Kurt Glaesemann

High Accuracy Modeling of Frequency Dependent Polarizabilities: Exploring the Cutting Edge Limits of NWChem

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

To demonstrate the value of this new NWChem capability we propose to calculate the frequency dependent and static dipole polarizability for a selected series of very large molecular systems using…

Ultra-high accuracy simulations for large molecular systems: Exploring the Cutting Edge Limits of NWChem

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

The main goal of the proposed proposal is to test and apply a new generation of highly scalable electronic structure methods to cutting edge problems that can be viewed as an excellent target for…

Fully In Silico Calibration Of Empirical Predictive Models For Environmental Fate Properties Of Novel Munitions Compounds

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kurt Glaesemann

Project type

Large-Scale EMSL Research

Predicting chemical properties is a long-standing challenge that has received extensive study for many applications (chemical engineering, green chemistry, environmental chemistry, toxicology,…

Advanced Computational Methods for Optimizing Constrained Transmission Rights

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kurt Glaesemann

Financial Transmission Rights (FTRs) are a financial insurance tool used by power market participants to minimize congestion and maximize delivery efficiency and profitability. The determination…

Studies on 1,2,3-trichloropropane (TCP) and its derivatives

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

The widespread use of 1,2,3-trichloropropane (1,2,3-TCP) as solvents in paint and varnish removal, cleaning and degreasing, etc. has resulted in it becoming an emerging pollutant in the environment …

EMSL Science Overview

Kurt Glaesemann

Projects

High Accuracy Modeling of Frequency Dependent Polarizabilities: Exploring the Cutting Edge Limits of NWChem

Ultra-high accuracy simulations for large molecular systems: Exploring the Cutting Edge Limits of NWChem

Fully In Silico Calibration Of Empirical Predictive Models For Environmental Fate Properties Of Novel Munitions Compounds

Advanced Computational Methods for Optimizing Constrained Transmission Rights

Studies on 1,2,3-trichloropropane (TCP) and its derivatives