Results 41 to 50 of about 24,268 (256)

Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution

International Journal of Electrochemical Science, 2014
The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen, Bai He, Yuanzhi Liu, Yue Wang, Jianfang Zhu   +4 more
doaj   +1 more source

Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.

, 2014
Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.
Altaf Hussain Pandith (625477), Nasarul Islam (625476)   +1 more
core   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Computational evaluation of triphenylimidazole-coumarin-3-carboxylic acid derivatives as potential sensitizers for dye sensitized solar cells

Discover Chemistry
Triphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman, Richard K. Adeleke, Bolatito E. Olanipekun, Olusola O. James   +3 more
doaj   +1 more source

Negative orbital (au) of the HOMO (-E_HOMO) and LUMO energies (-E_LUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (E_g) for dyes.

, 2015
Negative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes.
Wioleta Cieslik (761402), Marzena Rams-Baron (761399), Alicja Ratuszna (645767), Robert Musiol (645764), Ewelina Spaczyńska (761403), Anna Mrozek-Wilczkiewicz (645763), Piotr Bartczak (761404), Mateusz Dulski (761400), Mateusz Korzec (761401), Jaroslaw Polanski (645770)   +9 more
core   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters

E-Journal of Chemistry, 2012
Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde, Francisco Díaz-Cedillo, Elodia Garcia-Cervera   +2 more
doaj   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source

Toward the Synthetic Control of the HOMO−LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations

, 2016
Computational methods based on density functional theory have been applied to address the design of tailored HOMO−LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe−(L)−FeCp*] system, where two ferrocenyl units are linked through the ...
Cesar Morales-Verdejo (2302126), Juan Manuel Manríquez (2302123), Alvaro Muñoz-Castro (1301031), Ramiro Arratia-Pérez (1524499), Desmond Mac-Leod Carey (2302120), Ivonne Chávez (2302117)   +5 more
core   +1 more source