Research graph
References from Dissociative scavenging of toxic sulfur chloride gases on Mo2C and O-terminated Mo2CO2 MXenes: A comprehensive DFT investigation. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
1990 · External reference
Unresolved reference
2003 · External reference
Unresolved reference
2001 · External reference
Unresolved reference
1996 · External reference
Heterocyclic chemistry of sulfur chlorides–fast ways to complex heterocycles
10.1002/ejoc.200500786 · 2006 · External reference
Unresolved reference
1965 · External reference
Sulfur halides, Ullmann's Encycl
2000 · External reference
Some applications of thionyl chloride in synthetic organic chemistry
10.1055/s-1981-29563 · 1981 · External reference
Syntheses of carbonyl halides of late transition elements in thionyl chloride as solvent. Carbonyl complexes of palladium (II)
10.1021/ic50218a072 · 1981 · External reference
Titration of aprotic acids in thionyl Chloride
10.1021/ac60076a012 · 1953 · External reference
Preparation and application of 2D MXene-based gas sensors: a review
10.3390/chemosensors9080225 · 2021 · External reference
2D MXenes‐Based gas sensors: progress, applications, and challenges
10.1002/smtd.202402179 · 2025 · External reference
Core–Shell structured magnetic ion-imprinted material based on thiol–ene click chemistry for efficient and selective capture of ReO4
10.1016/j.desal.2026.120188 · 2026 · External reference
Unresolved reference
External reference
Carbon dioxide adsorption of two-dimensional Mo2C MXene
10.1016/j.diamond.2022.109277 · 2022 · External reference
Gas adsorption on MoS2 monolayer from first-principles calculations
10.1016/j.cplett.2014.01.043 · 2014 · External reference
Mo 2 Ga 2 C: a new ternary nanolaminated carbide
10.1039/c5cc00980d · 2015 · External reference
Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C
10.1007/s40145-021-0531-9 · 2022 · External reference
Mo2C-MXene/CdS heterostructures as visible-light photocatalysts with an ultrahigh hydrogen production rate
10.1021/acsaem.1c02456 · 2021 · External reference
Two-dimensional molybdenum carbide (MXene) as an efficient electrocatalyst for hydrogen evolution
10.1021/acsenergylett.6b00247 · 2016 · External reference
Predicting stable phase monolayer Mo 2 C (MXene), a superconductor with chemically-tunable critical temperature
10.1039/c7tc00789b · 2017 · External reference
Thermoelectric properties of two-dimensional molybdenum-based MXenes
10.1021/acs.chemmater.7b02056 · 2017 · External reference
Structural, electronic, and gas adsorption properties of Nin (n = 1–20) atomic clusters
10.1039/d6ra01586g · 2026 · External reference
Computational insights into Li cluster–based gas sensors
10.1016/j.jmgm.2025.109128 · 2025 · External reference
A density functional theory investigation of the adsorption of CH4, CO, CO2, H2, H2O, N2, NH3, NO, and NO2 on Mg20 and Mg19Zn clusters
10.1016/j.comptc.2025.115227 · 2025 · External reference
Magnetic and electronic properties of edge-modified triangular WS2 and MoS2 quantum dots
10.3390/cryst13020251 · 2023 · External reference
Nanoporous Triangulene-Based frameworks for the separation of petroleum hydrocarbons: electronic, magnetic, optical, and adsorption properties
10.1021/acsanm.3c02689 · 2023 · External reference
Two-Dimensional ZnS quantum dots for gas sensors: electronic and adsorption properties
2023 · External reference
Unresolved reference
2016 · External reference
Edge functionalization of finite graphene nanoribbon superlattices
10.1016/j.spmi.2019.03.008 · 2019 · External reference
Tailoring TiO2 finite nanotubes: Doping-induced modulation of electronic, optical, and hydrogen storage properties
10.1016/j.fuel.2023.130334 · 2024 · External reference
In silico investigation of doped AlN nanotubes for artemether detection and adsorption: insights into electronic and non-covalent interaction mechanisms
2025 · External reference
DFT-GIAO 19F NMR chemical shift prediction using B3LYP/pcSseg-3: application to augment structure elucidation of drug-like organic molecules
10.1021/acs.joc.5c00656 · 2025 · External reference
Quantum and molecular modelling of abrocitinib as a potential disruptor of cell polarity in colorectal cancer
10.1038/s41598-025-23373-5 · 2025 · External reference
Interfacial inhibition of mild steel corrosion by Abemaciclib and Abrocitinib in acidic media: insights from density functional theory and molecular dynamics simulations
10.1002/slct.202503502 · 2025 · External reference
High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies
10.1007/s00894-020-04404-6 · 2020 · External reference
Electronic properties of triangle molybdenum disulfide (Mos2) clusters with different sizes and edges
10.3390/molecules26041157 · 2021 · External reference
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory
10.1016/j.comptc.2021.113391 · 2021 · External reference
Theoretical study of the interaction of trimethylamine with aluminium nitride nanotube and gallium-doped aluminium nitride nanotube
10.1007/s12034-022-02870-7 · 2023 · External reference
Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages
10.1016/j.comptc.2021.113544 · 2022 · External reference
Multiwfn: a multifunctional wavefunction analyzer
10.1002/jcc.22885 · 2012 · External reference
Time-dependent density functional response theory for molecules
1995 · External reference
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin− bacteriochlorin and bacteriochlorophyll− spheroidene complexes
10.1021/ja039556n · 2004 · External reference
Benchmarking the performance of time-dependent density functional theory methods on biochromophores
10.1021/acs.jctc.9b00823 · 2019 · External reference
Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds
10.1002/slct.202202535 · 2022 · External reference
Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets
2023 · External reference
Adsorption of proteinogenic amino acid on Al- and C-doped boron nitride nanotube (BNNT)
10.1002/vjch.202200197 · 2023 · External reference
Exploring the drug delivery capabilities of Nb2C MXene functionalized with oxygen and fluorine: a DFT study
10.1016/j.jmgm.2024.108937 · 2025 · External reference
Radiolytic evaluation of select sulfur chlorides (S2Cl2 and SOCl2) for advanced low temperature chlorination of zirconium-based used nuclear fuel cladding
10.1016/j.radphyschem.2022.110732 · 2023 · External reference
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study
10.1007/s00214-020-02672-2 · 2020 · External reference
The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: a PBC-DFT, NBO, and QTAIM study
10.1016/j.comptc.2018.10.001 · 2018 · External reference
Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules
10.1016/j.colsurfa.2024.134641 · 2024 · External reference
Li-doped C20 nanocage and its derivatives for gas sensing application: a density functional theory study
10.1016/j.talo.2025.100408 · 2025 · External reference
Adsorption of SO2 molecule on pristine, N, Ga-Doped and-Ga-N-Co-Doped graphene: a DFT study
10.3390/computation11120235 · 2023 · External reference
A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene
10.1016/j.diamond.2022.109103 · 2022 · External reference
Unresolved reference
2022 · External reference
Efficient visible-light photocatalysis of 2D-MXene nanohybrids with Gd3+-and Sn4+-codoped bismuth ferrite
10.1021/acsomega.8b01951 · 2018 · External reference
Strain-tunable electronic and optical absorption in the MXenes nanolayers: a DFT approach
10.1016/j.jssc.2024.124975 · 2024 · External reference
Computational studies on the structural, electronic, and optical properties of Ti2CO2 MXene using the (DFT+ U) method
2025 · External reference
