Results 71 to 80 of about 515,767 (328)

Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems [PDF]

, 2016
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ...
Bagheri, Behnaz, Baumeier, Björn, Karttunen, Mikko   +2 more
core   +4 more sources

In‐Situ Growth of 2D MOFs as a Molecular Sieving Layer on SnS2 Nanoflakes for Realizing Ultraselective H2S Detection

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
The ultraselective H2S detection of the ZIF‐L/SnS2 heterostructure is demonstrated. The introduction of 2‐dimensional (2D) breathable ZIF‐L results in a substantial increase in H2S selectivity attributable to the molecular sieving effect, which impedes the permeation of gases with large kinetic diameters and high polarity.
Soo Min Lee, Yeong Jae Kim, Seon Ju Park, Woo Seok Cheon, Jaehyun Kim, Gi Baek Nam, Youngeun Kim, Ho Won Jang   +7 more
wiley   +1 more source

New π-Conjugated Materials Based on Furylenevinylene Candidate for Organic Solar Cells Application: A DFT Study

Orbital: The Electronic Journal of Chemistry, 2015
The specific properties of organic-conjugated molecules and polymers are of great importance since they have become the most promising materials for the optoelectronic device technology such as solar cells.
El Alamy Aziz, Amina Amine, Mohamed Bouachrine   +2 more
doaj   +1 more source

Evidence of Long‐Range Dzyaloshinskii–Moriya Interaction at Ferrimagnetic Insulator/Nonmagnetic Metal Interfaces

Advanced Functional Materials, EarlyView.
This study demonstrates that in sputter‐deposited Tb3Fe5O12 (TbIG)/nonmagnetic metal (NM) heterostructures, the interfacial Dzyaloshinskii–Moriya Interaction (DMI) originates at the TbIG/NM interface. Furthermore, measurements suggest a significant interfacial DMI arising from a second non‐local interface, created by inserting a Cu spacer layer between
Stefano Fedel, Mario Villa, Silvia Damerio, Emre Demiroglu, Caner Deger, Jaume Gazquez, Can O. Avci   +6 more
wiley   +1 more source

Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM

Orbital: The Electronic Journal of Chemistry, 2016
In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-
Danilo Guimarães do Rego, Boaz Galdino de Oliveira   +1 more
doaj   +1 more source

DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site

Indonesian Journal of Chemistry, 2020
A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N ...
Khadidja Otmane Rachedi, Rania Bahadi, Mohamed Aissaoui, Taibi Ben Hadda, Billel Belhani, Abdeslem Bouzina, Malika Berredjem   +6 more
doaj   +1 more source

The physics of single-side fluorination of graphene: DFT and DFT + U studies [PDF]

Carbon, 2019
Abstract We present density functional theory (DFT) calculations of the electronic and magnetic properties of fluorine adatoms on a single side of a graphene monolayer. By extrapolating the results, the binding energy of a single fluorine adatom on graphene in the dilute limit is calculated.
F. Marsusi, N.D. Drummond, M.J. Verstraete   +2 more
openaire   +3 more sources

Concurrent Interface Passivation and Contact Work Function Tuning in Organic Self‐Aligned Gate Transistors and Complementary Circuits Using Phosphonic Acid Self‐Assembled Monolayers

Advanced Functional Materials, EarlyView.
Self‐aligned gate transistors are developed with a single‐step dielectric passivation and fine‐tuning of source/drain electrode work function using phosphonic acid self‐assembled monolayers (SAM). This transistor architecture minimizes overlap capacitances and access resistance.
Linqu Luo, Mohamad Insan Nugraha, Hendrik Faber, Shaoxian Li, Chrysa Aivalioti, Bahaaeddin Irziqat, Ricardo Ruvalcaba, Temur Maksudov, Yu‐ying Yang, Harold F. MazoMantilla, Lazaros Panagiotidis, Mohamed Nejib Hedhili, Furkan H. Isikgor, Leonidas Tsetseris, Shadi Fatayer, Martin Heeney, Thomas D. Anthopoulos   +16 more
wiley   +1 more source

Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices [PDF]

Journal of Pure and Applied Chemistry Research, 2019
Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene derivatives comprised of three series; bis(2-thienyl)-4H-cyclopenta[2,1-b,3;4-b]dithiopene (BTDT), diphenyl-4Hcyclopenta[2,1-b,3;4-b]dithiophene (DPDT) and bis(2-benzothiophen-1-yl)-4H ...
Banjo Semire, Olusegun Ayobami Odunola
doaj  

DFT Study of Electronic and Optical Properties of Small Oligothiophenes Based on Terthiophene End-capped by Several Donor Groups

Orbital: The Electronic Journal of Chemistry, 2017
Eight small molecules based on terthiophene end-capped by several donor groups have been carried out using density functional theory (DFT) and time-dependent (TDDFT) methods in neutral and doped states.
El Alamy Aziz, Amine Amina, Bouachrine Mohammed   +2 more
doaj   +1 more source