2020
Ionic cross-linked polyvinyl alcohol tunes vitrification and cold-crystallization of sugar alcohol for long-term thermal energy storage
Yazdani M, Etula J, Zimmerman J, Seppälä A. Ionic cross-linked polyvinyl alcohol tunes vitrification and cold-crystallization of sugar alcohol for long-term thermal energy storage. Green Chemistry 2020, 22: 5447-5462. DOI: 10.1039/d0gc01427c.Peer-Reviewed Original ResearchX-ray diffractionDifferential scanning calorimetryPolyvinyl alcoholThermogravimetric analysisPhase change materialElectron microscopy-energy dispersive X-ray spectroscopyCross-linked polyvinyl alcoholStrong intermolecular interactionsDispersive X-ray spectroscopyUnique propertiesCross-linked matrixMaterials unique propertiesX-ray spectroscopyHydrogen bondingIntermolecular interactionsCross linkerOptical microscopyPolymeric matrixUndesired crystallizationFourier transformScanning calorimetryNew sustainable materialsChange materialsPVA matrixThermal stability
2019
Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II
Reiss K, Morzan U, Grigas A, Batista V. Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II. Inorganics 2019, 7: 39. DOI: 10.3390/inorganics7030039.Peer-Reviewed Original ResearchOxygen-evolving complexWater network dynamicsMolecular dynamics simulationsPhotosystem IICatalytic performanceHydrogen bondingProtein environmentLarge ionsS2 stateDynamics simulationsLarge channelsProton translocationWater diffusionComplexesPSII assemblyEigenvector centrality analysisWater networkGreat interestWater channelsDynamical natureBondingIonsWater transportMajor channelChloride
2018
Some crystal growth strategies for diffraction structure studies of iridium complexes
Sharninghausen L, Sinha S, Shopov D, Brudvig G, Crabtree R. Some crystal growth strategies for diffraction structure studies of iridium complexes. Inorganica Chimica Acta 2018, 480: 183-188. DOI: 10.1016/j.ica.2018.05.017.Peer-Reviewed Original ResearchHydrogen bonding groupsHigher oxidation statesCrystal growth strategiesLarge enough crystalsCluster anionsIr complexesCluster cationsIridium complexesHydrogen bondingOxidation stateStandard crystallization methodsGel methodBonding groupsEnough crystalsCrystallization methodStructure studiesComplexesNeutron diffractionAnionsCationsHydrideBondingDiolDiffractionButane
2016
Surface-Induced Anisotropic Binding of a Rhenium CO2‑Reduction Catalyst on Rutile TiO2(110) Surfaces
Ge A, Rudshteyn B, Psciuk B, Xiao D, Song J, Anfuso C, Ricks A, Batista V, Lian T. Surface-Induced Anisotropic Binding of a Rhenium CO2‑Reduction Catalyst on Rutile TiO2(110) Surfaces. The Journal Of Physical Chemistry C 2016, 120: 20970-20977. DOI: 10.1021/acs.jpcc.6b03165.Peer-Reviewed Original ResearchVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsDensity functional theory levelFrequency generation spectroscopyHigh surface coverageProper hydrogen bondingHydrogen bondingCarboxylate groupsSingle-crystalline TiO2Water moleculesGeneration spectroscopyTheory levelSurface coverageSFG intensityOptical anisotropyIsotropic distributionAnisotropic distributionRing angleCatalystNearest-neighbor effectsMoleculesPlane rotationSurfaceTilt angle
2015
Regio- and Diastereoselective Synthesis of Highly Substituted, Oxygenated Piperidines from Tetrahydropyridines
Chen S, Mercado BQ, Bergman RG, Ellman JA. Regio- and Diastereoselective Synthesis of Highly Substituted, Oxygenated Piperidines from Tetrahydropyridines. The Journal Of Organic Chemistry 2015, 80: 6660-6668. PMID: 26098485, PMCID: PMC4496584, DOI: 10.1021/acs.joc.5b00816.Peer-Reviewed Original ResearchConceptsEpoxidation reagentsDiastereoselective epoxidationPendant carboxylic acid groupsCarboxylic acid groupsRing-opening methodHydrogen bondingAcid groupsDiastereoselective synthesisTetrafluorobenzoic acidSteric effectsAmino groupsHindered faceHigh regioselectivityEpoxidationPiperidineReagentsSynthesisAcidRegioRegioselectivitySubstitutedBondingEpoxidesCarbonAlcoholPhotoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step
Ertem M, Kharche N, Batista V, Hybertsen M, Tully J, Muckerman J. Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step. ACS Catalysis 2015, 5: 2317-2323. DOI: 10.1021/acscatal.5b00054.Peer-Reviewed Original ResearchWater oxidation mechanismElectron transfer stepWater oxidationProton transferFree energy changeElectron transferProton-coupled electron transfer stepsOxidation mechanismOverall water splitting reactionAb initio molecular dynamicsPhotoinduced water oxidationHydrogen bonding interactionsRadical ion intermediatesFirst solvation shellWater splitting reactionInitio molecular dynamicsPhotoelectrochemical water splittingCluster model approachPCET stepsProton reductionBonding interactionsSplitting reactionWater dissociationHydrogen bondingSolvation shell
