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Lista de obras de B. Scott Fales

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

Defect-Induced Conical Intersections Promote Nonradiative Recombination

artículo científico publicado en 2015

Dynamics of recombination via conical intersection in a semiconductor nanocrystal.

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

artículo científico publicado en 2017

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

artículo científico publicado en 2020

Understanding Nonradiative Recombination through Defect-Induced Conical Intersections.

artículo científico publicado en 2017

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