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Publications in Theoretical Chemistry

Understanding the Many-Body Expansion for Large Systems. III. Critical Role of Four-Body Terms, Counterpoise Corrections, and Cutoffs

Journal of Chemical Physics

Theoretical Chemistry

English

Non-Equilibrium Umbrella Sampling Applied to Force Spectroscopy of Soft Matter

Journal of Chemical Physics

Theoretical Chemistry

English

Structure of Fenchone by Broadband Rotational Spectroscopy

Journal of Chemical Physics

Theoretical Chemistry

English

Communication: Multiple-Timestep Ab Initio Molecular Dynamics With Electron Correlation

Journal of Chemical Physics

Theoretical Chemistry

English

Electrode Kinetics of the NiO Porous Electrode for Oxygen Production in the Molten Carbonate Electrolysis Cell (MCEC)

Faraday Discussions

Theoretical Chemistry

English

Sustainable Flow Synthesis of a Versatile Cyclopentenone Building Block

Organic Process Research and Development

Organic Chemistry

Theoretical Chemistry

English

Shear Stress Relaxation and Diffusion in Simple Liquids by Molecular Dynamics Simulations: Analytic Expressions and Paths to Viscosity

Journal of Chemical Physics

Theoretical Chemistry

English

Local Conditions for the Pauli Potential in Order to Yield Self-Consistent Electron Densities Exhibiting Proper Atomic Shell Structure

Journal of Chemical Physics

Theoretical Chemistry

English

A Free Energy Study of Carbon Clusters on Ir(111): Precursors to Graphene Growth

Journal of Chemical Physics

Theoretical Chemistry

English

Influence of the Exchange-Correlation Functional on the Quasi-Harmonic Lattice Dynamics of II-VI Semiconductors

Journal of Chemical Physics

Theoretical Chemistry

English