Publications

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Li. J.; Lopez, S. A.* “Machine learning accelerated photodynamics simulations” Chemical Physics Reviews 2023, 4(3), 031309. DOI: 10.1063/5.0159247

46

Adrion, D.; Lopez, S. A.*  “Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches”  Organic and Biomolecular Chemistry 2023 accepted DOI: 10.1039/D3OB01298K

45

Hernández, F. J.; Cox, J. M.; Li, J.;* Crespo-Otero, R.;* and Lopez, S. A.* “Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry” J. Org. Chem. 2023, 14, accepted

44

Fehr, J. M.; Myrthil, N.; Garrison, A. L.; Price, T. W.; Lopez, S. A.*; Jasti,  R.* “Experimental and Theoretical Elucidation of SPAAC Kinetics for Strained Alkyne-Containing Cycloparaphenylenes” Chem. Sci. 2023, 14, 2839–2848

43

Oburn, S. M.; Huss, S.; Cox, J.; Gerthoffer, M. C.; Wu, S.; Biswas, A.; Murphy, M.; Crespi, V. H.; Badding, J. V.; Lopez, S. A.*  “Photochemically Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures.” J. Am. Chem. Soc. 2022, 144, 48, 22026-22034.

42

Li, J.; Lopez, S. A.* “A look inside the black box of machine learning photodynamics simulationsAccounts of Chemical Research 2022, 551972–1984.
40

Gerthoffer, M. C.; Xu, B.; Wu, S.; Cox, J.; Huss, S.; Oburn, S. M.; Lopez, S. A.; Crespi, V. H.; Badding, J. V.; Elacqua, E. Mechanistic Insights into the Pressure-Induced Polymerization of Aryl/Perfluoroaryl Co-Crystals. Polymer Chemistry 202213, 1359-1368.

39

Chang, T. Y.; Adrion, D. M.; Meyer, A. R.; Lopez, S. A*.; Garcia-Garibay, M. A.; “A green chemistry approach toward the stereospecific synthesis of densely functionalized cyclopropanes via the solid-state photodenitrogenation of crystalline 1-pyrazolines.” The Journal of Organic Chemistry 2022, 87, 2277-2288.

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Mukadum, F.; Ngyuen, Q.; Adrion, D. M.; Appleby, G.; Chen, R.; Dang, H.; Chang, R.; Garnett, R.; Lopez, S.A.*  Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active Search J. Chem. Inf. Model 202161, 5524–5534. 

35

Adrion, D. M.; Kaliakin, D. S.; Neal, P.;  Lopez, S. A.*Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State SearchJ. Phys. Chem. A. 2021125, 6474–6485

34

Cox, J. M.; Bain, M.; Kellogg, M.; Bradforth, S. E.; Lopez, S. A.*Role of the perfluoro effect in the selective photochemical isomerization of hexafluorobenzeneJ. Am. Chem. Soc. 2021, 143, 18, 7002–7012.

33

Li, J.; Reiser, P.; Eberhard, A.; Friederich, P.*; Lopez, S. A.*Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulationsChem. Sci. 2021, 12, 5302-5314

31

Boswell, B.; Mansson, C. M. F.; Cox, J. M.; Jin, Z.; Romaniuk, K. P.; Lindquist, L. C.; Cegelski, L.; Xia, Y.; Lopez, S. A.*; Burns, N. Z.* “Scalable six-step synthesis of air-stable fluorinated polyacetylene enabled by mechanochemistryNature Chemistry 2020, 13, 41-46.

30

Sorli, J.; Friederich, Gomes, G.; P.; Sanchez, B.; Lopez, S.A.; Aspuru-Guzik, A.; Loo, L. “Coronene Derivatives for Transparent Organic Photovoltaics through Inverse Materials Design” Journal of Materials Chemistry C  2020, 9, 1310-1317.

28

Pengshung, M.; Li, J.; Mukadum, F.; Lopez, S. A.*; Sletten, E. M. “Photophysical Tuning of Shortwave Infrared Flavylium Heptamethine Dyes via Substituent PlacementOrg. Lett 2020, 22, 6160–6154.

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Pengshung, M.; Neal, P.; Atallah, T. L.; Kwon, J.; Caram, J. R.; Lopez, S. A.*; Ellen M. Sletten “Silicon incorporation in polymethine dyes” Chem. Comm. 202056, 6110–6113.

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23

Donnelly, D. P.; Agar, J. N.; Lopez, S. A.*Nucleophilic substitution reactions of cyclic thiosulfinates are accelerated by hyperconjugative interactions” Chem. Sci. 201910, 5568–5575.

 
22

Williams, T.; Lopez, S. A.; Deravi, L. “A scalable method to synthesize the Xanthommatin biochrome via an electro-catalyzed oxidation of tryptophan metabolites” ACS Sustainable Chemistry & Engineering 2019, 7, 8979–8985.

 
21

Donnelly, D. P.; Dowgiallo, M. G.; Salisbury, J. P.; Aluri, K. C.; Iyengar, S.; Chaudhari, M.; Mathew, M.; Miele, I.; Auclair, J. R.; Lopez, S. A.; Manetsch, R.; Agar, J. N.  “Cyclic Thiosulfinates and Cyclic Disulfides Selectively Crosslink Thiols While Avoiding Modification of Lone Thiols” J. Am. Chem. Soc. 2018140, 7377–7380.

