The significance of solvent effects in electronic structure calculations has long been noted,
and various methods have been developed to consider this effect. The reference interaction …

Solvation effects can have a tremendous influence on chemical reactions. However, precise
quantum chemistry calculations are most often done either in vacuum neglecting the role of …

Although solvent effects on chemical reactions in pure solvents are well elucidated, both
reaction mechanisms and solvent effects in mixed solvents remain poorly understood …

Functionalized, especially aminated boron-doped diamond (BDD), is of great interest for
catalytic, molecular, and biosensing applications due to its attractive properties. Among …

Bimolecular nucleophilic substitution (SN2) reactions are of great importance in chemistry
and biochemistry due to their capability of constructing functional groups. In this work, we …

The chemical industry makes extensive use of solvents in both reaction and separation
processes. The large number of existing and potentially new solvents calls for systematic …

Polymer modification on catalyst surface is one of the important means to regulate the
catalytic reaction performance. The modification can affect the spatial distribution and …

提高化学反应的选择性和转化率是发展绿色化学的重要内容. 大部分化学反应都在溶液中发生,
溶剂对于反应速率, 平衡过程甚至反应机理都有重要的影响. 溶剂效应对化学反应影响的理论 …

Calculating the free-energy barriers of liquid-phase chemical reactions with explicit solvent
is a considerable challenge. Most studies use the energy and entropy of minimized single …

Methane hydrate, a promising green energy reservoir located at the seafloor, holds potential
for mitigating environmental pollution. The current study uses Reaction Density Functional …