相关论文: Interactive Chemical Reactivity Exploration
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Quantum entanglement remains a challenging concept to teach and visualise due to its microscopic and non-classical nature. We present innovative educational demonstration material consisting of electronic dice that simulate the properties…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
Biology is perhaps the most complex of the sciences, given the incredible variety of chemical species that are interconnected in spatial and temporal pathways that are daunting to understand. Their interconnections lead to emergent…
By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…
The prospect of controlling chemical reactivity using frequency-tunable optical microcavities has materialized over the past decade, evolving into a fascinating yet challenging new field of polaritonic chemistry, a multidisciplinary domain…
Standard lattice fermion algorithms run into the well-known sign problem at real chemical potential. In this paper we investigate the possibility of using imaginary chemical potential, and argue that it has advantages over other methods,…
The simulation of open quantum systems coupled to a reservoir through multiple channels remains a substantial challenge. This kind of open quantum system arises when considering the radiationless decay of excited states that are coupled to…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…
Sensor-based reactive and hybrid approaches have proven a promising line of study to address imperfect knowledge in grasping and manipulation. However the reactive approaches are usually tightly coupled to a particular embodiment making…
Humans build 3D understandings of the world through active object exploration, using jointly their senses of vision and touch. However, in 3D shape reconstruction, most recent progress has relied on static datasets of limited sensory data…
The control of chemical reactions is a recurring theme in physics and chemistry. Traditionally, chemical reactions have been investigated by tuning thermodynamic parameters, such as temperature or pressure. More recently, physical methods…
Direct experimental access to some of the most intriguing quantum phenomena is not granted due to the lack of precise control of the relevant parameters in their naturally intricate environment. Their simulation on conventional computers is…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Active methodologies aim to develop a critical sense of what is learned, relating theoretical concepts to the practical environment. In this work, we propose an active teaching-learning methodology for laboratory classes in which the…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…