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The Effect of Counterions on the Interactions of Charged Oligothiophenes
Nicholas E. Singh-Miller, Damian A. Scherlis, Nicola Marzari
The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counteri…
Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
Heather J. Kulik, Matteo Cococcioni, Damian A. Scherlis +1
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations…
Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes
Young-Su Lee, Nicola Marzari
We identify a class of covalent functionalizations that preserves or controls the conductance of single-walled metallic carbon nanotubes. [2+1] cycloadditions can induce bond cleav…
Realistic, quantitative descriptions of electron-transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics
P. H. -L. Sit, Matteo Cococcioni, Nicola Marzari
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their sur…
Exponential localization of Wannier functions in insulators
Christian Brouder, Gianluca Panati, Matteo Calandra +2
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture.…
Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in alpha-AgI
Brandon C. Wood, Nicola Marzari
Using extensive first-principles molecular dynamics calculations, we characterize the superionic phase transition and the lattice and electronic structures of the archetypal Type-I…