Results 51 to 60 of about 24,331 (288)

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

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

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +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

The Role of Ultra‐Thin Buffer Layers for Achieving Ultra‐Low Dark Currents in Single‐Component Organic Photodetectors

Advanced Functional Materials, EarlyView.
Here, SubNc single‐component organic photodiodes (SC‐OPDs) are investigated, which achieve highly competitive performance metrics, including high EQE, ultra‐low JD, and high specific detectivity (D*). This study emphasizes the critical role of an organic buffer layer in studying the interface energetics and effects to achieve state‐of‐the‐art ...
Anncharlott Kusber, Ying Sun, Jakob Wolansky, Louis Conrad Winkler, Anna‐Lena Hofmann, Fred Kretschmer, Hrisheekesh Thachoth Chandran, Tianyi Zhang, Mike Hambsch, Stefan C. B. Mannsfeld, Karl Leo, Ji‐Seon Kim, Johannes Benduhn   +12 more
wiley   +1 more source

Memristor‐Driven Active‐Matrix Organic Light‐Emitting Diode for Energy Efficient and High‐Resolution Displays

Advanced Functional Materials, EarlyView.
This study demonstrates that memristors can replace conventional 2T–1C driving circuits with simplified 1T–1 m architectures by exploiting resistance switching. With ultra‐low switching voltages (< ±0.2 V) and multi‐level resistance states, the memristors precisely control the current injected into organic light‐emitting diodes (OLEDs).
Dong Hyun Kim, Nahyun Kim, Seok Hee Hong, Ho Jin Lee, Jin Suk Oh, Jae Seong Park, Tae Geun Kim   +6 more
wiley   +1 more source

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

, 2010
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 ...
Munoz Castro, Alvaro, Chavez, Ivonne, Mac Leod Carey, Desmond, Arratia Perez, Ramiro, Manuel Mariquez, Juan, Morales Verdejo, Cesar   +5 more
core   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source