2017
Mechanistic study of CO/CO2 conversion catalyzed by a biomimetic Ni(II)‐iminothiolate complex
Wu Y, Rudshteyn B, Warnke I, Xiao D, Batista V. Mechanistic study of CO/CO2 conversion catalyzed by a biomimetic Ni(II)‐iminothiolate complex. International Journal Of Quantum Chemistry 2017, 118 DOI: 10.1002/qua.25555.Peer-Reviewed Original Research
2016
Formate to Oxalate: A Crucial Step for the Conversion of Carbon Dioxide into Multi‐carbon Compounds
Lakkaraju P, Askerka M, Beyer H, Ryan C, Dobbins T, Bennett C, Kaczur J, Batista V. Formate to Oxalate: A Crucial Step for the Conversion of Carbon Dioxide into Multi‐carbon Compounds. ChemCatChem 2016, 8: 3453-3457. DOI: 10.1002/cctc.201600765.Peer-Reviewed Original ResearchMulti-carbon compoundsDensity functional theory calculationsSelective catalytic conversionIndustrial-scale synthesisFunctional theory calculationsChain reaction mechanismCatalytic performanceIon catalystAlkali formateIon catalysisConversion of formateBond formationCatalytic conversionQuantitative conversionIon intermediateReaction conditionsRaman spectroscopyTheory calculationsReaction mechanismCatalytic mechanismSodium hydrideOxalate saltsSodium formateFormateEfficient conversion
2012
Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
Konezny S, Doherty M, Luca O, Crabtree R, Soloveichik G, Batista V. Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes. The Journal Of Physical Chemistry C 2012, 116: 6349-6356. DOI: 10.1021/jp300485t.Peer-Reviewed Original ResearchTransition metal complexesRedox potentialActive transition metal complexesThird-row transition metal complexesCyclic voltammetry measurementsDensity functional theoryNew electrocatalystsRedox propertiesRedox coupleVoltammetry measurementsWorking electrodesElectrochemical measurementsNonaqueous solventsCatalytic mechanismFunctional theorySolventComplexesInternal referenceQuantitative theoretical predictionTypical experimental errorsExperimental conditionsElectrocatalystsElectrolyteElectrodeExperimental error
2007
Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. Current Opinion In Structural Biology 2007, 17: 173-180. PMID: 17395452, DOI: 10.1016/j.sbi.2007.03.015.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexPhotosystem IIWater oxidationOEC of PSIIQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsPhotocatalytic water oxidationGreen plant chloroplastsX-ray crystallographyX-ray absorption fine structure measurementsProcess of photosynthesisAmino acid residuesAbsorption fine structure measurementsExtended X-ray absorption fine structure (EXAFS) measurementsIntrinsic electronic propertiesComputational structural modelsFine structure measurementsOEC modelsAvailable mechanistic dataProtein environmentThylakoid membranesCatalytic mechanismX-ray diffraction modelElectronic propertiesInternal membranesCatalytic center
2005
The mechanism of photosynthetic water splitting
McEvoy J, Gascon J, Batista V, Brudvig G. The mechanism of photosynthetic water splitting. Photochemical & Photobiological Sciences 2005, 4: 940-949. PMID: 16307106, DOI: 10.1039/b506755c.Peer-Reviewed Original ResearchConceptsProtein complex photosystem IIOxygen-evolving complexWater splittingPhotosynthetic water splittingGreen plant chloroplastsMolecular mechanics calculationsPhotosynthetic light reactionsRecent experimental resultsElectron transfer pathwayX-ray crystallographic modelSource of electronsProton concentration gradientPlant chloroplastsProduct protonsMechanics calculationsOxygenic photosynthesisDioxygen gasThylakoid lumenAerobic lifeElectronsThylakoid membranesCatalytic mechanismChemical energyPhotosystem IIManganese ions