Publications by authors named "Steven A Lopez"

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A fragment based approach towards curating, comparing and developing machine learning models applied in photochemistry.
Raúl Pérez-Soto, Mihai V Popescu, Sabari Kumar, Leticia A Gomes, Changyeob Lee, Steven A Lopez

Chem Sci· November 2025

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Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.
Carolin Müller, Štěpán Sršeň, Brigitta Bachmair, Rachel Crespo-Otero, Jingbai Li, Steven A Lopez

Chem Sci· October 2025

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Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics.
Leticia A Gomes, Steven A Lopez

Beilstein J Org Chem· October 2025

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Machine learning photodynamics reveal intersystem-crossing-driven ladderdiene ring opening.
Zhendong Li, Haijun Fu, Steven A Lopez, Jingbai Li

Chem Sci· July 2025

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Benchmarking Density Functionals for Ground- and Excited-State Reduction and Oxidation Potentials of Organic Photoredox Catalysts.
Leticia A Gomes, Steven A Lopez

J Phys Chem A· July 2025

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Cyclobutane-linked nanothreads through thermal and photochemically mediated polymerization of cyclohexadiene.
Morgan Murphy, Bohan Xu, Katie E Rank, Sikai Wu, Steven Huss, Steven A Lopez

Polym Chem· June 2025

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Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal.
Zhendong Li, Federico J Hernández, Christian Salguero, Steven A Lopez, Rachel Crespo-Otero

Nat Commun· January 2025

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Multiconfigurational photodynamics simulations reveal the mechanism of photodecarbonylations of cyclopropenones in explicit aqueous environments.
Daniel M Adrion, Waruni V Karunaratne, Steven A Lopez

Chem Sci· November 2023

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Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches.
Daniel M Adrion, Steven A Lopez

Org Biomol Chem· September 2023

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Virtually the Same? Evaluating the Effectiveness of Remote Undergraduate Research Experiences.
Riley A Hess, Olivia A Erickson, Rebecca B Cole, Jared M Isaacs, Silvia Alvarez-Clare, Steven A Lopez

CBE Life Sci Educ· June 2023

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Multiconfigurational Calculations and Photodynamics Describe Norbornadiene Photochemistry.
Federico J Hernández, Jordan M Cox, Jingbai Li, Rachel Crespo-Otero, Steven A Lopez

J Org Chem· May 2023

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Experimental and theoretical elucidation of SPAAC kinetics for strained alkyne-containing cycloparaphenylenes.
Julia M Fehr, Nathalie Myrthil, Anna L Garrison, Tavis W Price, Steven A Lopez

Chem Sci· March 2023

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Photochemically Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures.
Shalisa M Oburn, Steven Huss, Jordan Cox, Margaret C Gerthoffer, Sikai Wu, Steven A Lopez

J Am Chem Soc· December 2022

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Cross-conjugation controls the stabilities and photophysical properties of heteroazoarene photoswitches.
Daniel M Adrion, Steven A Lopez

Org Biomol Chem· August 2022

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Excited-State Distortions Promote the Photochemical 4π-Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.
Jingbai Li, Steven A Lopez

Chemistry· July 2022

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A Look Inside the Black Box of Machine Learning Photodynamics Simulations.
Jingbai Li, Steven A Lopez

Acc Chem Res· July 2022

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"How Do We Do This at a Distance?!" A Descriptive Study of Remote Undergraduate Research Programs during COVID-19.
Olivia A Erickson, Rebecca B Cole, Jared M Isaacs, Silvia Alvarez-Clare, Jonathan Arnold, Steven A Lopez

CBE Life Sci Educ· March 2022

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A Green Chemistry Approach toward the Stereospecific Synthesis of Densely Functionalized Cyclopropanes via the Solid-State Photodenitrogenation of Crystalline 1-Pyrazolines.
Trevor Y Chang, Daniel M Adrion, Alana Rose Meyer, Steven A Lopez, Miguel A Garcia-Garibay

J Org Chem· March 2022

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Machine-Learning Photodynamics Simulations Uncover the Role of Substituent Effects on the Photochemical Formation of Cubanes.
Jingbai Li, Rachel Stein, Daniel M Adrion, Steven A Lopez

J Am Chem Soc· December 2021

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Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active Search.
Fatemah Mukadum, Quan Nguyen, Daniel M Adrion, Gabriel Appleby, Rui Chen, Steven A Lopez

J Chem Inf Model· November 2021

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Benchmarking of Density Functionals for -Azoarene Half-Lives via Automated Transition State Search.
Daniel M Adrion, Danil S Kaliakin, Patrick Neal, Steven A Lopez

J Phys Chem A· July 2021

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Role of the Perfluoro Effect in the Selective Photochemical Isomerization of Hexafluorobenzene.
Jordan M Cox, Matthew Bain, Michael Kellogg, Stephen E Bradforth, Steven A Lopez

J Am Chem Soc· May 2021

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A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Toward Strained 1,3-Dihalogenated Bicyclobutanes.
Jingbai Li, Rachel Stein, Steven A Lopez

J Org Chem· March 2021

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Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations.
Jingbai Li, Patrick Reiser, Benjamin R Boswell, André Eberhard, Noah Z Burns, Steven A Lopez

Chem Sci· March 2021

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Mechanochemical synthesis of an elusive fluorinated polyacetylene.
Benjamin R Boswell, Carl M F Mansson, Jordan M Cox, Zexin Jin, Joseph A H Romaniuk, Steven A Lopez

Nat Chem· January 2021

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