Tag: chemistry · clear
32 items — page 1 of 2
Ensemble Time-Dependent Density Functional Theory.
Enhancing Infrared-Laser Dissociation of Molecules with the Electromagnetic Vacuum.
Comment on "Photoinduced Dynamics and Momentum Distribution of Chiral Charge Density Waves in 1T-TiSe_{2}".
Reference Quadrupole Moments of Transition Elements from Lamb Shifts in Muonic Atoms.
Rational design and preparation of sorafenib Co-amorphous systems based on explainable Machine learning and quantum chemistry
Feature Importance and Growth Rate Prediction in SiC PVT Processes through Advanced Machine Learning Models
Silicon carbide is a key wide-bandgap semiconductor material for next-generation power electronics, yet the Physical Vapor Transport (PVT) method used for bulk crystal growth remains constrained by complex thermal-chemi…
CuAAC Glycosylation of Silyl-Protected Alkynes in Aqueous Media
Copper-catalyzed Azide-Alkyne Cycloaddition (CuAAC) “click chemistry” has proven to be a powerful tool in the realm of glycosylation, allowing for efficient attachment of very large carbohydrates to other complex molecu…
DNA as Resonant Engine
This paper explains that DNA and the genetic code instantiate the same tetrad-cycle architectural family developed in the companion resonant-engine and Solar-System papers. At molecular scale, the paper assigns the four…
DNA as Resonant Engine
This paper explains that DNA and the genetic code instantiate the same tetrad-cycle architectural family developed in the companion resonant-engine and Solar-System papers. At molecular scale, the paper assigns the four…
Surface Chemistry Effects of Green-Synthesized Silver Nanoparticles on Antioxidant Responses and Heat Tolerance in Wheat
A structural accessibility principle for LbuCas13a activation by noncontiguous DNA.
Liquid-liquid phase separation and a phage-encoded inhibitor cooperatively drive transcriptional transition during phage SPO1 infection.
Molecular basis of UV lesion binding and repair inhibition by ETS-family transcription factors.
Identification of the Novel HLA-C*16:248 Allele Using Next-Generation Sequencing.
Axel Dieter Becke: Not just the "B" in "B3LYP"
There is hardly anyone doing electronic structure calculations on molecules who has not used the famous B3LYP functional. Many will even know that the "B" in B3LYP stands for Becke, but how many know the history of the …
Efficient classical simulation of large-scale unitary cluster Jastrow circuits
Recent experiments on quantum computers have challenged the limits of classical computation in chemistry, simulating ground states of strongly correlated molecules. Many of these experiments have utilized the unitary cl…
Chemical Chain-of-Thought Functions as a Hallucination-Prone Molecular Scratchpad
Chemical reasoning language models are expected to derive molecular answers through faithful chain-of-thought (CoT). However, across four reasoning model families and twelve chemistry tasks, hallucination is widespread …
Toward Mechanistic Interpretability of an AI Foundation Model Fine-Tuned for Atmospheric Chemistry
Weather forecasting foundation models (FMs) are increasingly fine-tuned to predict air quality, offering fast global pollution forecasts at lower computational cost than conventional chemical transport models. These FMs…
Fault-tolerant quantum algorithms for simulating atomic nuclei
To maximize the value of fault-tolerant quantum computers, it is essential to develop concrete applications beyond well-established domains such as chemistry and condensed-matter physics. Here we construct and compile q…
NORWAY BAG
The fifteen PIs associated to this proposal represent the entire crystallography community in Norway and are affiliated to the major Norwegian universities. The research interests of the PIs and their collaborators revo…
Spectral Materialism: Encounters with land-time-scapes
This transdisciplinary, practice-based PhD introduces spectral materialism through art-based research encounters with ecologically and historically stratified land-time-scapes shaped by hypersalinity and colonial terraf…