selected publications
-
academic article
- Structure and Functionality of Bromine Doped Graphite 2013-04-01
- Opal: a Multiscale Multicenter Simulation Package Based On Mpi-2 Protocol. International Journal of Quantum Chemistry. 111:4020-4029. 2011-12-01
- Perfect Spin-Filtering and Giant Magnetoresistance With Fe-Terminated Graphene Nanoribbon 2011-08-01
- Accurate Projected Augmented Wave Datasets for Bafe(2)As(2). New Journal of Physics. 12. 2010-12-01
- Metal-Terminated Graphene Nanoribbons. Physical Review B. 82. 2010-11-01
- Transition Metal Adatom and Dimer Adsorbed On Graphene: Induced Magnetization and Electronic Structures. Physical Review B. 81. 2010-05-01
- Manipulating I-V Characteristics of a Molecular Switch With Chemical Modifications 2010-01-01
- Molecular Dynamics Simulations of Au Penetration Through Alkanethiol Monolayers On the Au(111) Surface 2009-04-01
- Nonequilibrium Green's Function Study of Pd(4)-Cluster-Functionalized Carbon Nanotubes as Hydrogen Sensors. Physical Review B. 79. 2009-02-01
- Finding Stable Alpha-Quartz (0001) Surface Structures Via Simulations 2008-11-01
- First-Principles Determination of the Effects of Intermolecular Interactions On the Electronic Transport Through Molecular Monolayers. Physical Review B. 78. 2008-10-01
- Predictive First-Principles Simulations of Strain-Induced Phenomena At Water-Silica Nanotube Interfaces 2008-07-01
- Proximity of Antiferromagnetism and Superconductivity in Lafeaso(1-X)F(X): Effective Hamiltonian From Ab Initio Studies. Physical Review B. 77. 2008-06-01
- Determining Gap Nodal Structures in Fe-Based Superconductors: Theory of the Angle Dependence of the Low-Temperature Specific Heat in An Applied Magnetic Field. Physical Review B. 77. 2008-05-01
- Strongly Correlated Electrons in the {[}Ni(Hmp)(Roh)X](4) Single Molecule Magnet: a Dft+U Study. Physical Review Letters. 100. 2008-04-01
- First-Principles Simulations of Dissociated and Molecular H(2) Adsorption On Pd(4)-Cluster-Functionalized Carbon Nanotubes. Physical Review B. 77. 2008-01-01