 
20

Breslin, V. M.; Barbour, N. A.; Dang, D.-K.; Lopez, S. A.; and Garcia-Garibay, M. A.  “Nanosecond Laser Flash Photolysis of a 6-Nitroindolinospiropyran in Solution and in Nanocrystalline Suspension Under Single Excitation Conditions” Photochem. & Photobio. Sci. 201817, 741–749.

19

Ly, J. T.; Lopez, S. A., Lin, J. B.; Kim, J.; Lee, H.; Burnett, E. K.; Zhang, L.; Aspuru-Guzik, A.; Houk, K. N.; Briseno, A. B. “Reversible and Irreversible Oxidation of Rubrene, and Implications for Device Stability” J. Mater. Chem C. 20176, 3757–3761.

18

Lin, J. B.; Jin, Y.; Lopez, S. A.; Druckerman, N.; Wheeler, S. E.; Houk, K. N. “Torsional Barriers to Rotation and Planarization in Heterocyclic Oligomers of Value in Organic Electronics” J. Chem. Theory Comput. 201713, 5624–5638.

17

Fell, J. S.; Lopez, S. A.; Higginson, C. J.; Finn, M. G.; Houk, K. N.“Theoretical Analysis of the Retro-Diels Alder Reactivity of Oxanorbornadiene Thiol and Amine Adducts” Org. Lett. 201719, 4504–4507.

16

Lopez, S. A.; Sanchez, B.; Aspuru-Guzik, A.“Design Principles and Top Non-Fullerene acceptor candidates for Organic Photovoltaics” Joule 2017, 1, 1–14.

15

Blaskovitz, J. T.; Bura, T.; Lopez, S. A.; Roy, C.; Beaupre, S.; de Goes Soares, J.; Oh, A.; Quinn, J.; Li, Y.; Aspuru-Guzik, A.; Leclerc, M. “A study of the Degree of Fluorination in Regioregular Pol(3-hexylthiophene)” Macromolecules 201750, 162–174.

14

Yavuz, I.; Lopez, S. A.Understanding Dispersive Charge-Transport in Crystalline Organic SemiconductorsPhys. Chem. Chem. Phys. 2017, 19, 231–236.

13

Cherniawski, B. P.; Lopez, S. A.; Burnett, E. K.; Yavuz, I.; Zhang, L.; Parkin, S.; Houk, K.N.; Briseno, A. L. “The Effect of Hexyl Side Chains on Molecular Conformations, Crystal Packing, and Charge Transport of Oligothiophenes” J. Mater. Chem. C 20164, 11238-11243.

12

Yavuz, I.; Lopez, S. A.; Lin, J.; Houk, K. N. “Quantitative Prediction of Morphology and Electron Transport in Crystal and Disordered Organic Semiconductors” J. Mater. Chem. C 201719, 231–236.

11

Lopez, S. A.;Pyzer-Knapp, E. O.*; Simm, G. N.; Lutzow, T.; Li, K.; Seress, L. R.; Hachmann, J.; Aspuru-Guzik, A. “The Harvard organic photovoltaic dataset” Scientific Data 3:160086

10

Chung, T. S.; Lopez, S. A.; Houk, K. N.; Garcia-Garibay, M. A. “Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of Δ2-1,2,3-Triazolines” Org. Lett201517, 4568–4571.

9

Honda, K.*; Lopez, S.A.*; Mikami, K.; Houk, K. N. “Mono-, di, and TrifluoroalkylSubstitutent Effects on the Torquoselectivities of Cyclobutene and Oxetene Electrocyclic Ring Openings” J. Org. Chem201580, 11768–11772

8

Xie, S.*; Lopez, S. A.*; Ramström, O.; Yan, M. “1,3-Dipolar Cycloaddition Reactivities of Perfluorinated Aryl Azides with Enamines and Strained Dipolarophiles” J. Am. Chem. Soc2014137, 2958–2966.

7

Lopez, S. A.; Pourati, M.; Gais, H.-J.; Houk, K. N. “How torsional effects cause attack at sterically crowded concave faces of bicyclic alkenes” J. Org. Chem. 201479, 8304–8312.

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5

Kamber, D. N.; Nazarova, L. A.; Liang, Y.; Lopez, S. A.; Patterson, D. M.; Shih, H-W.; Houk, K. N.; Prescher, J. A. “Isomeric Cyclopropenes Exhibit Unique Bioorthogonal Reactivities” J. Am. Chem. Soc2013135, 13680–13683.

4

Lopez, S. A.; Munk, M. E.; Houk, K. N. “Mechanisms and Transition States of 1,3-Dipolar Cycloadditions of Phenyl Azide with Enamines: A Computational Analysis” J. Org. Chem. 201378, 1576–1582.

2

Liang, Y; Mackey, J.; Lopez, S. A.; Liu, F.; Houk, K. N. ; “Control and Design of Mutual Orthogonality in Bioorthogonal Cycloadditions”  J. Am. Chem. Soc2012134, 17904–17907.

1

Lopez, S. A.; Mickley, A.; Grinberg, K.; Zhang, W.; Dai, Z. “Multi-mode Selective Detection of Mercury by Chiroptical Fluorescent Sensors Based on Methionine/Cysteine” Chirality 201123, 916–920.