2024
Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated
Zhao X, Chen Z, Yang Y. Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated. Chemical Physics Reviews 2024, 5: 041401. DOI: 10.1063/5.0226271.Peer-Reviewed Original ResearchNuclear quantum effectsDelocalization effectQM/MM approachLow barrier hydrogen bondHybrid quantum mechanics/molecular mechanicsHydrogen-bonded complexesHydrogen-bonded structureQuantum mechanics/molecular mechanicsElectrostatic embedding schemeProton sharingSolvation effectsQM/MM implementationQM methodsHydrogen bondsQM/MMQuantum effectsBonding structureNuclear-electronicBiological systemsMM methodComplex chemicalSimulating complex chemicalSolvationAccurate descriptionChemical
2006
NMR Shifts, Orbitals, and M···H−X Bonding in d8 Square Planar Metal Complexes
Zhang Y, Lewis J, Bergman R, Ellman J, Oldfield E. NMR Shifts, Orbitals, and M···H−X Bonding in d8 Square Planar Metal Complexes. Organometallics 2006, 25: 3515-3519. DOI: 10.1021/om060163h.Peer-Reviewed Original ResearchProtein backbone hydrogen bondsSquare planar metal complexesProton NMR chemical shiftsD8 square-planar complexesNMR chemical shift changesPlanar metal complexesNMR chemical shiftsHydrogen-bonded complexesSquare-planar complexesChemical shift changesCombination of DFTMetal complexesBackbone hydrogen bondsPlanar complexesChemical shiftsPt complexesDFT calculationsAIM analysisNMR shiftsHydrogen bondsPartial covalenceElectrostatic natureMetal bondingShift changesTensor orientations
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