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List of works by Laura E Ratcliff

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

scientific article published on 18 January 2018

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

scholarly article in Physical Review B, vol. 84 no. 16, October 2011

Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes

scientific article published on 13 September 2016

Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach

scientific article published on 14 May 2019

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

scientific article published on 09 April 2020

Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

scientific article published on 06 March 2020

Pseudo-fragment approach for extended systems derived from linear-scaling DFT

scientific article published on 05 April 2019

Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems

scientific article published on 26 April 2022

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