2018
Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO
Jiang J, Matula A, Swierk J, Romano N, Wu Y, Batista V, Crabtree R, Lindsey J, Wang H, Brudvig G. Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO. ACS Catalysis 2018, 8: 10131-10136. DOI: 10.1021/acscatal.8b02991.Peer-Reviewed Original ResearchCO Faradaic efficiencyAg/AgClBulk electrolysisMA/cm2Organic ligandsFaradaic efficiencyReductive catalysisRobust electrocatalystsPorphyrin counterpartsDFT calculationsSevere stability issuesCO2 conversionCO2 reductionReductive conditionsUnusual stabilityCatalytic stepLigand degradationTotal current densityMolecular originCurrent densityElectrocatalystsCO2 fixationLigandsObserved stabilityBioinspired study
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