"DFT calculations" trang 1 - tải miễn phí từ tailieuXANH
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    266    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    33    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    5    1
DFT study of tautomerism in aklavinone

DFT study of tautomerism in aklavinone
11    185    1
DFT studies of the copper active site in AA13 polysaccharide monooxygenases

DFT studies of the copper active site in AA13 polysaccharide monooxygenases
4    7    2
Calculation of NMR and EPR Parameters Theory and Applications

Calculation of NMR and EPR Parameters Theory and Applications
602    81    1
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    106    0
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    48    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    45    0
Adsorption of 2-butanone on pristine graphene: A first-principles study

Adsorption of 2-butanone on pristine graphene: A first-principles study
9    56    0
Electronic, optical and mechanical properties of graphene/MoS2 nanocomposite

Electronic, optical and mechanical properties of graphene/MoS2 nanocomposite
12    92    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    36    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    85    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    56    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    10    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    10    2
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    8    2
Chemisorption of enrofloxacin on rutile TiO2 (110) surface: A theoretical investigation

Chemisorption of enrofloxacin on rutile TiO2 (110) surface: A theoretical investigation
8    59    0
Tuning the electronic and magnetic properties of MgO monolayer by nonmetal doping: A first-principles investigation

Tuning the electronic and magnetic properties of MgO monolayer by nonmetal doping: A first-principles investigation
21    12    2
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