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CTCI News

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News

JANUARY 17, 2025
Feature

Flow Across Scales with a Quantum Computing Boost

Read
Image of the earth, clouds, and molecules representing the quantum simulations across different scales
JANUARY 17, 2025
Article

The Youth Are Our Future: Mentor Mariefel Olarte Invests in Interns

Read
Researchers grind and then sift catalysts to prepare them for the reactor. The size of the catalyst, among other things, can affect how well they can convert the feed to the desired products and how well a reactor operates.
JANUARY 17, 2025
Article

Democratizing Computational Chemistry with the Cloud

Read
Headshot of Karl Mueller in front of a simulated cloud environment
JANUARY 14, 2025
Research Highlight

Porting Scalable Computational Chemistry to Cloud Computing

Read
A cloud image that also includes molecules and test tubes
JANUARY 14, 2025
Research Highlight

Unraveling Doping Effects on the Structure and Electronic Properties of Perovskite Oxides

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Atomic resolution image showing the structure of an oxide thin film
JANUARY 13, 2025
News Release

Geochemist Kevin Rosso Appointed a Battelle Fellow

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Kevin Rosso
JANUARY 10, 2025
Article

New AI Agent Connects Computer Reasoning with Chemistry

Read
Image of a cactus robot holding molecules
JANUARY 10, 2025
Research Highlight

Mineral Surfaces Stabilize Organic Matter through Patchy Multilayer Coatings

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Soil organic matter forms hydrophobic fractions that sorb to soil mineral surfaces.
JANUARY 9, 2025
Research Highlight

Cobalt Slows the Low-Water Carbonation of Silicate Mineral Ores

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Electron microscope image of a carbonate mineral
DECEMBER 23, 2024
News Release

Microelectronics Science Research Centers to Lead Charge on Next-Generation Designs and Prototypes

Read
a glowing microelectronic computer chip
DECEMBER 18, 2024
Research Highlight

Unraveling Charge Transfer at Oxide Heterointerfaces

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Image showing the structure of lanthanum nickel oxide layered atop lanthanum iron oxide
DECEMBER 12, 2024
News Release

Metal Scrap Upcycled into High-Value Alloys with Solid Phase Manufacturing

Read
A man holds a piece of metal wire.
DECEMBER 10, 2024
Research Highlight

Polaritonic Chemistry with the Density Matrix Renormalization Group Method

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Nanoconfined light in cavities and made to interact strongly with molecules
DECEMBER 5, 2024
Research Highlight

Crystallization of Calcium Carbonate Via a Dense Liquid Phase

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Schematic showing the formation of calcium carbonate
DECEMBER 3, 2024
News Release

Faster, More Informed Environmental Permitting with AI-Guided Support

Read
a skyline in silhouette with electrical lines and wind turbines overlaid with circuit imagery.
NOVEMBER 25, 2024
Feature

Data Scientist Fixes His Sights on Speeding Up Drug Discovery

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An illustration showing a molecule in the center, surrounded by numbers and other data streams.
NOVEMBER 19, 2024
Article

Paving the Way for Fusion Commercialization

Read
Composite image of Jana Strasburg, Maria Sushko, and Karl Mueller
NOVEMBER 12, 2024
Article

Collaborations Are Key to Shaping the Future of AI

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Image of a computer screen with text
OCTOBER 30, 2024
Article

Using Electron Microscopy to Understand Quantum Behavior

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Illustration showing electron microscopy of a material
OCTOBER 28, 2024
Feature

Collaboration Speeds Complex Chemical Modeling

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math formulas overlaid on a molecular model
OCTOBER 28, 2024
Article

Accelerating Materials Discovery with AI

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Composite image featuring headshots of Sergei Kalinin, Mitra Taheri, Henry Sprueill, and Yangang Liang.
OCTOBER 21, 2024
News Release

Cloud Computing Captures Chemistry Code

Read
A cloud image that also includes molecules and test tubes
OCTOBER 18, 2024
Staff Accomplishment

Mark Maupin and Team Publish in ‘Molecules’

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Mark Maupin
OCTOBER 16, 2024
Staff Accomplishment

