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Carbon Nanotubes

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Carbon Nanotubes

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UV and IR Spectroscopy of Cryogenically Cooled, Lanthanide-Containing Ions in the Gas Phase

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Calorimetric and Spectroscopic Studies on the Solvation Energetics for H2 Storage in the CO2/HCOOH System

The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

Widely available active sites on Ni2P for electrochemical hydrogen evolution - insights from first principles calculations

Pressure, relaxation volume, and elastic interactions in charged simulation cells

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Capturing Non-local Effects in Kohn-Sham Density Functional Theory

First-principles core structures of < c+a > edge and screw dislocations in Mg

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects