"DFT calculations" trang 1 - tải miễn phí từ tailieunhanh
TD-DFT calculations and MCD spectroscopy of porphyrin and phthalocyanine analogues: rational design of photosensitizers for PDT and NIR region sensor applications

TD-DFT calculations and MCD spectroscopy of porphyrin and phthalocyanine analogues: rational design of photosensitizers for PDT and NIR region sensor applications
14    33    1
Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon

Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon
9    40    1
Molecular structure and ammonia gas adsorption capacity of a Cu (II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations

Molecular structure and ammonia gas adsorption capacity of a Cu (II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
12    14    1
Slab models of rutile TiO2 (110) surface: DFT and DFT+U calculations

Slab models of rutile TiO2 (110) surface: DFT and DFT+U calculations
8    10    1
DFT study of tautomerism in aklavinone

DFT study of tautomerism in aklavinone
11    27    1
DFT studies of the copper active site in AA13 polysaccharide monooxygenases

DFT studies of the copper active site in AA13 polysaccharide monooxygenases
4    15    1
Calculation of NMR and EPR Parameters Theory and Applications

Calculation of NMR and EPR Parameters Theory and Applications
602    72    0
Structure and chemical bond of carbodiylide complexes [W(CO)5{C(ECp*)2}] (E = B to Tl): DFT calculations

Structure and chemical bond of carbodiylide complexes [W(CO)5{C(ECp*)2}] (E = B to Tl): DFT calculations
8    88    0
Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s
14    73    1
Crystal structure, DFT calculations and evaluation of 2‑(2‑(3,4‑dimethoxyphenyl) ethyl)isoindoline‑1,3‑dione as AChE inhibitor

Crystal structure, DFT calculations and evaluation of 2‑(2‑(3,4‑dimethoxyphenyl) ethyl)isoindoline‑1,3‑dione as AChE inhibitor
9    79    0
Adsorption of 2-butanone on pristine graphene: A first-principles study

Adsorption of 2-butanone on pristine graphene: A first-principles study
9    47    1
Electronic, optical and mechanical properties of graphene/MoS2 nanocomposite

Electronic, optical and mechanical properties of graphene/MoS2 nanocomposite
12    34    2
First principles study on electronic and optical properties of quinary copper-based sulfides and selenides Cu2HgGe(S1-xSex)4

First principles study on electronic and optical properties of quinary copper-based sulfides and selenides Cu2HgGe(S1-xSex)4
9    54    1
Experimental and theoretical studies of carbazole-based Schiff base as a fluorescent Fe3+ probe

Experimental and theoretical studies of carbazole-based Schiff base as a fluorescent Fe3+ probe
18    63    1
Fluorescent sensing platform for low-cost detection of Cu2+ by coumarin derivative: DFT calculation and practical application in herbal and black tea samples

Fluorescent sensing platform for low-cost detection of Cu2+ by coumarin derivative: DFT calculation and practical application in herbal and black tea samples
25    30    1
129Xe NMR analysis of pore structures and adsorption phenomena in rare-earth element phosphates

129Xe NMR analysis of pore structures and adsorption phenomena in rare-earth element phosphates
8    11    1
Germanene as potential material for sensor of toxic gases CO2, SO2, and CH4: A DFT study

Germanene as potential material for sensor of toxic gases CO2, SO2, and CH4: A DFT study
12    13    1
Thermal versus photochemical tautomerization of cytosine and guanine: a BLYP computational study along the IRC curves

Thermal versus photochemical tautomerization of cytosine and guanine: a BLYP computational study along the IRC curves
9    16    1
Theoretical computational of electronic and transport properties and optical conductivity of monolayer NiS2 under mechanical strain

Theoretical computational of electronic and transport properties and optical conductivity of monolayer NiS2 under mechanical strain
8    12    1
First-principles study of electronic and optical properties and photocatalytic performance of MS monolayer under strain

First-principles study of electronic and optical properties and photocatalytic performance of MS monolayer under strain
8    11    1