"the density functional theory" trang 6 - tải miễn phí từ tailieunhanh
A molecular docking study of natural acridones isolated from the root of Paramignya trimera

A molecular docking study of natural acridones isolated from the root of Paramignya trimera
7    10    1
Geometries, electronic structures, and energetic parameters of the first-row transition metal doped aluminum clusters Al16M

Geometries, electronic structures, and energetic parameters of the first-row transition metal doped aluminum clusters Al16M
14    19    1
The adsorption of toxic gas molecules (CO, CO2, NO2) on silicene, germanene and stanene: A first principles study

The adsorption of toxic gas molecules (CO, CO2, NO2) on silicene, germanene and stanene: A first principles study
15    6    1
Ability of a hydrogen atom to be adsorbed on the 2D silicon carbide

Ability of a hydrogen atom to be adsorbed on the 2D silicon carbide
8    12    1
Ebook Non-linear optical response in atoms, molecules and clusters: An explicit time dependent density functional approach

Ebook Non-linear optical response in atoms, molecules and clusters: An explicit time dependent density functional approach
74    15    1
Ebook π-stacked polymers and molecules: Theory, synthesis, and properties

Ebook π-stacked polymers and molecules: Theory, synthesis, and properties
280    17    1
Ebook On-surface synthesis: Proceedings of the International Workshop On-surface synthesis, École des Houches, Les Houches 25–30 May 2014

Ebook On-surface synthesis: Proceedings of the International Workshop On-surface synthesis, École des Houches, Les Houches 25–30 May 2014
287    1    1
Ebook On-surface synthesis: Proceedings of the International Workshop On-surface synthesis, École des Houches, Les Houches 25–30 May 2014

Ebook On-surface synthesis: Proceedings of the International Workshop On-surface synthesis, École des Houches, Les Houches 25–30 May 2014
287    1    1
Ebook Concepts, methods and applications of quantum systems in chemistry and physics: Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)

Ebook Concepts, methods and applications of quantum systems in chemistry and physics: Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)
406    1    1
Ebook Concepts, methods and applications of quantum systems in chemistry and physics: Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)

Ebook Concepts, methods and applications of quantum systems in chemistry and physics: Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)
406    1    1
Unveiling geometric and electronic structures of NbSi4 −/0 clusters and electron detachments of the anionic cluster: A quantum chemical investigation

Unveiling geometric and electronic structures of NbSi4 −/0 clusters and electron detachments of the anionic cluster: A quantum chemical investigation
8    7    1
H2 adsorption isotherms of Mg-MOF-74 isoreticulars: An integrated approach utilizing a thermochemical model and density functional theory

H2 adsorption isotherms of Mg-MOF-74 isoreticulars: An integrated approach utilizing a thermochemical model and density functional theory
13    7    1
Electronic and optical properties of metal decorated graphitic carbon nitride M/g-C3N4 (M = K, Ca, Ga, Ni, Cu): A theoretical study

Electronic and optical properties of metal decorated graphitic carbon nitride M/g-C3N4 (M = K, Ca, Ga, Ni, Cu): A theoretical study
8    8    1
A TD-DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2-hydroxybenzilidene1,3-diamines derivatives

A TD-DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2-hydroxybenzilidene1,3-diamines derivatives
9    9    1
Identification of potential oligo-1,6-glucosidase inhibitors in Distichochlamys citrea M.F. Newman essential oil

Identification of potential oligo-1,6-glucosidase inhibitors in Distichochlamys citrea M.F. Newman essential oil
20    10    1
Atomic-level insights into single Pt atom catalysts on CeO2 support

Atomic-level insights into single Pt atom catalysts on CeO2 support
6    15    1
Adsorption of proteinogenic amino acid on Al- and C-doped boron nitride nanotube (BNNT)

Adsorption of proteinogenic amino acid on Al- and C-doped boron nitride nanotube (BNNT)
14    10    1
Density functional theory calculations for formation energies and structural characteristics of La or Gd doped Bi2WO6 systems

Density functional theory calculations for formation energies and structural characteristics of La or Gd doped Bi2WO6 systems
6    79    0
Density functional study of the structure and water adsorption activity of an Al30O30 star-shaped alumina nanocage

Density functional study of the structure and water adsorption activity of an Al30O30 star-shaped alumina nanocage
11    51    3