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VeloxChem: GPU-Accelerated Fock Matrix Construction Enabling Complex Polarization Propagator Simulations of Circular Dichroism Spectra of G-Quadruplexes.
J Phys Chem A
December 2024
PDC Center for High Performance Computing, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
An automatic code generated C++/HIP/CUDA implementation of the (auxiliary) Fock, or Kohn-Sham, matrix construction for execution in GPU-accelerated hardware environments is presented. The module is developed as part of the quantum chemistry software package VeloxChem, employing localized Gaussian atomic orbitals. The performance and scaling characteristics are analyzed in view of the specific requirements for self-consistent field optimization and response theory calculations.
View Article and Find Full Text PDFDevelopment of Dopant-Free N,N'-Bicarbazole-Based Hole Transport Materials for Efficient Perovskite Solar Cells.
Int J Mol Sci
December 2024
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Efficient and stable hole-transport material (HTM) is essential for enhancing the efficiency and stability of high-efficiency perovskite solar cells (PSCs). The commonly used HTMs such as spiro-OMeTAD need dopants to produce high efficiency, but those dopants degrade the perovskite film and cause instability. Therefore, the development of dopant-free N,N'-bicarbazole-based HTM is receiving huge attention for preparing stable, cost-effective, and efficient PSCs.
View Article and Find Full Text PDFOhm's law lost and regained: observation and impact of transmission and velocity zeros.
Nat Commun
December 2024
Department of Physics, Queens College of the City University of New York, Flushing, New York, 11367, USA.
The quantum conductance and its classical wave analogue, the transmittance, are given by the sum of the eigenvalues of the transmission matrix. However, neither measurements nor theoretical analysis of the transmission eigenchannels have been carried out to explain the dips in conductance found in simulations as new channels are introduced. Here, we measure the microwave transmission matrices of random waveguides and find the spectra of all transmission eigenvalues, even at dips in the lowest transmission eigenchannel that are orders of magnitude below the noise in the transmission matrix.
View Article and Find Full Text PDFGa-doped ZnO nanoparticles for enhanced CO gas sensing applications.
Sci Rep
November 2024
Department of Physics, Khalifa University of Science and Technology, 127788, Abu Dhabi, United Arab Emirates.
Gallium-doped zinc oxide (GZO) has demonstrated significant potential in gas-sensing applications due to its enhanced electrical and chemical properties. This study focuses on the synthesis, characterization, and gas-sensing performance of GZO nanoparticles (NPs), specifically targeting CO₂ detection, which is crucial for environmental monitoring and industrial safety. The GZO samples were synthesized using a sol-gel method, and their crystal structure was determined through X-ray diffraction (XRD), confirming the successful incorporation of gallium into the ZnO lattice.
View Article and Find Full Text PDFElucidating the Advancement in the Optoelectronics Characteristics of Benzoselenadiazole-Based A2-D-A1-D-A2-Type Nonfullerene Acceptors for Efficient Organic Solar Cells.
ACS Omega
November 2024
Department of Chemistry, Division of Science and Technology, University of Education, College Road, Lahore 54770, Pakistan.
The potential applications of nonfullerene acceptors (NFAs) such as tunable band gaps, improved charge separation, wide-range absorption, enhanced power conversion efficiency, and operational stability make them highly favorable for organic photovoltaic applications. Herein, we designed eight novel structurally modified nonfused benzoselenadiazole (BSe)-based A2-D-A1-D-A2-type NFAs for efficient organic solar cells (OSCs). These newly modeled BSe-based NFA series contain BSe as the central core.
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