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PubPharm (20)
1
Integrating DFT and machine learning for the design and optimization of sodium alginate-based hydrogel adsorbents : Efficient removal of pollutants from wastewater
enthalten in:
Environmental research
| 2024
von
Umar, M.
|
Khan, H.
|
Hussain, S.
| +3
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2
Insight on the structural, electronic and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications
enthalten in:
Journal of molecular graphics & modelling
| 2023
von
Ali, B.
|
Siddique, S.
|
Ahmed Siddique, M.
| +5
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3
Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1H-pyrazole chalcones
enthalten in:
Journal of biomolecular structure & dynamics
| 2023
von
Mustafa, G.
|
Sabir, S.
|
Sumrra, S.
| +7
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4
Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes
enthalten in:
Molecules (Basel, Switzerland)
| 2023
von
Kosar, N.
|
Kanwal, S.
|
Hamid, M.
| +7
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5
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials
enthalten in:
Journal of molecular modeling
| 2023
von
Doust Mohammadi, M.
|
Abbas, F.
|
Arshad, M.
| +4
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6
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials
enthalten in:
Journal of molecular modeling
| 2023
von
Doust Mohammadi, M.
|
Abbas, F.
|
Arshad, M.
| +4
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7
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials
enthalten in:
Journal of molecular modeling
| 2023
von
Doust Mohammadi, M.
|
Abbas, F.
|
Arshad, M.
| +4
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8
Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration : A DFT-Based Exploration
enthalten in:
Polymers
| 2023
von
Arshad, M.
|
Shafiq, I.
|
Khalid, M.
| +6
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9
Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
enthalten in:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
| 2023
von
Muhammad Asif Iqbal, M.
|
Arshad, M.
|
Yasir Mehboob, M.
| +2
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10
Surface engineered mesoporous silica carriers for the controlled delivery of anticancer drug 5-fluorouracil : Computational approach for the drug-carrier interactions using density functional theory
enthalten in:
Frontiers in pharmacology
| 2023
von
Rehman, F.
|
Khan, A.
|
Sama, Z.
| +9
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Thema: DFT
Medienart
20
Aufsätze
17
E-Artikel
17
E-Ressourcen
3
Gedruckte Aufsätze
Zeitschriftentitel
6
Journal of molecular modeling
2
Chemistry central journal
2
Journal of fluorescence
2
Journal of molecular graphics & modelling
2
Spectrochimica acta. Part A, Molecular and biom...
1
Chemistry Central journal
1
Environmental research
1
Frontiers in pharmacology
1
Journal of biomolecular structure & dynamics
1
Molecules (Basel, Switzerland)
1
Polymers
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Thema
DFT
13
Journal Article
5
PCE
5
X-ray
4
MEP
4
NBO
3
Dipole Moment
3
FF
3
Fill Factor
3
NLO
3
Organic solar cells
3
P2F
3
Phenothiazine
3
Research Support, Non-U.S. Gov't
3
Selenium heterocyclic NFAs
3
Voc
2
Chromophore
2
Coloring Agents
2
Flurescence quantum yield
2
Fullerenes
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Erscheinungszeitraum
14
2020-
6
2010-2019
Erscheinungsjahr(e)
Von:
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Sprache
20
Englisch
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