scholarly journals Structural and Spectral (IR, NMR and UV/Visible) Properties of Newly Designed Boronic Acid Derivatives Containing DO3A Sensitive to Uranyl Ion: A DFT and TD-DFT Study

2017 ◽  
Vol 05 (04) ◽  
pp. 145-158
Author(s):  
Kübra Sarikavak ◽  
Fatma Sevin
Keyword(s):  
Boronic Acid ◽  
Uranyl Ion ◽  
Dft Study ◽  
Td Dft ◽  
Uv Visible ◽  
Boronic Acid Derivatives

scholarly journals Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study

2016 ◽  
Vol 04 (04) ◽  
pp. 119-136 ◽  
Author(s):  
Ludovid Ngouo Nogheu ◽  
Julius Numbonui Ghogomu ◽  
Desire Bikele Mama ◽  
Nyiang Kennet Nkungli ◽  
Elie Younang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Thermodynamic Properties ◽  
Dft Study ◽  
Chloride Complexes ◽  
Td Dft ◽  
Uv Visible

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft

Synthesis of Sugar–Boronic Acid Derivatives: A Class of Potential Agents for Boron Neutron Capture Therapy

2017 ◽  
Vol 19 (7) ◽  
pp. 1678-1681 ◽  
Author(s):  
Daniela Imperio ◽  
Erika Del Grosso ◽  
Silvia Fallarini ◽  
Grazia Lombardi ◽  
Luigi Panza
Keyword(s):  
Boron Neutron Capture Therapy ◽  
Neutron Capture ◽  
Boronic Acid ◽  
Neutron Capture Therapy ◽  
Boron Neutron Capture ◽  
Boronic Acid Derivatives
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