Exploring Energy Efficiency through Analog Computing

Read
Antonino Tumeo
OCTOBER 14, 2024
Feature

A Recipe for Quantum Scaling

Read
Superconducting qubit sits in a dilution refrigerator
OCTOBER 10, 2024
Staff Accomplishment

Drgoňa Featured at the Frontiers of Engineering Symposium

Read
Headshot of Ján Drgoňa
SEPTEMBER 24, 2024
Research Highlight

Observing the Mechanism of Protonation Site Switching in Hydrated Nicotine

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Image of molecules
SEPTEMBER 24, 2024
Feature

AI-Guided Experiments Speed Scientific Discovery

Read
Illustration showing multiple sets of test tubes, an NMR, and computer screen plotting data
SEPTEMBER 18, 2024
Research Highlight

Residual Impurities Affect the Stability of Hydrogen Atoms in Irradiated Gibbsite

Read
Illustration showing the molecular structure with red, blue, and green atoms on a purple background.
SEPTEMBER 18, 2024
Staff Accomplishment

Kevin Rosso Named American Geophysical Union Fellow

Read
Kevin Rosso
SEPTEMBER 13, 2024
Staff Accomplishment

From Simulation to Synthesis

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Photo of Vijay Murugesan smiling
SEPTEMBER 10, 2024
Feature

Three PNNL Researchers Receive DOE Early Career Research Awards

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Composite image of headshots of PNNL's three ECRP winners
SEPTEMBER 4, 2024
Staff Accomplishment

Bylaska Selected for Computational Materials Science Award

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Eric Bylaska
SEPTEMBER 3, 2024
Feature

Long-Duration Energy Storage Can’t Wait

Read
Photograph of a Wei Wang reaching into a fume hood
AUGUST 26, 2024
Staff Accomplishment

Integrating Domain Science Data with Artificial Intelligence

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Photo of Neeraj Kumar
AUGUST 22, 2024
Article

Novel Computing Tool Learns the Language of Chemistry

Read
Illustration of a computer chip with different catalysts around it
AUGUST 13, 2024
Research Highlight

Simulations Identify How Critical Elements Distribute in Abundant Mineral Ores

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Rocks on a cliffside
JULY 26, 2024
Staff Accomplishment

PNNL Research Highlighted in AI Summit

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Headshot of Robert Rallo over a digital rendering of computer circuitry
JULY 23, 2024
News Release

PNNL Scientists Tap Nation’s Fastest Computers to Explore Critical Science Questions

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Photograph of Daniel Mejia Rodriguez standing near a powerful computer.
JULY 19, 2024
Article

Gaining Insights into How Mineral Surfaces Respond to Electric Fields

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Illustration of molecules moving underneath Earth's surface under an electric field
JULY 15, 2024
Research Highlight

Surface Oxygen Functionality Controls the Selective Transport of Metal Ions through Graphene Oxide Membranes

Read
Illustration showing two stacks of materials with different levels of chemical functionalization
JUNE 24, 2024
Research Highlight

Influence of Peptoid Sequence on the Mechanisms and Kinetics of 2D Assembly

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Close-up photo of mica specimen
JUNE 24, 2024
Article

Enabling Nuclear Physics Discoveries with Quantum Computing

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Image of a computer chip with an atom superimposed on top
JUNE 12, 2024
News Release

Metal Alloys that Can Take the Heat

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A metal mechanical device experiencing extreme heat and flame
JUNE 3, 2024
Research Highlight

Developing New Computational Methods for Atomic-to-Mesoscale Chemistry

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Graphic illustration of ion densities and charge potentials of molecules
MAY 31, 2024
Article

PNNL Plays Host to Annual AI Workshop

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Aires
MAY 30, 2024
Article

PNNL Showcases AI Innovations at National Competitiveness Expo

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Photo of the AI expo booth
MAY 17, 2024
News Release

How Plants Sense Sugar, Produce Oils

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Portrait photos of Marcel Baer (L) and Simone Raugei (R)
MAY 13, 2024
Staff Accomplishment

Neural Networks, Kernel Machine Models Spotlighted at International Conference

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Portrait collage of Andrew Engel, Tony Chiang, and Sutanay Choudhury
MAY 1, 2024
Feature

Roadmap to Close the Carbon Cycle

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Illustration of a proposed future cyclical carbon economy.
APRIL 29, 2024
Article

