Until recently, computational tools were mainly used to explain chemical reactions after
experimental results were obtained. With the rapid development of software and hardware …

Developing improved methods for CO2 capture and concentration (CCC) is essential to
mitigating the impact of our current emissions and can lead to carbon net negative …

The global community has set an ambitious goal of achieving carbon neutrality by 2050. To
achieve this goal, significant reductions in carbon dioxide emissions from human activities …

The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …

A widely used principle is that shifts in the wavenumber of carboxylate stretching modes
upon bonding with a metal center can be used to infer if the geometry of the bonding is …

To achieve high proton conductivities, it is pivotal to design and select appropriate functional
organic ligands for constructing polyoxometalate-based metal–organic frameworks …

A new type of antioxidant functionalized silica (SiO 2-g-MC) was prepared by grafting
antioxidant N-(4-aniline phenyl) maleic imide (MC) onto the surface of silica via γ …

We demonstrate an effective and selective conversion of biomass-derived furfural (FAL) to 1,
5-pentanediol (1, 5-PD) with high yields through a water-mediated hydrogenolysis process …

The p K a values of 41 chiral phosphoric acid-family catalysts in DMSO were predicted using
the SMD/M06-2x/6-311++ G (2df, 2p)//B3LYP/6-31+ G (d) method for the first time. The study …

Understanding the acidic characteristics of graphene oxide (GO) and the relating
deprotonation and proton transfer behaviors of oxygen-containing functional groups in the …