Dipines are a type of important antihypertensive drug as L-calcium channel blockers, whose core skeleton is the 1,4-dihydropyridine structure. Since the dihydropyridine ring is a key structural factor for biological activity, the thermodynamics of th...
Thermodynamic cards of three classic NADH models (XH), namely 1-benzyl-1,4-dihydronicotinamide (BNAH), Hantzsch ester (HEH), and 10-methyl-9,10-dihydroacridine (AcrH), as well as their photoexcited states (XH*: BNAH*, HEH*, AcrH*) releasing hydrides...
We address the scientific “time” concept in the context of more general relaxation processes toward the Wärmetod of thermodynamic equilibrium. More specifically, we sketch a construction of a conceptual ladder of chemical reaction st...
The principle of least action provides a holistic worldview in which Nature in its entirety and every detail is described in terms of actions. Each and every action is ultimately composed of one or multiple of the most elementary actions which relate...
The basic idea of the RNA world as an early step towards life relies on a molecular evolution process based on self-replicating RNA strands. It is probably the oldest and most convincing model for efficient prebiotic evolution. Obviously, the functio...
This paper deals with the proposition of a kinetic model for the direct synthesis of DME via CO2 hydrogenation in view of the necessary optimization of the catalytic system, reactor design, and process strategy. Despite the fact that DME synthesis is...
The most commonly applied industrial synthesis of 4,4′-methylene diphenyl diamine (4,4′-MDA), an important polyurethane intermediate, is the reaction of aniline and formaldehyde. Molecular understanding of the 4,4′-MDA formation can...
Chlorophenols (CPs) and phenol are abundant in thermal and combustion procedures, such as stack gas production, industrial incinerators, metal reclamation, etc., which are key precursors for the formation of polychlorinated naphthalenes (PCNs). CPs a...
The research of the formation mechanism of iron carbides is significant to design the high-performance catalysts for the Fischer–Tropsch synthesis (FTS) process. In this paper, the effect of potassium promoter on the formation of atomic carbon...