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Artificial intelligence tools are transforming catalyst research, with new AI agents capable of completing in minutes what once took computational chemists days. Andy Extance explores how all scientis...

Artificial intelligence tools are transforming catalyst research, with new AI agents capable of completing in minutes what once took computational chemists days. Andy Extance explores how all scientis...

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theo...

Quantum chemistry calculations are a key component of the materials discovery process. The results from first-principles explorations enable the prediction of material properties prior to experimental...

Long documents pose many challenges to current intelligent writing systems. These include maintaining consistency across sections, sustaining efficient planning and writing as documents become more co...

Advances in high-throughput instrumentation and laboratory automation are revolutionizing materials synthesis by enabling the rapid generation of large libraries of novel materials. However, efficient characterization of these synthetic libraries remains a significant bottleneck in the discovery of new materials. T

MATTERIX, a multiscale graphics processing unit-accelerated framework for high-fidelity digital twins and workflows of chemistry laboratories, is presented, simulating robot and device operation, flui...

Large language models are powering a new generation of AI agents that could transform computational chemistry from a specialist discipline into one any researcher can use, reports Julia Robinson

Quantum simulation is central to understanding and designing quantum systems across physics and chemistry. Yet it has barriers to access from both computational complexity and computational perspectiv...

The Suzuki–Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction....

accelerating science, chemistry and materials, quantum computing, artificial intelligence. Click to read The Matter Blotter, by Alan Aspuru-Guzik, a Substack publication with hundreds of subscribers.

The U of T computer science faculty members have been named AI2050 Senior Fellows by Schmidt Sciences.

Abstract. This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials de