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Publications in Theoretical Chemistry

Particle-Particle and Quasiparticle Random Phase Approximations: Connections to Coupled Cluster Theory

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2013English

Electron Dynamics Upon Ionization: Control of the Timescale Through Chemical Substitution and Effect of Nuclear Motion

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2015English

How the Flow Affects the Phase Behaviour and Microstructure of Polymer Nanocomposites

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2015English

Alignment of 17o-Enriched Water-Endofullerene H2O@C60 in a Liquid Crystal Matrix

Faraday Discussions
Theoretical ChemistryPhysical
2018English

Quantum, Classical, and Hybrid QM/MM Calculations in Solution: General Implementation of the ddCOSMO Linear Scaling Strategy

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

Short Range Order in Bimetallic Nanoalloys: An Extended X-Ray Absorption Fine Structure Study

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2013English

A Diagrammatic Kinetic Theory of Density Fluctuations in Simple Liquids in the Overdamped Limit. II. The One-Loop Approximation

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

Communication: Heterogeneous Water Dynamics on a Clathrate Hydrate Lattice Detected by Multidimensional Oxygen Nuclear Magnetic Resonance

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2017English

Communication: xDH Double Hybrid Functionals Can Be Qualitatively Incorrect for Non-Equilibrium Geometries: Dipole Moment Inversion and Barriers to Radical-Radical Association Using XYG3 and XYGJ-OS

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2018English

Sampling Reactive Pathways With Random Walks in Chemical Space: Applications to Molecular Dissociation and Catalysis

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2015English

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