2024
Site-specific template generative approach for retrosynthetic planning
Shee Y, Li H, Zhang P, Nikolic A, Lu W, Kelly H, Manee V, Sreekumar S, Buono F, Song J, Newhouse T, Batista V. Site-specific template generative approach for retrosynthetic planning. Nature Communications 2024, 15: 7818. PMID: 39251606, PMCID: PMC11385523, DOI: 10.1038/s41467-024-52048-4.Peer-Reviewed Original ResearchComplexity of chemical spaceRetrosynthetic planningGenerative machine learning methodsChemical spaceTarget compoundsChemical transformationsChemical synthesisReaction templatesSynthetic pathwaySmall moleculesGenerative machine learningMoleculesReactionMachine learning methodsSynthesisUser selectionSynthonsLearning methodsMachine learningGeneration approachReactantsRetrosynthesisInterconversionCompoundsPhotoelectrochemical Urea Synthesis from Nitrate and Carbon Dioxide on GaN Nanowires
Dong W, Menzel J, Ye Z, Navid I, Zhou P, Yang K, Batista V, Mi Z. Photoelectrochemical Urea Synthesis from Nitrate and Carbon Dioxide on GaN Nanowires. ACS Catalysis 2024, 14: 2588-2596. DOI: 10.1021/acscatal.3c04264.Peer-Reviewed Original ResearchAg cocatalystC-N couplingReversible hydrogen electrodeSemiconductor photoelectrodesFaradaic efficiencyHydrogen electrodeReduction reactionSolar lightCatalytic activityGaN nanowiresTheoretical calculationsCocatalystCarbon dioxideOptimal conditionsNanowiresSynthesisConversion to nitriteSelectivity of ureaSynthesize ureaPhotoelectrodePhotoelectrochemicalDioxideUreaNitrateControl experiments
2022
Protein nanowires with tunable functionality and programmable self-assembly using sequence-controlled synthesis
Shapiro DM, Mandava G, Yalcin SE, Arranz-Gibert P, Dahl PJ, Shipps C, Gu Y, Srikanth V, Salazar-Morales AI, O’Brien J, Vanderschuren K, Vu D, Batista VS, Malvankar NS, Isaacs FJ. Protein nanowires with tunable functionality and programmable self-assembly using sequence-controlled synthesis. Nature Communications 2022, 13: 829. PMID: 35149672, PMCID: PMC8837800, DOI: 10.1038/s41467-022-28206-x.Peer-Reviewed Original ResearchConceptsProtein nanowiresElectronic functionalityChemical-based synthesisConductive protein nanowiresSequence-controlled synthesisHigh electronic conductivityGold nanoparticlesSite-specific conjugationSynthetic chemistryTunable functionalityElectronic conductivityTunable propertiesAttractive biomaterialNonstandard amino acidsSynthetic biologyNanowiresBiomaterialsProtein materialSynthesisAtomic structureMost biomaterialsIncorporation of tryptophanFunctionalityConductivityNanoparticles
2021
Development of an Enantioselective Synthesis of (−)-Euonyminol
Tomanik M, Xu Z, Guo F, Wang Z, Yang KR, Batista VS, Herzon SB. Development of an Enantioselective Synthesis of (−)-Euonyminol. The Journal Of Organic Chemistry 2021, 86: 17011-17035. PMID: 34784213, DOI: 10.1021/acs.joc.1c02167.Peer-Reviewed Original ResearchConceptsTrig cyclizationSuccessful synthetic strategyEnantioselective synthetic routeDihydro-β-agarofuran sesquiterpenesLate-stage intermediatesΑ-ketol rearrangementSynthetic routeSynthetic strategyDiol residuesOxidation stateFirst-generation approachRadical cyclizationImproved synthesisEnantioselective synthesisAllylic alcoholsOpening reactionUnsaturated ketonesSynthetic sequenceEuonyminolComputational studyCyclizationMacrocyclic alkaloidsSynthesisCathedulinsKey step
2017
Linker Length-Dependent Electron-Injection Dynamics of Trimesitylporphyrins on SnO2 Films
Lee S, Regan K, Hedström S, Matula A, Chaudhuri S, Crabtree R, Batista V, Schmuttenmaer C, Brudvig G. Linker Length-Dependent Electron-Injection Dynamics of Trimesitylporphyrins on SnO2 Films. The Journal Of Physical Chemistry C 2017, 121: 22690-22699. DOI: 10.1021/acs.jpcc.7b07855.Peer-Reviewed Original ResearchDye-sensitized photoelectrochemical cellsElectron injection dynamicsPhotoelectrochemical cellsLinker lengthMetal oxide filmsMolecular photosensitizersPorphyrin coreAnchor groupsElectron acceptorInjection dynamicsLinkerSnO2 filmsOxide filmsFilmsTerphenyleneSystematic studyPhenylenePorphyrinsBiphenyleneSpectroscopyComputational modelingAcceptorPhotosensitizerSynthesisOxide
2011
Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization
Xiao D, Martini LA, Snoeberger RC, Crabtree RH, Batista VS. Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization. Journal Of The American Chemical Society 2011, 133: 9014-9022. PMID: 21553881, DOI: 10.1021/ja2020313.Peer-Reviewed Original ResearchDye-sensitized solar cellsSolar cellsDesign of sensitizersInterfacial electron injectionHomogeneous catalysisMolecular sensitizersTiO2 sensitizationLigand designSpectroscopic characterizationCoumarin dyesMolecular structureAqueous conditionsMolecular adsorbatesPhotoabsorption propertiesSolar lightMolecular frameworkRobust attachmentElectron injectionSensitization propertiesImproved sensitizationSynthesisSensitizersInverse design methodologyPractical applicationsCatalysis