We review the young field of ab initio molecular dynamics applied to molecule-surface reactions. The techniques of ab initio molecular dynamics include methods that use an analytic potential energy function fit to ab initio data and those that are fully ab initio. In this review, we focus on the insights provided by ab initio-based molecular dynamics that are currently unavailable from experime...

A tight-binding total-energy (TBTE) method has been developed to interpolate between firstprinciples results describing the dissociation of molecules at surfaces. The TBTE scheme requires only a relatively small number of ab initio energies as input and gives a reliable global representation of the ab initio potential energy surface to within 0.1 eV accuracy compared to the ab initio results. T...

Ab inido molecular orbital ealenlations with large, polarizetion basis sets and incorporating valence electron correlation have been employed to examine the [GHzO]+' potential energy snrface. Four [WzO1+' isomers have been identified as potentially stable, observable ions. T h e are the experimentdly well-known ketene radical cation, [CH4=0 ]+ ' (a), and tbe presently unlmown ethynol radical ca...

Potential energy surfaces of N,N-hydrogen migration of pyrazole and 5-methyl pyrazole for the ground and triplet states were calculated by the ab initio molecular orbital methods. All potential energy surfaces for the N.N-hydrogen shift have high energy barriers. The occurrence of the structural change indispensable to the switching function is doubtful for pyrazole and 5-methyl pyrazole. The s...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Abstract The thermal rate coefficients and kinetic isotope effects have been calculated using ring polymer molecular dynamics (RPMD) for the prototypical reactions between methane and several hydrogen isotopes (H, D, and Mu). The excellent agreement with the theoretical rate co...

hydrogen is considered as a unique choice for future world’s resources. the important parameter in the process of hydrogen production is the value of reduction potential for the used catalyst, in direct contact with consumed energy in process. the application of computational methods to design and modify molecular catalysts is highly regarded. this study sought to explore density functional the...