AI for Energy Report Features PNNL Expertise

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Headshots of Robert Rallo and Court Corley superimposed on a background image of powerlines.
APRIL 25, 2024
Article

Co-Designing the Future of Computational Chemistry

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Artist's rendition of graphcore computational chemistry
APRIL 18, 2024
Article

Empowering Scientists with SODA

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Image of a tunnel of lights
APRIL 8, 2024
Feature

Finding New Chemistry to Capture Double the Carbon

Read
Photograph of researcher holding solvent with an overlay of molecules and spectra
APRIL 5, 2024
Research Highlight

Predicting the Thermodynamics and Kinetics of Catalytic Hydrogenation

Read
Molecular-level depiction of hydride transfer
APRIL 3, 2024
Feature

Computational Chemistry Needs To Be Sustainable, Too

Read
Digital icons on a cyber-themed background, representing computational chemistry workflow
MARCH 27, 2024
Staff Accomplishment

Spurgeon Named Lead Artificial Intelligence and Machine Learning Editor

Read
Photo of Steve Spurgeon standing next to a laboratory instrument.
MARCH 26, 2024
Research Highlight

Uncovering How Interfacial Water Structure Can Stabilize Nanoparticle Dispersion

Read
Close up of hematite
MARCH 21, 2024
Feature

New AI Model Is a Leap for Autonomous Materials Science

Read
A visualization of PNNL's new AI model for materials science, showing individual points of data being sorted into a few distinct streams of information.
MARCH 18, 2024
Research Highlight

Quantum Flow Algorithms for Simulating Many-Body Systems on Quantum Computers

Read
Visualization of the QFlow approach
MARCH 13, 2024
Staff Accomplishment

Rishko and Johnson Honored for Undergraduate Research and Mentorship

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Rishko Johnson ACS Spring 2024 Award
MARCH 13, 2024
Article

Center Leverages PNNL Science and Technology for Chemical Security

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Cover of the Chemical Security Analysis Center annual report
FEBRUARY 20, 2024
Article

NeuroMANCER Shoots for the Stars

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NeuroMANCER logo
FEBRUARY 15, 2024
Staff Accomplishment

Ang Shares Vision of a CHIPS-Enabled Future for Advanced Computing

Read
Photo of Jim Ang
JANUARY 24, 2024
Research Highlight

Developing Data Science Approaches for Nanoparticle Synthesis

Read
Image showing three components of the ML process
JANUARY 23, 2024
Research Highlight

Enhancing Photocatalytic Efficiency Using Charge Carrier Separation in a Layered Heterostructure

Read
Illustration of the band structure of a hybrid material
JANUARY 9, 2024
News Release

PNNL Kicks Off Multi-Year Energy Storage, Scientific Discovery Collaboration with Microsoft

Read
Digital render of a computer chip with the acronym "A.I." labeled on it, superimposed on top of a photo of researchers, and other computer-related imagery.
DECEMBER 14, 2023
News Release

PNNL Creates Center for Artificial Intelligence

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Logo for the Center for AI @PNNL
DECEMBER 1, 2023
Article

Joining Forces for Trustworthy Artificial Intelligence

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Image of multiple hands stacked together overlaid with binary code
NOVEMBER 21, 2023
Article

Predicting Nanoparticle Assembly Across Scales

Read
illustration showing different scales of boehmite, from atoms to the macroscale
NOVEMBER 17, 2023
Article

Optimizing Computer Communications

Read
Image of computer cabling
NOVEMBER 15, 2023
Article

Accelerating Science by Breaking Down Bottlenecks

Read
Nathan Tallent
NOVEMBER 14, 2023
Research Highlight

Identifying Propanol Organization and Changes Inside Zeolite Pores

Read
Illustration showing a laser hitting an atom within a zeolite
NOVEMBER 14, 2023
Research Highlight

Heavy Metal Separation through Ion Electrosorption at an Assembled Ionic Liquid-Water Interphase

Read
Illustration showing lead ions coming out of solution and reacting with electrons at a molecule-covered interface
OCTOBER 30, 2023
Staff Accomplishment

Tumeo Takes Computational Chemistry to the Extremes

Read
Antonio Tumeo wears a striped shirt and glasses, with a computer screen in the background
OCTOBER 26, 2023
Feature

