Results 171 to 180 of about 655,640 (396)
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
Machine-learned approximations to Density Functional Theory Hamiltonians [PDF]
arXiv, 2016 Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for ...
arxiv
Optimal VLSI architectures for multidimensional DFT (preliminary version) [PDF]
, 1991 Ginfranco Bilardi +2 more
openalex +1 more source
Advanced Functional Materials, EarlyView.Fluorine‐functionalized organic spacers (2F, 3F, 5F) are investigated to identify as optimal passivation agents for 3D MAPI perovskite solar cells (PSCs). The study highlights how altering fluorine positioning affects defect passivation, low‐dimensional phase (LDP) formation, and stability, emphasizing its role in molecular interactions and offering ...
Ali Semerci +15 more
wiley +1 more source
Journal of the American Chemical Society, 2004 Huisgen's 1,3-dipolar cycloadditions become nonconcerted when copper(I) acetylides react with azides and nitrile oxides, providing ready access to 1,4-disubstituted 1,2,3-triazoles and 3,4-disubstituted isoxazoles, respectively.
F. Himo +6 more
semanticscholar +1 more source
Favorable performance of the DFT methods in predicting the minimum-energy structure of the lowest triplet state of WF4 [PDF]
, 1999 Maciej Gutowski
openalex +1 more source
Advanced Functional Materials, EarlyView.An asymmetric non‐fullerene acceptor BTP‐FT is developed by extending the end group of Y6‐BO with thiophene. The conformation of the molecule is determined by the noncovalent F···S interaction as demonstrated by 2D NMR and simulations. An efficiency of 18.39% is achieved in the resulting ternary solar cells processed from toluene.
Jingnan Wu +14 more
wiley +1 more source
Benchmarks and reliable DFT results for spin-crossover complexes [PDF]
arXiv, 2017 DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations) fail badly for the spin adiabatic energy difference in Fe(II) spin-crossover complexes.
arxiv
Advanced Functional Materials, EarlyView.The phenyl‐linked self‐assembled monolayer exhibits robust intrinsic stability and hole extraction capability compared to the alkyl‐linked counterparts, thus facilitating the device stability with T80 over 1000 h and efficiency of 19.7% in advancing organic solar cells.
Nan Zhang +11 more
wiley +1 more source
Advanced Functional Materials, EarlyView.A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar +8 more
wiley +1 more source