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
2015
Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study
Li C, Koenigsmann C, Ding W, Rudshteyn B, Yang KR, Regan KP, Konezny SJ, Batista VS, Brudvig GW, Schmuttenmaer CA, Kim JH. Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study. Journal Of The American Chemical Society 2015, 137: 1520-1529. PMID: 25563343, DOI: 10.1021/ja5111078.Peer-Reviewed Original ResearchPhotoelectrochemical performanceInterfacial electron transferTimes higher photocatalytic activityElectron injection dynamicsMK-2 dyeStrong covalent interactionHigher photocatalytic activityOverall cell efficiencyElectron transferCovalent interactionsCrystalline nanoparticlesMethyl orangePhotocatalytic activityTime-resolved THz spectroscopyComputational studyCrystalline structureSurface areaNanoparticlesInjection dynamicsSurface atomsPhotochemical performanceDyeSurface energyMK-2Fundamental insights
2013
Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications
Rivalta I, Brudvig G, Batista V. Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications. ACS Symposium Series 2013, 1133: 203-215. DOI: 10.1021/bk-2013-1133.ch011.Peer-Reviewed Original Research
2012
Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen
Luca OR, Blakemore JD, Konezny SJ, Praetorius JM, Schmeier TJ, Hunsinger GB, Batista VS, Brudvig GW, Hazari N, Crabtree RH. Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen. Inorganic Chemistry 2012, 51: 8704-8709. PMID: 22849660, DOI: 10.1021/ic300009a.Peer-Reviewed Original ResearchOrganometallic nickel complexesTridentate pincer ligandsElectrocatalytic proton reductionThird-order rate lawOrder rate lawNickel complexesPincer ligandCatalytic responseProton reductionFaradaic yieldPincer complexesReduction electrocatalysisElectrocatalytic productionCatalytic cycleReduction cycleHydrogen economyComputational studyHydrogen productionRate lawParent compoundCatalystLigandsMechanistic insightsComplexesReactionSynthesis and computational studies of Mg complexes supported by 2,2′:6,2′′-terpyridine ligands
Guard LM, Palma JL, Stratton WP, Allen LJ, Brudvig GW, Crabtree RH, Batista VS, Hazari N. Synthesis and computational studies of Mg complexes supported by 2,2′:6,2′′-terpyridine ligands. Dalton Transactions 2012, 41: 8098-8110. PMID: 22430933, DOI: 10.1039/c2dt12426b.Peer-Reviewed Original ResearchGrignard reagentsTerpyridine ligandTridentate nitrogen ligandsDiethyl etherX-ray crystallographyDialkyl speciesTerpy ligandFree terpyridinesNitrogen ligandsAlkyl complexesAlkyl speciesCoordination planeNitrogen donorsDFT studySteric bulkTerpyridineCompounds 5aReaction conditionsMg complexesSimilar reactionComputational studyOnly productLigandsMixed halidesReagentsA tridentate Ni pincer for aqueous electrocatalytic hydrogen production
Luca O, Konezny S, Blakemore J, Colosi D, Saha S, Brudvig G, Batista V, Crabtree R. A tridentate Ni pincer for aqueous electrocatalytic hydrogen production. New Journal Of Chemistry 2012, 36: 1149-1152. DOI: 10.1039/c2nj20912h.Peer-Reviewed Original Research
2011
DDQ as an electrocatalyst for amine dehydrogenation , a model system for virtual hydrogen storage
Luca O, Wang T, Konezny S, Batista V, Crabtree R. DDQ as an electrocatalyst for amine dehydrogenation , a model system for virtual hydrogen storage. New Journal Of Chemistry 2011, 35: 998-999. DOI: 10.1039/c0nj01011a.Peer-Reviewed Original Research
2007
QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II
Sproviero EM, Shinopoulos K, Gascn J, McEvoy JP, Brudvig GW, Batista VS. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions Of The Royal Society B Biological Sciences 2007, 363: 1149-1156. PMID: 17971333, PMCID: PMC2614095, DOI: 10.1098/rstb.2007.2210.Peer-Reviewed Original ResearchConceptsOxygen-evolving centerWater moleculesSubstrate waterElectrostatic potential atomic chargesQM/MM computational studiesPhotosystem IIComputational studyX-ray crystal structureCharge transfer interactionFormal oxidation stateCyanobacterium Thermosynechococcus elongatusDioxygen formationMetal centerModel complexesOxidation stateWater exchange rateAtomic chargesMetal clustersSubstrate moleculesMn ionsCrystal structureEnergy barrierThermosynechococcus elongatusManganese ionsWater binding
2006
Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin
Gascón J, Sproviero E, Batista V. Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin. Accounts Of Chemical Research 2006, 39: 184-193. PMID: 16548507, DOI: 10.1021/ar050027t.Peer-Reviewed Original ResearchConceptsG protein-coupled receptorsRecent computational studiesPrimary photochemical eventQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsComputational studyPhotochemical eventsEnergy storage mechanismPrototypical G protein-coupled receptorX-ray structureVisual rhodopsinHigh-resolution X-ray structuresBovine visual rhodopsinWater moleculesSpectroscopic changesRetinyl chromophoreStorage mechanismActive siteMolecular rearrangementTrans isomerizationPhototransduction eventsMolecular originIndividual residuesStructural refinementPhototransduction mechanismChromophore