The Ghent Quantum Chemistry Package (GQCP) is an open-source electronic structure software package that aims to provide an intuitive and expressive software framework for electronic structure software development. Its high-level interfaces (accessible through C++ and Python) have been specifically designed to correspond to theoretical concepts, while retaining access to lower-level intermediates and allowing structural run-time modifications of quantum chemical solvers. GQCP focuses on providing quantum chemical method developers with the computational "building blocks" that allow them to flexibly develop proof of principle implementations for new methods and applications up to the level of two-component spinor bases.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0057515 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Comparative photocatalytic degradation of cationic rhodamine B and anionic bromocresol green using reduced ZnO: A detailed kinetic modeling approach.
Chemosphere
January 2025
Center for Green Chemistry and Environmental Biotechnology, Ghent University Global Campus, 119-5 Songdomunhwa-Ro, Yeonsu-Gu, Incheon, 406-840 South Korea; Department of Green Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, 653 Coupure Links, Ghent, B-9000, Belgium. Electronic address:
The photocatalytic degradation of rhodamine B (RhB), a cationic dye, and bromocresol green (BCG), an anionic dye, was investigated using oxygen vacancy-enriched ZnO as the catalyst. These dyes were selected due to their differing charges and molecular structures, allowing for a deeper exploration of how these characteristics impact the degradation process. The catalyst was prepared by reducing ZnO with 10% H/Ar gas at 500°C, and the introduction of oxygen vacancies was confirmed using various characterization techniques.
View Article and Find Full Text PDFGaAs nano-ridge laser diodes fully fabricated in a 300-mm CMOS pilot line.
Nature
January 2025
imec, Leuven, Belgium.
Silicon photonics is a rapidly developing technology that promises to revolutionize the way we communicate, compute and sense the world. However, the lack of highly scalable, native complementary metal-oxide-semiconductor (CMOS)-integrated light sources is one of the main factors hampering its widespread adoption. Despite considerable progress in hybrid and heterogeneous integration of III-V light sources on silicon, monolithic integration by direct epitaxy of III-V materials remains the pinnacle of cost-effective on-chip light sources.
View Article and Find Full Text PDFOptoelectronic Properties and Fluorescence Lifetime Imaging Application of Donor-Acceptor Dyads Derived From 2,6-DicarboxyBODIPY.
Chemistry
December 2024
Technological University Dublin, Institute of Polymers, Kevin Street, Dublin 8, Dublin, IRELAND.
Donor-acceptor BODIPY dyads, functionalized at the 2 and 6 positions with benzyl ester (BDP-DE) or carboxylic acid (BDP-DA) groups, were synthesized and characterized for their optoelectronic properties. The introduction of carbonyl groups increased the reduction potential of the BODIPY core by 0.15-0.
View Article and Find Full Text PDFProton Tunneling Allows a Proton-Coupled Electron Transfer Process in the Cancer Cell.
JACS Au
December 2024
Department of Chemistry, University of Antwerp, Antwerp 2020, Belgium.
Proton-coupled electron transfer (PCET) is a fundamental redox process and has clear advantages in selectively activating challenging C-H bonds in many biological processes. Intrigued by this activation process, we aimed to develop a facile PCET process in cancer cells by modulating proton tunneling. This approach should lead to the design of an alternative photodynamic therapy (PDT) that depletes the mitochondrial electron transport chain (ETC), the key redox regulator in cancer cells under hypoxia.
View Article and Find Full Text PDFIntegrated Optics Waveguides and Mesoporous Oxides for the Monitoring of Volatile Organic Compound Traces in the Mid-Infrared.
Appl Spectrosc
December 2024
Research Division of Environmental Analytics, Process Analytics and Sensors, Institute of Chemical Technologies and Analytics, TU Wien, Vienna, Austria.
Volatile organic compounds (VOCs) are an ever-growing hazard for health and environment due to their increased emissions and accumulation in the air. Quantum cascade laser-based infrared (QCL-IR) sensors hold significant promise for gas monitoring, thanks to their compact, rugged design, high laser intensity, and high molecule-specific detection capabilities within the mid-infrared spectrum's fingerprint region. In this work, tunable external cavity QCLs were complemented by an innovative germanium-on-silicon integrated optics waveguide sensing platform with integrated microlenses for efficient backside optical interfacing for the tunable laser spectrometer.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!