Ben’s paper on computational insights into the mechanism of nitric oxide generation from S-nitrosoglutathione catalyzed by a copper metal-organic framework is published at J. Am. Chem. Soc. !
Computational insights into the mechanism of nitric oxide generation from S-nitrosoglutathione catalyzed by a copper metal-organic framework,” J. Am. Chem. Soc.!
Joe’s paper on generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes is published at J. Phys. Chem. Lett. !
Joe’s paper on Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes is published at J. Phys. Chem. Lett. !
Mathew’s paper in collaboration with Li Group on nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics is publised at J. Chem. Theory Comput. !
Mathew’s paper in collaboration with Li Group on Nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics is publised at J. Chem. Theory Comput. !
Max’s paper in collaboration with the Moore group on managing the redox potential of PCET in Grotthuss-type proton wires is published at J. Am. Chem. Soc.!
Max’s paper in collaboration with the Moore group on managing the redox potential of PCET in Grotthuss-type proton wires is published at J. Am. Chem. Soc.!
DOI: 10.1021/jacs.2c05820
Phillips’ paper in collaboration with the Raugei group on multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials is published at J. Am. Chem. Soc.!
Phillips’ paper in collaboration with the Raugei group on multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials is published at J. Am. Chem. Soc.!
DOI: 10.1021/jacs.2c05779
