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Photophysical Tuning of Shortwave Infrared Flavylium Heptamethine Dyes via Substituent Placement

Organic letters, 2020-08, Vol.22 (15), p.6150-6154

2020

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Control and Design of Mutual Orthogonality in Bioorthogonal Cycloadditions

Journal of the American Chemical Society, 2012-10, Vol.134 (43), p.17904-17907

2012

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Mechanochemical synthesis of an elusive fluorinated polyacetylene

Nature chemistry, 2021-01, Vol.13 (1), p.41-46

2021

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Alkene Distortion Energies and Torsional Effects Control Reactivities, and Stereoselectivities of Azide Cycloadditions to Norbornene and Substituted Norbornenes

Journal of organic chemistry, 2013-03, Vol.78 (5), p.1778-1783

2013

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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

Journal of organic chemistry, 2022-03, Vol.87 (5), p.2277-2288

2022

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Mono‑, Di‑, and Trifluoroalkyl Substituent Effects on the Torquoselectivities of Cyclobutene and Oxetene Electrocyclic Ring Openings

Journal of organic chemistry, 2015-12, Vol.80 (23), p.11768-11772

2015

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The Harvard organic photovoltaic dataset

Scientific data, 2016-09, Vol.3 (1), p.160086-160086, Article 160086

2016

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A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene)

Macromolecules, 2017-01, Vol.50 (1), p.162-174

2017

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A Sustainable Route To Synthesize the Xanthommatin Biochrome via an Electro-catalyzed Oxidation of Tryptophan Metabolites

ACS sustainable chemistry & engineering, 2019-05, Vol.7 (9), p.8979-8985

2019

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A Look Inside the Black Box of Machine Learning Photodynamics Simulations

Accounts of chemical research, 2022-07, Vol.55 (14), p.1972-1984

2022

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Theoretical Analysis of the Retro-Diels–Alder Reactivity of Oxanorbornadiene Thiol and Amine Adducts

Organic letters, 2017-09, Vol.19 (17), p.4504-4507

2017

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Excited‐State Distortions Promote the Photochemical 4π‐Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations

Chemistry : a European journal, 2022-07, Vol.28 (38), p.e202200651-n/a

2022

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Substituent Effects on Rates and Torquoselectivities of Electrocyclic Ring-Openings of N‑Substituted 2‑Azetines

Journal of organic chemistry, 2014-07, Vol.79 (13), p.6189-6195

2014

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Machine-Learning Photodynamics Simulations Uncover the Role of Substituent Effects on the Photochemical Formation of Cubanes

Journal of the American Chemical Society, 2021-12, Vol.143 (48), p.20166-20175

2021

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Multiconfigurational Calculations and Nonadiabatic Molecular Dynamics Explain Tricyclooctadiene Photochemical Chemoselectivity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (38), p.7623-7632

2020

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

Journal of organic chemistry, 2021-03, Vol.86 (5), p.4061-4070

2021

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Molecular Recognition and Band Alignment in 3D Covalent Organic Frameworks for Cocrystalline Organic Photovoltaics

Journal of physical chemistry. C, 2020-04, Vol.124 (17), p.9126-9133

2020

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Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches

Organic & biomolecular chemistry, 2023-09, Vol.21 (36), p.7351-7357

2023

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

Organic & biomolecular chemistry, 2022-08, Vol.2 (3), p.5989-5998

2022

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Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Chemical science (Cambridge), 2021-04, Vol.12 (14), p.532-5314

2021

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-07, Vol.125 (29), p.6474-6485

2021

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1,3-Dipolar Cycloaddition Reactivities of Perfluorinated Aryl Azides with Enamines and Strained Dipolarophiles

Journal of the American Chemical Society, 2015-03, Vol.137 (8), p.2958-2966

2015

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Multiconfigurational photodynamics simulations reveal the mechanism of photodecarbonylations of cyclopropenones in explicit aqueous environments

Chemical science (Cambridge), 2023-11, Vol.14 (45), p.1325-13218

2023

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

The journal of physical chemistry letters, 2019-11, Vol.10 (21), p.6835-6841

2019

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Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active Search

Journal of chemical information and modeling, 2021-11, Vol.61 (11), p.5524-5534

2021

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Photophysical Tuning of Shortwave Infrared Flavylium Heptamethine Dyes via Substituent Placement

Control and Design of Mutual Orthogonality in Bioorthogonal Cycloadditions

Mechanochemical synthesis of an elusive fluorinated polyacetylene

Alkene Distortion Energies and Torsional Effects Control Reactivities, and Stereoselectivities of Azide Cycloadditions to Norbornene and Substituted Norbornenes

A Green Chemistry Approach toward the Stereospecific Synthesis of Densely Functionalized Cyclopropanes via the Solid-State Photodenitrogenation of Crystalline 1‑Pyrazolines

Mono‑, Di‑, and Trifluoroalkyl Substituent Effects on the Torquoselectivities of Cyclobutene and Oxetene Electrocyclic Ring Openings

The Harvard organic photovoltaic dataset

A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene)

A Sustainable Route To Synthesize the Xanthommatin Biochrome via an Electro-catalyzed Oxidation of Tryptophan Metabolites

A Look Inside the Black Box of Machine Learning Photodynamics Simulations

Theoretical Analysis of the Retro-Diels–Alder Reactivity of Oxanorbornadiene Thiol and Amine Adducts

Excited‐State Distortions Promote the Photochemical 4π‐Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations

Substituent Effects on Rates and Torquoselectivities of Electrocyclic Ring-Openings of N‑Substituted 2‑Azetines

Machine-Learning Photodynamics Simulations Uncover the Role of Substituent Effects on the Photochemical Formation of Cubanes

Multiconfigurational Calculations and Nonadiabatic Molecular Dynamics Explain Tricyclooctadiene Photochemical Chemoselectivity

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

Molecular Recognition and Band Alignment in 3D Covalent Organic Frameworks for Cocrystalline Organic Photovoltaics

Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches

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

Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

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

1,3-Dipolar Cycloaddition Reactivities of Perfluorinated Aryl Azides with Enamines and Strained Dipolarophiles

Multiconfigurational photodynamics simulations reveal the mechanism of photodecarbonylations of cyclopropenones in explicit aqueous environments

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

Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active Search

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