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Theoretical and Computational Chemistry

Working Paper

Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

Daniel Adrion, Danil Kaliakin, Patrick Neal, Steven Lopez

295

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Physical Chemistry

Working Paper

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Jingbai Li, Rachel Stein, Steven Lopez

282

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Organic Chemistry

Working Paper

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

Jingbai Li, Steven Lopez

364

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Theoretical and Computational Chemistry

Working Paper

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Jingbai Li, Patrick Reiser, André Eberhard, Pascal Friederich, Steven Lopez

533

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1

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Theoretical and Computational Chemistry

Working Paper

Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE Materials DB): An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

Biruk Abreha, Snigdha Agarwal, Ian Foster, Ben Blaiszik, Steven Lopez

759

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Organic Chemistry

Working Paper

Cross-conjugation controls the stabilities and photophysical properties of heteroazoarene photoswitches

Daniel Adrion, Steven Lopez

270

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Organic Chemistry

Working Paper

Photochemically-Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures

Shalisa Oburn, Steven Huss, Jordan Cox, Margaret Gerthoffer, Sikai Wu, Arani Biswas, Morgan Murphy, Vincent Crespi, John Badding, Steven Lopez, Elizabeth Elacqua

211

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Organic Chemistry

Working Paper

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

297

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Theoretical and Computational Chemistry

Working Paper

Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search

Fatemah Mukadum, Quan Nguyen, Daniel Adrion, Gabriel Appleby, Rui Chen, Haley Dang, Remco Chang, Roman Garnett, Steven Lopez

509

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Theoretical and Computational Chemistry

Working Paper

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Jingbai Li, Steven Lopez

137

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22 results in Steven Lopez in Authors: Steven Lopez

Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE Materials DB): An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

Cross-conjugation controls the stabilities and photophysical properties of heteroazoarene photoswitches

Photochemically-Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

22 results in Authors: Steven Lopez