2006
Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations
Acevedo O, Jorgensen WL, Evanseck JD. Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations. Journal Of Chemical Theory And Computation 2006, 3: 132-138. PMID: 26627159, DOI: 10.1021/ct6002753.Peer-Reviewed Original ResearchQM/MM simulationsIonic liquidsEMI cationTransition stateMM simulationsOPLS-AA force field parametersQM/MM calculationsBasic ionic liquidFree energy perturbation calculationsReaction rateHydrogen bond donorForce field parametersLewis acid effectRelative rate enhancementKey stationary pointsSolute-solvent interactionsEndo/exo ratioAcidic meltsBond donorHydrogen bondingMM calculationsWater moleculesAqueous solutionHydrogen bondsElectrostatic interactionsMolecular Recognition in the Selective Oxygenation of Saturated C-H Bonds by a Dimanganese Catalyst
Das S, Incarvito CD, Crabtree RH, Brudvig GW. Molecular Recognition in the Selective Oxygenation of Saturated C-H Bonds by a Dimanganese Catalyst. Science 2006, 312: 1941-1943. PMID: 16809537, DOI: 10.1126/science.1127899.Peer-Reviewed Original ResearchConceptsHydrogen bondingMolecular recognitionH bondsCarboxylic acid groupsMolecular recognition elementsSynthetic catalystsSaturated CKemp's triacidSelective oxygenationCOOH groupRegioselective functionalizationH activationHigh selectivityAcid groupsRecognition groupReactive centerRecognition elementCatalystTriacidOrient substratesSelectivityBondingBondsControl experimentsSubstrateIntermolecular Forces in the Self‐Assembly of Peptide Amphiphile Nanofibers
Stendahl J, Rao M, Guler M, Stupp S. Intermolecular Forces in the Self‐Assembly of Peptide Amphiphile Nanofibers. Advanced Functional Materials 2006, 16: 499-508. DOI: 10.1002/adfm.200500161.Peer-Reviewed Original ResearchPeptide amphiphile moleculesMultiple non-covalent interactionsNon-covalent interactionsCircular dichroism spectroscopyPeptide amphiphile nanofibersGel mechanical propertiesHydration of counterionsVan der WaalsThree-dimensional networkSelf-AssemblyHydrogen bondingMacroscopic gelsSupramolecular nanofibersAqueous mediaHydrophobic forcesIntermolecular forcesPA moleculesAmphiphile moleculesBulk physical propertiesIonic bridgingAmphiphile nanofibersOscillatory rheologyElectronic structureDer WaalsCounterion screening
2004
Relationship between Side Chain Structure and 14-Helix Stability of β3-Peptides in Water
Kritzer JA, Tirado-Rives J, Hart SA, Lear JD, Jorgensen WL, Schepartz A. Relationship between Side Chain Structure and 14-Helix Stability of β3-Peptides in Water. Journal Of The American Chemical Society 2004, 127: 167-178. PMID: 15631466, PMCID: PMC2873033, DOI: 10.1021/ja0459375.Peer-Reviewed Original ResearchConceptsAlpha-helix foldingSide chain structureChain structureSolution-phase calculationsClass of foldamersSide-chain hydrogen bondingSide-chain carbonsAlpha-amino acidsHydrogen bondingΒ3‐PeptidesMacromolecular targetsChain carbonsRational designSuch moleculesConsiderable current interestDiverse functionalitiesFoldamersAlpha-helix propensityPolymersExperimental trendsAmino acidsSimilar versatilityAcidHomothreonineStructureStructural Basis for the Activity of Drugs that Inhibit Phosphodiesterases
Card GL, England BP, Suzuki Y, Fong D, Powell B, Lee B, Luu C, Tabrizizad M, Gillette S, Ibrahim PN, Artis DR, Bollag G, Milburn MV, Kim SH, Schlessinger J, Zhang KY. Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases. Structure 2004, 12: 2233-2247. PMID: 15576036, DOI: 10.1016/j.str.2004.10.004.Peer-Reviewed Original ResearchConceptsHigh-resolution crystal structuresInvariant glutamineHydrogen bondingCatalytic domainStructural basisStructural insightsIsoform-selective inhibitorsHydrolysis of cAMPHydrophobic residuesInhibitor bindingActive siteCrystal structureCocrystal structureHydrophobic clampLarge familyDifferent inhibitorsPhosphodiesterasesVariety of diseasesSelective PDE inhibitorsInhibitorsActivity of drugsPDE inhibitorsBondingEnzymeResidues
2003
Probing Hydrogen Bonding in a DNA Triple Helix Using Protium−Deuterium Fractionation Factors
Coman D, Russu IM. Probing Hydrogen Bonding in a DNA Triple Helix Using Protium−Deuterium Fractionation Factors. Journal Of The American Chemical Society 2003, 125: 6626-6627. PMID: 12769560, DOI: 10.1021/ja034223b.Peer-Reviewed Original Research
1995
Long range H-bond specific interactions between nucleosides
Pincet F, Perez E, Lebeau L, Mioskowski C. Long range H-bond specific interactions between nucleosides. Physical Chemistry Chemical Physics 1995, 91: 4329-4330. DOI: 10.1039/ft9959104329.Peer-Reviewed Original Research
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