Computational Chemistry

Pacific Northwest National Laboratory (PNNL) researchers have pioneered the field of computational chemistry, with over 30 years of enduring and impactful research integrating theory and experimentation under the Condensed Phase and Interfacial Chemical Physics program. Our researchers develop methods for understanding the physics and chemistry of intermolecular interactions to reliably reproduce experimental observables, extending our understanding of chemical reactivity from the molecular scale to collective phenomena in complex systems. This provides the groundwork for PNNL’s signature capabilities in developing and applying computational methods to study the properties and processes of systems in complex environments.

Computational chemistry research at PNNL includes:

• the study of the transport of ions and molecules at liquid and mineral interfaces—in particular, aqueous interfaces—to understand solvation structure and the factors that control solvation energies at interfaces;
• investigations into chemical reactions in liquids and at liquid and mineral interfaces to understand the energetic and dynamic factors controlling the mechanisms and rate of reactions;
• characterization of key biochemical and biophysical features of enzymatic processes related to the production of a suite of small sustainable energy carriers;
• determination of the structure and energetics of nanostructured metal oxide materials to provide the basis for understanding the reactive nature of these novel materials;
• developing a fundamental understanding of structure-function relationships to support the design and synthesis of tailored materials for improved separations; and
• examining electron transfer at interfaces of metal oxides, including nanostructured materials, to understand the factors controlling the reactivity of nanoscale materials.

Our researchers have also developed software to study molecular systems. For example, they created an open source electronic structure and molecular dynamics software package called CP2K to perform atomistic simulations of solid-state, liquid, molecular, and biological systems.

Our research teams are also developing quantum algorithms to study computational chemistry on quantum computers. Much of this work is built from the backbone of NWChem computational chemistry code.

PNNL has several research centers and facilities with projects and thrust areas dedicated to computational chemistry. Our Computational and Theoretical Chemistry Institute is a premier international center for scalable computational chemistry software and methods development. Theoretical chemistry and computational modeling help scientists in the Institute for Integrated Catalysis better understand the structure and properties of working catalysts, informing preparation of novel catalysts with novel reaction routes.

The Center for Molecular Electrocatalysis uses computational chemistry to understand the interconversion of electrical energy and chemical bonds through precise control of proton and electron transfers. The development of new computational tools and theory is one of the cross-cutting themes of the Interfacial Dynamics in Radioactive Environments and Materials (IDREAM) Energy Frontier Research Center. One thrust of the Chemical Transformations Initiative aimed to build predictive theory capabilities and computational tools for modeling selective electrochemical hydrogenation of surrogate bio-oil.

Computational chemistry solves some of the most complex challenges in chemistry using the power of computers and providing insight into chemical, material, and geochemical problems at the molecular and nanoscale level. Our research teams here at PNNL make crucial contributions to advance these important fields.