Results 61 to 70 of about 1,676,724 (246)

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

Ground‐State Charge‐Transfer Doping in Donor–Acceptor Semiconducting Polymers

Advanced Functional Materials, EarlyView.
This work demonstrates controlled ground‐state charge‐transfer complex formation (GS‐CTC) and doping in a series of diketopyrrolopyrrole‐based donor–acceptor semiconducting polymers paired with a π‐conjugated penta‐t‐butylpentacyanopentabenzo[25]annulene “cyanostar” macrocycle. Complementary experimental techniques show how subtle molecular, electronic,
Tanner L. Smith, Akshay N. Shah, Tanya A. Balandin, Michel De Keersmaecker, Paramasivam Mahalingam, Debapriya Gupta, Siqi Yu, Eui Hyun Suh, Pushkar Dalal, Erin L. Ratcliff, Scott P. O. Danielsen, Tse Nga Ng, Amar H. Flood, Jason D. Azoulay   +13 more
wiley   +1 more source

Structure‐Guided Balancing of Ambipolar Transport Enables Symmetric Switching in Heterojunction Bilayer Organic Transistor Inverters

Advanced Functional Materials, EarlyView.
Balancing the spatially separated p‐ and n‐type transport pathways in heterojunction‐bilayer OTFTs enables symmetric inverter switching (VM ≈ 0.5VDD), whereas discrete integration of unipolar OTFTs gives polarity‐dependent and resistive responses. ABSTRACT High inverter performance in ambipolar organic electronics requires balanced channel strengths ...
Sohyun Choi, Young Yong Kim, Ji Ho Youk, Hoichang Yang   +3 more
wiley   +1 more source

Photoinduced Charge Separation in Single‐Component Squaraine Films: The Key Role of Electrostatic Disorder

Advanced Functional Materials, EarlyView.
ABSTRACT Neat films of organic dyes are an interesting technological platform for solar cells and photodetectors. Recently, the conventional biphasic bulk‐heterojunction paradigm for photoinduced charge separation was challenged by the observation that charge carriers can be photogenerated in single‐component materials. A comprehensive experimental and
Davide Giavazzi, João Pedro Ferreira Assunção, Michael Bauer, Matthias Diethelm, Wei‐Hsu Hu, Mohammad Jafarpour, Roland Widmer, Antonia Neels, Dimitrios Sapalidis, Bruno F. B. Silva, Roland Hany, Frank Nüesch, Anna Painelli   +12 more
wiley   +1 more source

Computational study of the energy gap of benzenoid hydrocarbons through topological descriptors [PDF]

, 2023
LAUREA MAGISTRALELa comprensione del legame tra le caratteristiche topologiche e le proprietà elettroniche dei materiali è di primaria importanza. In questa Tesi, l’analisi è focalizzata sul gap HOMO-LUMO di idrocarburi benzenoidi aromatici, che sono ...
D'Ausilio, Noemi Carol
core  

Photoinduced Interfacial Electronic Modulation in Fe2O3‐BiVO4 Heterostructures for Enhanced Photo‐Assisted Zn‐Air Batteries

Advanced Functional Materials, EarlyView.
Light irradiation activates the Fe2O3‐BiVO4 heterostructure, enabling efficient solar‐electrochemical coupling in zinc‐air batteries. The built‐in electric field drives directional charge separation, guiding photoelectrons toward oxygen reduction sites and accumulating holes for oxygen evolution, thereby reducing polarization and enhancing discharge ...
Yili Liu, Zhenjiang Du, Enming Liu, Hongzhou Dong, Jianguang Feng, Beili Pang, Lifeng Dong, Liyan Yu   +7 more
wiley   +1 more source

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

AIP Advances
This study investigated the adsorption characteristics of toxic gases such as CO, H2S, SO2, NH3, and NOx (x = 1,2) on Mg-MOF-74 using the framework of density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the programs.
Dipak Adhikari, Ravi Karki, Kapil Adhikari, Nurapati Pantha   +3 more
doaj   +1 more source

IR spectroscopic study, HOMO-LUMO, NBO analysis, and some calculations on H2O, H2S, H2Se and H2Te by density functional method [PDF]

شیمی کاربردی روز, 2013
In this investigation, IR spectroscopy, HOMO-LUMO analysis, NBO analysis, polarity determination, bond length, bond angle, natural charge of atoms, hardness, Softness, electrophilicity index and chemical potential from H2O to H2Te are calculated.
Leile Rahimi ahar, Zohreh Rahimi ahar, Lida Asadi   +2 more
doaj   +1 more source

Polymer Side‐Chain Electronic Effects Regulating Solvation Sheath for Low‐Temperature and High‐Voltage Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
This work reveals the influence of polymer side‐chain electronic effects on the Li+ solvation sheath in gel polymer electrolytes. Electron‐donating side chains induce the strong Li+ coordination and FDMA‐dominated solvation, impeding Li+ desolvation, whereas electron‐withdrawing side chains weaken Li+ coordination, facilitating anion‐rich solvation and
Xianbin Wu, Zhenxiang Zhu, Haotian Yang, Dayao Zhang, Zhen Geng, Cunman Zhang, Mingzhe Xue, Jian Wang   +7 more
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