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