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Publications in Theoretical Chemistry

Local Complete Active Space Second-Order Perturbation Theory Using Pair Natural Orbitals (PNO-CASPT2)

Journal of Chemical Physics

Theoretical Chemistry

English

The Electronic Complexity of the Ground-State of the FeMo Cofactor of Nitrogenase as Relevant to Quantum Simulations

Journal of Chemical Physics

Theoretical Chemistry

English

Spectrally Tunable Infrared Plasmonic F,Sn:In2O3 Nanocrystal Cubes

Journal of Chemical Physics

Theoretical Chemistry

English

Benchmark Calculations on the Lowest-Energy Singlet, Triplet, and Quintet States of the Four-Electron Harmonium Atom

Journal of Chemical Physics

Theoretical Chemistry

English

Making Novel Bio-Interfaces Through Bacterial Protein Recrystallization on Biocompatible Polylactide Derivative Films

Journal of Chemical Physics

Theoretical Chemistry

English

Erratum: “How to Recover Marcus Theory With Fewest Switches Surface Hopping: Add Just a Touch of Decoherence” [J. Chem. Phys. 137, 22A513 (2012)]

Journal of Chemical Physics

Theoretical Chemistry

English

Amide Bond Formation via Reversible, Carboxylic Acid-Promoted Lactone Aminolysis

Organic Process Research and Development

Organic Chemistry

Theoretical Chemistry

English

Communication: Towards Ab Initio Self-Energy Embedding Theory in Quantum Chemistry

Journal of Chemical Physics

Theoretical Chemistry

English

Photofragmentation, State Interaction, and Energetics of Rydberg and Ion-Pair States: Resonance Enhanced Multiphoton Ionization of HI

Journal of Chemical Physics

Theoretical Chemistry

English

Communication: Molecular Gears

Journal of Chemical Physics

Theoretical Chemistry

English