The time-dependent wavepacket diffusion(TDWPD)approach is applied to investigate the carrier transport properties in a one-dimensional molecular-crystal model incorporating both the static and dynamic
A seven-dimensional time-dependent wavepacket calculations have been carried out to study the kinetic isotope effects(KIE)of H2/D2+NH2 reactions on two full-dimensional potential energy surfaces(PESs)
We develop a new method for exploring multidimensional free energy surfaces(FESs)of ligand-protein interaction systems named Adaptive Metadynamic Binding.In this method,the free energy surface is reco
WlbB,one of the enzymes required for the biosynthesis of UDP-2,3-diacetamido-2,3-dideoxy-D-mannuronic acid(UDP-ManNAc3NAcA),is an N-acetyltransferase that catalyze N-acetylation of UDP-2-acetamido-3-a
Carbohydrates comprise the main class of biomass compounds,and finding feasible ways of converting them into useful chemicals,such as 5-hydroxymethylfurfural (HMF),has become increasingly important.
Palladium catalyzed carbonylation reactions of aromatic halides represent a powerful method for the synthesis of benzoic acids and aryl ketone derivatives.1 Although homogeneous catalysts have been ex