Hydrogen Energy for Guam Using Seawater Electrolysis

Read
Photograph of three people walking in a building
OCTOBER 19, 2023
Staff Accomplishment

Predicting Catalyst Degradation with Machine Learning

Read
Headshot of Robert Rallo over a digital rendering of computer circuitry
SEPTEMBER 20, 2023
News Release

PNNL Collaborates with Microsoft, Micron to Bring Computational Chemistry to the Masses

Read
Artist's render of computational chemistry, showing orbs connected to each other
SEPTEMBER 19, 2023
Research Highlight

Understanding Diopside Reactivity for Carbon Storage

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Ions leeching from rock and forming different shapes of new minerals
SEPTEMBER 19, 2023
Research Highlight

The Birth of Hydrated Electrons from Aqueous Iodide

Read
Generated image of water molecules with electron density clouds on some of them
SEPTEMBER 15, 2023
Staff Accomplishment

Stinis to Lead Two New Scientific Machine Learning Projects

Read
Panos Stinis
SEPTEMBER 7, 2023
Research Highlight

Revealing the Transient Intermediate Responsible for Impurity Incorporation

Read
Various molecules on a gray background, with arrows showing rotation and molecular movement
SEPTEMBER 5, 2023
Staff Accomplishment

Wendy Shaw Elected Fellow of the Royal Society of Chemistry

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Portrait photo of Wendy Shaw
AUGUST 9, 2023
Feature

Guiding Vaccine Development with Machine Learning

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Image of hands pipetting
AUGUST 3, 2023
Staff Accomplishment

Xu Joins the Editorial Board of Scientific Reports

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Zhijie (Jay) Xu
AUGUST 2, 2023
Research Highlight

Making Identical Nanoparticles Stick

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Identical nanoparticles of a superconducting TMD material
AUGUST 1, 2023
Article

Six U.S. Graduate Students Join PNNL for DOE’s Prestigious Program

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SCGSR Hero Image July 2022
JULY 31, 2023
Research Highlight

A New Efficient Reactive Force Field for Studying Aluminum Chemistry

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A new force field will be used to study aluminate oligomerization and the early-stage nucleation of solid phases.
JULY 27, 2023
News Release

Four PNNL Researchers Elected to the Washington State Academy of Sciences

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Headshots of Vanessa Bailey, Zhiqui Daniel Deng, Karl Mueller, and David Sheen
JULY 14, 2023
Research Highlight

Understanding Dissolution Anisotropy in Metal Oxides

Read
Illustration showing akaganeite nanorods dissolving differently under different conditions
JULY 10, 2023
News Release

Next-generation Flow Battery Design Sets Records

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Flow battery researcher Ruozhu Feng poses with ingredients for a long-lasting grid energy battery
JUNE 30, 2023
Staff Accomplishment

Two PNNL Papers Highlighted at ISCA 2023

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Artists rendering of quantum computing
JUNE 22, 2023
Article

PNNL’s Computational Chemistry Software Joins a New Quantum Platform

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CTCI hero image
JUNE 13, 2023
Feature

When Materials Discovery Glitters

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Artist's rendering of a database, a microchip, and an atom.
MAY 24, 2023
Research Highlight

A Formulation of the Many-Body Expansion (MBE) for Infinite Periodic Systems

Read
Image showing the many-body expansion applied to an ice lattice
MAY 1, 2023
Research Highlight

Intermolecular and Support Interactions Influence the Properties of Polyoxometalates for Electrochemical Separations and Molecular Qubits

Read
Illustration showing clusters landed on a metal being probed with an instrument tip
APRIL 13, 2023
Article

The Nature of the Chemical Bond

Read
Image of chemical bonds overlaid on a computer chip
MARCH 28, 2023
Staff Accomplishment

Xantheas Honored with Gauss Professorship

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Sotiris Xantheas
MARCH 24, 2023
Research Highlight

The Primary Gas Phase Hydration Shell of Hydroxide

Read
Illustration showing different clusters of hydroxide and water
MARCH 8, 2023
Staff Accomplishment

PNNL Staff Members Receive DOE Secretary Honor Awards

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Logo of the Secretary's Honor Awards
MARCH 6, 2023
Research Highlight

