@article{odbadrakh_pomorski_roland_2006, title={Ab initio band bending, metal-induced gap states, and Schottky barriers of a carbon and a boron nitride nanotube device}, volume={73}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.73.233402}, abstractNote={We have characterized the fully self-consistent electronic properties of a prototypical metal/nanotube interface using a combined nonequilibrium Green's function and density-functional-theory-based formalism, under different conditions of gate and bias voltages. Both carbon and boron nitride nanotubes between Al electrodes were considered. The electronic properties of the interface are dominated both by a dipole and by metal-induced gap states formed through the transfer of charge between the metal and the nanotube. In addition, first-principles estimates\char22{}within the local density approximation\char22{}of the Schottky barrier heights are given.}, number={23}, journal={PHYSICAL REVIEW B}, author={Odbadrakh, Khorgolkhuu and Pomorski, Pawel and Roland, Christopher}, year={2006}, month={Jun} }
 @article{sagui_pomorski_darden_roland_2004, title={Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations}, volume={120}, ISSN={["1089-7690"]}, DOI={10.1063/1.1644800}, abstractNote={It has long been known that accurate electrostatics is a key issue for improving current force fields for large-scale biomolecular simulations. Typically, this calls for an improved and more accurate description of the molecular electrostatic potential, which eliminates the artifacts associated with current point charge-based descriptions. In turn, this involves the partitioning of the extended molecular charge distribution, so that charges and multipole moments can be assigned to different atoms. As an alternate to current approaches, we have investigated a charge partitioning scheme that is based on the maximally localized Wannier functions. This has the advantage of partitioning the charge, and placing it around the molecule in a chemically meaningful manner. Moreover, higher order multipoles may all be calculated without any undue numerical difficulties. Tests on isolated molecules and water dimers, show that the molecular electrostatic potentials generated by such a Wannier-function based approach are in excellent agreement with the density functional-based calculations.}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Sagui, C and Pomorski, P and Darden, TA and Roland, C}, year={2004}, month={Mar}, pages={4530–4544} }
 @article{pomorski_roland_guo_2004, title={Quantum transport through short semiconducting nanotubes: A complex band structure analysis}, volume={70}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.70.115408}, abstractNote={With a recently developed ab initio nonequilibrium Green's function formalism, we have examined the problem of quantum transport through prototypical, short, semiconducting nanotube devices. Metallic behavior is predicted for very short nanotubes, which crosses over to semiconducting behavior as the tube length is increased. This behavior finds its origins in the evanescent modes that are present in these finite-sized systems, which cannot be ignored. A complex band structure analysis makes the contributions of these modes particularly transparent.}, number={11}, journal={PHYSICAL REVIEW B}, author={Pomorski, P and Roland, C and Guo, H}, year={2004}, month={Sep} }