computational-chemistry

Query complexity scaling from multiplicative to additive now unlocks more efficient modelling of complex physical systems. A new algorithm achieves a computational cost of O(αT + log(1/ε)), contrasting sharply with previous methods where simulation time increased proportionally with desired accuracy. This advance promises substantial gains in long-term simulations across materials science, chemis…

For more information, contact Mark K. Leader, Glenn Research Center, mark.leader@nasa.gov Download the PDF version NASA’s Chemical Equilibrium with Applications (CEA) code is a foundational tool for propulsion system analysis. It provides equilibrium chemistry, rocket performance, shock, and detonation calculations used across NASA and the broader aerospace community. NASA Engineering and Safety …

IntroductionAlzheimer’s disease is a complex neurodegenerative illness strongly associated with oxidative stress, which requires immediate intervention for therapeutic agents with potent antioxidant properties.MethodsIn this work, novel derivatives based on benzofuran and pyrazole scaffolds were designed and assessed for their antioxidant potential and acetylcholinesterase inhibitory activity. Th…

Nature Communications, Published online: 21 August 2026; doi:10.1038/s41467-026-76604-2 Orbformer is a quantum Monte Carlo foundation model pretrained on thousands of molecular structures. It can be fine-tuned to yield accurate wavefunctions, including for multireference phenomena, with dramatically reduced cost per system.

Skala 1.1, the updated deep-learning exchange-correlation functional from Microsoft Research, provides greater accuracy, expanded accessibility across the computational chemistry ecosystem, and a living benchmark to track computational performance. The post Broadening access to Skala creates a faster path to predictive DFT appeared first on Microsoft Research .

Complex chemistry simulations are key to accelerating drug discovery and advancing material science, but molecular interactions create scaling bottlenecks for classical computers. Research co-authored by IonQ, qBraid, and NVIDIA establishes how combining Generalized Superfast Encoding and Clifford Noise Reduction with Mid-Circuit Measurement on trapped-ion systems reduces noise and delivers a 54%…

Artificial intelligence is reshaping how topical and transdermal drugs are discovered, formulated, tested, and monitored. What began as isolated experiments in computational chemistry has expanded into a coordinated effort across pharmaceutical companies, CDMOs, dermatology clinics, cosmetics firms, and regulators — all applying AI to solve one of medicine's oldest challenges: getting a drug thro…

Nature, Published online: 19 August 2026; doi:10.1038/s41586-026-10933-6 A one-pot skeletal-editing reaction replaces isoxazole oxygen with carbon to form challenging pyrroles, enabled by an N-propargylic enaminone intermediate and a computational model predicting reaction outcomes.

Atomistic simulation requires three things: knowledge of the science, compute-efficient implementation of simulations, and accessible interfaces to the...

Scientific Reports, Published online: 19 August 2026; doi:10.1038/s41598-026-66072-5 PyAPX: python toolkit for atomic configuration pattern exploration

The new approach, backed by experimental evidence from an interdisciplinary team at UChicago, identified central disease-driving genes, most not previously linked to asthma.

Improved sample efficiency has been achieved in simulating molecular behaviour without increasing computational demand. Measurements using a new non-orthogonal configuration interaction protocol consistently outperform those relying on standard Hartree, Fock bases, even when processing power is limited. This demonstrates a pathway towards better utilisation of near-term quantum hardware for compl…

Iron in its elemental form has rarely been detected in the interstellar medium despite being the most abundant refractory element. The presence of iron oxides in the interstellar medium and the recent discovery of FeC in the circumstellar envelope of IRC+10,216 suggest iron-carbon-oxygen molecules as potential interstellar species. In light of this possibility, the potential energy surface of FeC…

Ultraviolet (UV) filters are essential ingredients in sunscreens and personal care products, and understanding their physicochemical properties is important for evaluating their performance and applicability. In this study, selected degree-based topological indices and their corresponding graph-energy descriptors were investigated as molecular descriptors for a set of commercially relevant UV-fil…

A research team has computationally designed a synthetic peptide that enables modular detection of the enzymatic activity of coronavirus 3C-like protease (3CLPro), an enzyme essential for viral replication and maturation. When incorporated into bioluminescent or fluorescent reporter proteins, the optimized peptide produced clear loss-of-signal or gain-of-signal responses corresponding to differen…

What to Know: The request includes $35 million for computing infrastructure, $22.8 million for research and $13.2 million for academic programs. Texas Tech plans to build on its NVIDIA GB300 environment with next-generation Vera Rubin architecture. The university wants at least 5,000 students annually participating in computational micro-credential and upskilling programs.