Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic conditions

Abstract

By repeatedly utilizing the MC-AFIR method, a comprehensive reaction-path search for the oligomerization of HMF was conducted to clarify the mechanism of humin formation in the oxidation of HMF to FDCA.

An automated reaction route mapping for the reaction of NO and active species on Ag₄ clusters in zeolites

Abstract

An automated reaction route mapping over Ag₄ cluster confined in a zeolite cage.

Leveraging algorithmic search in quantum chemical reaction path finding

Abstract

Reaction path finding methods construct a graph connecting reactants and products in a quantum chemical energy landscape. This paper engages in accelerating reaction path finding by introducing the principles of algorithmic search.

Chemical modification of dimethylpolysiloxane for enhancement of CO₂ binding enthalpy

Abstract

We have applied a variety of chemical modifications to polydimethylsiloxane (PDMS) and found that the introduction of earth metal elements is the most effective way to enhance the interaction between PDMS and CO₂.

Theoretical investigations of positron affinities and their structure-dependent properties of carbon dioxide clusters (CO₂)_n (n = 1–5)

Abstract

Clusters of CO₂ can have positron binding states. Besides, they have various kinds of binding origins depending on the nuclear configurations.

Chapter 2
Exploration Methods