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- Konstantin N. Kudin, Bulent Ozbas, Hannes C. Schniepp, Robert K. Prud'homme, Ilhan A. Aksay, Roberto Car
- Nano letters
- 2008

We investigate Raman spectra of graphite oxide and functionalized graphene sheets with epoxy and hydroxyl groups and Stone-Wales and 5-8-5 defects by first-principles calculations to interpret ourâ€¦ (More)

- Konstantin N. Kudin
- ACS nano
- 2008

Zigzag graphene nanoribbons with saturated edges are investigated by first principles calculations. In these structures edge carbons have either two H or two F atoms, and are of sp(3) type. Comparedâ€¦ (More)

- Hannes C. Schniepp, Konstantin N. Kudin, +4 authors Ilhan A. Aksay
- ACS nano
- 2008

We probe the bending characteristics of functionalized graphene sheets with the tip of an atomic force microscope. Individual sheets are transformed from a flat into a folded configuration. Sheetsâ€¦ (More)

- Konstantin N. Kudin, Roberto Car
- Journal of the American Chemical Society
- 2008

We report ab initio molecular dynamics simulations of hydroxide and hydronium ions near a hydrophobic interface, indicating that both ions behave like amphiphilic surfactants that stick to aâ€¦ (More)

- Roberto Improta, Vincenzo Barone, Konstantin N. Kudin, Gustavo E. Scuseria
- Journal of the American Chemical Society
- 2001

Fully quantum mechanical calculations exploiting periodic boundary conditions (PBC) have been applied to the study of four different regular structures (alpha- and 3(10)-helix, fully extended andâ€¦ (More)

- Konstantin N. Kudin, Gustavo E. Scuseria
- The Journal of chemical physics
- 2004

The evaluation of lattice sums as well as stress lattice sums encountered in the periodic fast multipole method is reinvestigated. Simple, accurate, and efficient recurrence expressions for such sumsâ€¦ (More)

- Je-Luen Li, Konstantin N. Kudin, M. Mcallister, Robert K. Prud'homme, Ilhan A. Aksay, Roberto Car
- Physical review letters
- 2006

Optical microscope images of graphite oxide (GO) reveal the occurrence of fault lines resulting from the oxidative processes. The fault lines and cracks of GO are also responsible for their muchâ€¦ (More)

- Daniel Sebastiani, Konstantin N. Kudin
- ACS nano
- 2008

Magnetic linear response properties for achiral and chiral carbon nanotubes were investigated with first-principles electronic structure methods. We have computed the magnetic shielding inside andâ€¦ (More)

- Konstantin N. Kudin, Roberto Car, Raffaele Resta
- The Journal of chemical physics
- 2005

The longitudinal linear polarizability alpha(N) of a stereoregular oligomer of size N is proportional to N in the large-N limit, provided the system is nonconducting in that limit. It has long beenâ€¦ (More)

- Edward N. Brothers, Gustavo E. Scuseria, Konstantin N. Kudin
- The journal of physical chemistry. B
- 2006

The longitudinal polarizabilities of carbon nanotubes are determined using first principles density functional theory. These results demonstrate that the polarizability per atom of a nanotube in theâ€¦ (More)