Electron Localization in Substrates Directs the Growth Path of a Two-Dimensional Metal-Organic Framework

Read
Gridded image of the molecular structure of a MOF assembling on a substrate
MARCH 2, 2023
Article

Tackling Hard Governing Equations with Machine Learning

Read
Photo of Saad Qadeer
FEBRUARY 21, 2023
Staff Accomplishment

Ján Drgoňa Receives Best Paper Award

Read
Headshot of Ján Drgoňa
FEBRUARY 17, 2023
Staff Accomplishment

Shaw Joins Chemical Society Reviews Advisory Board

Read
Photo of Wendy Shaw wearing a bright pink button down and dark jacket
FEBRUARY 2, 2023
Staff Accomplishment

AAAS Adds Seven Fellows from PNNL

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Photo of AAAS 2022 Fellows sitting together at a table inside a building.
JANUARY 13, 2023
Research Highlight

A New Approach to Simulating Strongly Correlated Systems with Quantum Computing

Read
Illustration of a computer chip with a Bohr model atom on it surrounded by connected dots
DECEMBER 12, 2022
Staff Accomplishment

Devaraj on npj Materials Degradation Editorial Board

Read
Photo of a smiling man outside
NOVEMBER 22, 2022
Staff Accomplishment

Murugesan Takes New Editorial Roles

Read
Vijay Murugesan
NOVEMBER 22, 2022
Article

Modeling and Mimicking Nature

Read
Photograph of a smiling man wearing business attire standing outside in the sunlight
NOVEMBER 2, 2022
Article

Bigger, Better Simulations for Quantum Computing

Read
Artist’s rendering of quantum computing.
OCTOBER 3, 2022
Article

SEA-CROGS Selected for DOE Support

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Artist’s rendering of machine intelligence
SEPTEMBER 29, 2022
Feature

New Superconducting Qubit Testbed Benefits Quantum Information Science Development

Read
Superconducting qubit sits in a dilution refrigerator
SEPTEMBER 29, 2022
Staff Accomplishment

Advancing Model Predictive Control for Buildings

Read
PNNL's Jan Drgona and Draguna Vrabie
SEPTEMBER 29, 2022
Staff Accomplishment

Ang Appointed to the Industrial Advisory Committee

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Photo of Jim Ang
SEPTEMBER 27, 2022
Article

Storing Hydrogen on Materials

Read
Illustration of a 2-D material with multiple colors of spheres connected
SEPTEMBER 22, 2022
Article

Understanding the Ways of Water

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Water molecules with an ion
AUGUST 30, 2022
Article

Quieting Noise by Compressing Quantum Circuits

Read
Images of Niri Govind and Bo Peng
AUGUST 2, 2022
Article

Mitigating Systemic Noise with Quantum Ensembles

Read
Quantum image
AUGUST 1, 2022
Feature

Artificial Intelligence Edges Closer to the Clinic

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illustration of doctor looking at high-tech screen and coronavirus particle
JUNE 24, 2022
Staff Accomplishment

Sotiris Xantheas Awarded ICASEC Fellowship

Read
Sotiris Xantheas
JUNE 6, 2022
Research Highlight

Crystal Structures Reveal Hydrogen-Bonding Patterns in Concentrated Aluminate Solutions

Read
Crystal structures
JUNE 3, 2022
Research Highlight

Guiding the Development of Carbon Dioxide Capture Solvents Through Advanced Theory and Simulations

Read
Abstract illustration of carbon dioxide molecules zooming around a blobby circle on a space-themed background
MAY 16, 2022
Staff Accomplishment

Decoding Protein Interactions with Domain-Aware Machine Learning

Read
A computer chip linked to a protein
APRIL 14, 2022
Feature

Simulating a Quantum Future

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Artist’s rendering of a quantum computer.
APRIL 4, 2022
Research Highlight

Scalable Simulation of Quantum Circuits

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quantum computing image
MARCH 17, 2022
Staff Accomplishment

Ang to Support DOE Panel on Industry Collaboration

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CENATE image
MARCH 8, 2022
Research Highlight

Increasing the Accuracy of Quantum Algorithms

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Image of quantum hardware
FEBRUARY 7, 2022
Research Highlight

The Shape of Water

Read
Fast force mapping of the boehmite interfacial solution structure
JANUARY 18, 2022
Staff Accomplishment

