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List of works by B. Scott Fales

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.

scientific article

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

scientific article published in September 2017

Defect-Induced Conical Intersections Promote Nonradiative Recombination

scientific article published on 24 August 2015

Dynamics of recombination via conical intersection in a semiconductor nanocrystal.

scientific article

Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction

scientific article published on 14 February 2020

Electronic and Structural Comparisons between Iron(II/III) and Ruthenium(II/III) Imide Analogs

scientific article published on 12 August 2019

Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction

scientific article published on 01 April 2020

Infrared multiple photon dissociation action spectroscopy and theoretical studies of diethyl phosphate complexes: effects of protonation and sodium cationization on structure

scientific article

Infrared multiple photon dissociation action spectroscopy and theoretical studies of triethyl phosphate complexes: effects of protonation and sodium cationization on structure.

scientific article

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

scientific article published on 11 June 2018

Mechanisms and time-resolved dynamics for trihydrogen cation (H3+) formation from organic molecules in strong laser fields

scientific article

Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units

scientific article published on 5 October 2015

Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

scientific article published on 3 August 2017

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

scientific article published on 01 June 2020

Understanding Nonradiative Recombination through Defect-Induced Conical Intersections.

scientific article published on 11 August 2017

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