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A general quantum-mechanical method for computing kinetic isotope effects is presented. The method is based on the quantum-instanton approximation for the rate constant and on the path-integral Metropolis–Monte Carlo evaluation of the Boltzmann operator ma ...
Periodically corrugated epitaxial graphene and hexagonal boron nitride (h-BN) on metallic substrates are considered as perspective templates for the self-assembly of nanoparticles arrays. By using first-principles calculations, we determine binding energie ...
Major breakthroughs have recently been reported that can help overcome two inherent drawbacks of NMR: the lack of sensitivity and the limited memory of longitudinal magnetization. Dynamic nuclear polarization (DNP) couples nuclear spins to the large reserv ...
Methane is a strong greenhouse gas and large uncertainties exist concerning the future evolution of its atmospheric abundance. Analyzing methane atmospheric mixing and stable isotope ratios in air trapped in polar ice sheets helps in reconstructing the evo ...
