Alister J. Page

Why Carbon Nanotubes Grow

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Nanostructure of Deep Eutectic Solvents at Graphite Electrode Interfaces as a Function of Potential

General H₂ Activation Modes for Lewis Acid–Transition Metal Bifunctional Catalysts

The ONIOM Method and Its Applications

Nearly Exclusive Growth of Small Diameter Semiconducting Single-Wall Carbon Nanotubes from Organic Chemistry Synthetic End-Cap Molecules

3-Dimensional atomic scale structure of the ionic liquid–graphite interface elucidated by AM-AFM and quantum chemical simulations

Nanostructure of [Li(G4)] TFSI and [Li(G4)] NO₃solvate ionic liquids at HOPG and Au(111) electrode interfaces as a function of potential

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

Theoretical Insights into Chirality‐Controlled SWCNT Growth from a Cycloparaphenylene Template

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium