Guilian Luchini

Guilian Luchini
Colorado State University | CSU · Department of Chemistry

Bachelor of Science

About

3
Publications
848
Reads
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130
Citations
Additional affiliations
August 2018 - May 2019
Colorado State University
Position
  • Graduate Teaching Assistant
May 2018 - May 2020
Colorado State University
Position
  • Research Assistant
Education
August 2014 - May 2018
University of Portland
Field of study
  • Chemistry & Computer Science

Publications

Publications (3)
Article
ConspectusMachine-readable chemical structure representations are foundational in all attempts to harness machine learning for the prediction of reactivities, selectivities, and chemical properties directly from molecular structure. The featurization of discrete chemical structures into a continuous vector space is a critical phase undertaken befor...
Article
Full-text available
GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, and temperature can be applied, and deficiencies in the rigid...
Article
The conformations adopted by urea and thiourea functional groups influence catalysis and binding. We combine data-mining with quantum chemical calculations to understand the differences in conformational behavior for these two important structural motifs. We developed a Python tool to automate the compilation of X-ray structural information and per...

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Projects

Project (1)
Project
A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent.