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37 ta ish

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Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation
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Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices
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Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method
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Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations
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Single Ni atom doped WS2 monolayer as sensing substrate for dissolved gases in transformer oil: A first-principles study
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Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study
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A first-principles insight into Pd-doped MoSe2 monolayer: A toxic gas scavenger
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Corrigendum to “SO2 gas adsorption on the transition metal (Pd, Ag, Au and Pt)-doped monolayer MoSe2: A first-principles study” [Chem. Phys. Lett. 733 (2019) 1–6]
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Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study
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Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si 12 C 12 nanocage towards the penicillamine drug molecule: a DFT study
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Gas sensor based on MoS2 monolayer
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A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery
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Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study
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Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
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DFT study of the electronic properties and gas sensing characteristics of the novel Ag2O modified BP/BSe van der Waals heterostructures
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Ushbu ish iqtibos qilgan ishlar

Generalized Gradient Approximation Made Simple

Special points for Brillouin-zone integrations

Self-Consistent Equations Including Exchange and Correlation Effects

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Sarlavhasiz

The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation

Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices

Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method

Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations

Single Ni atom doped WS2 monolayer as sensing substrate for dissolved gases in transformer oil: A first-principles study

Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study

A first-principles insight into Pd-doped MoSe2 monolayer: A toxic gas scavenger

Corrigendum to “SO2 gas adsorption on the transition metal (Pd, Ag, Au and Pt)-doped monolayer MoSe2: A first-principles study” [Chem. Phys. Lett. 733 (2019) 1–6]

Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study

Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si <sub>12</sub> C <sub>12</sub> nanocage towards the penicillamine drug molecule: a DFT study

Gas sensor based on MoS2 monolayer

A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery

Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study

Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites

DFT study of the electronic properties and gas sensing characteristics of the novel Ag2O modified BP/BSe van der Waals heterostructures

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