, n. 9, p. 1, doi. 10.1007/s11051-024-06124-x
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- Article
46
DFT study of the adsorption properties and sensitivity of a B<sub>2</sub>N monolayer toward harmful gases.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-77659-1
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- Article
47
Cooperative and Diminutive Interplay Between Lithium and Dihydrogen Bonding in F<sub>3</sub>YLi...︁NCH...︁HMH and F<sub>3</sub>YLi...︁HMH...︁HCN Triads (Y=C, Si; M=Be, Mg).
- Published in:
- ChemPhysChem, 2012, v. 13, n. 13, p. 3158, doi. 10.1002/cphc.201200333
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- Article
48
Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in BH<sub>4</sub> (NH<sub>3</sub>)<sub>n</sub><sup>-</sup> Clusters.
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- Journal of Chemistry, 2013, p. 1, doi. 10.1155/2013/194836
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- Publication type:
- Article
49
A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether.
- Published in:
- Zeitschrift für Physikalische Chemie, 2014, v. 228, n. 1, p. 115, doi. 10.1515/zpch-2014-0437
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- Publication type:
- Article
50
Mild and green synthesis of tetrahydrobenzopyran, pyranopyrimidinone and polyhydroquinoline derivatives and DFT study on product structures.
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- Research on Chemical Intermediates, 2016, v. 42, n. 2, p. 1165, doi. 10.1007/s11164-015-2079-1
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- Publication type:
- Article