Glezakou, Rousseau, Nguyen Author American Chemical Society Chapter on Heavy Metal Computations

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Computational Scientists Rousseau, Glezakou, and Nguyen
JANUARY 14, 2022
Staff Accomplishment

Reviewing A Hybrid Computing Approach for Quantum Chemistry

Read
Generated image with quantum mechanical equations on a bright cool colored background
JANUARY 4, 2022
Research Highlight

A 15+-Year-Old Problem Finally Resolved

Read
Hydronium ions interact with surrounding water molecules to form “magic number” clusters of exceptional stability.
DECEMBER 21, 2021
Research Highlight

Perceiving Quantum Pathways

Read
Artist's rendering of phonons
NOVEMBER 16, 2021
Research Highlight

Simulations Reveal the Nanocomposite Structure of Ferrihydrite Particles

Read
Photograph of naturally occurring ferrihydrite at the edge of a river
OCTOBER 29, 2021
News Release

Energy Secretary, Washington Governor Dedicate Energy Sciences Center at PNNL

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Energy Sciences Center
OCTOBER 28, 2021
Feature

Catalyzing a Sustainable Future

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ultra-high vacuum low temperature scanning probe microscope
OCTOBER 11, 2021
Feature

Controlling Thin Films with Atomic “Spray Painting”

Read
Illustration of electrons moving in a thin film atop a background of water
OCTOBER 7, 2021
Research Highlight

Better Simulations for Multiscale Models

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Simulations of turbulent flow
OCTOBER 5, 2021
Staff Accomplishment

The Center for Advanced Technology Evaluation renewed by DOE

Read
Kevin Barker
SEPTEMBER 21, 2021
Feature

Preparing for a Future Pandemic with Artificial Intelligence

Read
illustration of coronavirus particle and computer networks
JULY 28, 2021
Staff Accomplishment

Sotiris Xantheas has SPEC Project Renewed

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Sotiris Xantheas
JULY 26, 2021
Feature

Bottling Clean Energy in Chemical Bonds

Read
Bottle on a beach with hydrogen molecules in the background
JULY 12, 2021
Feature

Worldly Experience Is a Catalyst for Change

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bojana
JUNE 18, 2021
Feature

Accelerating the Speed of Science

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FPGA
JUNE 9, 2021
Feature

Surpassing Moore’s Law

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Computer chip
JUNE 7, 2021
Feature

Clean Water for All

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GO water purification
MAY 10, 2021
Feature

Energy for the Long Run

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Marcel Baer
APRIL 26, 2021
Feature

Energy on Demand: Learning from Nature’s Catalysts

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Conceptual image of a nitrogenase enzyme using quantum chemistry
JANUARY 12, 2021
Feature

Connected Moments for Quantum Computing

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Connected moments
NOVEMBER 20, 2020
Staff Accomplishment

Water Research Earns INCITE Supercomputer Access

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Xantheas
OCTOBER 13, 2020
Feature

Opening the Black Box of Neural Networks

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water molecule

Past Events

MARCH 2024 - American Chemical Society (ACS) Spring 2024 Meeting. Presented "Integrating generative AI with computational chemistry for catalyst design in biofuel/bioproduct applications" and "Extreme-Scale Heterogeneous Inference with Large Language Models and Atomistic Graph Neural Networks for Catalyst Discovery." 

DECEMBER 2023 - EMNLP 2023 Findings Conference. Presented "Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design."

NOVEMBER 2023 - PNNL @ NeurIPS 2023

OCTOBER 2023 - Stanford Graph Learning Workshop. Presented "ChemReasoner: Large Language Model-driven Search over Chemical Spaces with Quantum Chemistry-guided Feedback."

SEPTEMBER 2023 - AI Hardware & Edge AI Summit. Sutanay Choudhury, CTCI Deputy Director, presented "ChemReasoner: A Generative AI approach for Discovering Novel Catalysts." 

MARCH 2023 - Workshop on AI for Physcial Sciences, hosted by the CTCI. Download the agenda (PDF) to learn more.

NOVEMBER 2022 - PNNL @ NeurIPS 2022

Other News

MARCH 3, 2022 - P‌‍NNL and Graphcore Partner to Advance AI for Scientific Research

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