相关论文: High-throughput ab initio reaction mechanism explo…

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…

Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior. Experimental materials science also changes rapidly by…

The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…

Computational techniques are required for narrowing down the vast space of possibilities to plausible prebiotic scenarios, since precise information on the molecular composition, the dominant reaction chemistry, and the conditions for that…

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods…

We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…

To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…

Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…

For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive…

In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high level of automation. In drug discovery,…

Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Chemical reactions occur in energy, environmental, biological, and many other natural systems, and the inference of the reaction networks is essential to understand and design the chemical processes in engineering and life sciences. Yet,…

Formal methods have enabled breakthroughs in many fields, such as in hardware verification, machine learning and biological systems. The key object of interest in systems biology, synthetic biology, and molecular programming is chemical…

Autonomous materials science, where active learning is used to navigate large compositional phase space, has emerged as a powerful vehicle to rapidly explore new materials. A crucial aspect of autonomous materials science is exploring new…

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…

Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…

Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example are fragmentation methods, in which quantum chemical calculations are carried…