2018
Photoexcited radical anion super-reductants for solar fuels catalysis
La Porte N, Martinez J, Chaudhuri S, Hedström S, Batista V, Wasielewski M. Photoexcited radical anion super-reductants for solar fuels catalysis. Coordination Chemistry Reviews 2018, 361: 98-119. DOI: 10.1016/j.ccr.2018.01.018.Peer-Reviewed Original ResearchMetal centerCarbon-neutral energy economyCharge-separated lifetimeSolar fuel catalysisReduction of CO2Catalytic transformationsRadical anionFuel catalysisElectron transferImportant reactionsRedox potentialActive complexGlobal energy demandExcitation wavelengthSolar spectrumCarbon dioxideLargest possible portionReactionNsRylenediimidesCatalysisEnergy economyAnionsSolar energyChromophore
2011
The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe
Prémont-Schwarz M, Xiao D, Batista V, Nibbering E. The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe. The Journal Of Physical Chemistry A 2011, 115: 10511-10516. PMID: 21851092, DOI: 10.1021/jp207642k.Peer-Reviewed Original ResearchDensity functional theoryFemtosecond mid-infrared spectroscopySolvatochromic effectH stretching modeB3LYP/TZVPVibrational frequency shiftsMid-infrared spectroscopyNuclear rearrangementsFrequency shiftPerturbative approachFunctional theoryDielectric responseStretching modeDielectric probeTZVP levelTheoretical modelPhotoacidSpectroscopyTZVPStateChromophoreTheoryProbeAgreementMode
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
2005
QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin
Gascón J, Sproviero E, Batista V. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal Of Chemical Theory And Computation 2005, 1: 674-685. PMID: 26641690, DOI: 10.1021/ct0500850.Peer-Reviewed Original ResearchGauge independent atomic orbital (GIAO) methodQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsSolid-state NMR experimentsQM/MM studyDensity functional theory B3LYP/6Nuclear magnetic resonance spectraNMR chemical shiftsFirst-principles interpretationLevel of theoryMagnetic resonance spectraAtomic orbitals methodNMR spectroscopyChemical shiftsMM studyNMR experimentsRetinyl chromophoreAb initioOrbital methodResonance spectraAtomistic modelVisual rhodopsinChromophoreField calculationsPrototypical G protein-coupled receptorB3LYP/6