Advances and applications in the FIREBALLab initio tight-binding molecular-dynamics formalism

C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

(2011) E. Abad et al.   JOURNAL OF CHEMICAL PHYSICS

Forces and Currents in Carbon Nanostructures: Are We Imaging Atoms?

(2011) Martin Ondráček et al.   PHYSICAL REVIEW LETTERS

Interplay of Conductance, Force, and Structural Change in Metallic Point Contacts

(2011) Markus Ternes et al.   PHYSICAL REVIEW LETTERS

OpenMx: An Open Source Extended Structural Equation Modeling Framework

(2011) Steven Boker et al.   PSYCHOMETRIKA

Theoretical study of electronic and transport properties of PPy–Pt(111) and PPy–C(111):H interfaces

(2010) Wojciech Kamiński et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Barrier formation and charging energy for a variable nanogap organic molecular junction: a tip/C60/Au(111) configuration

(2010) E Abad et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Shape-Enhanced Photocatalytic Activity of Single-Crystalline Anatase TiO2(101) Nanobelts

(2010) Nianqiang Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding atomic-resolved STM images on TiO2(110)-(1 × 1) surface by DFT calculations

(2010) C Sánchez-Sánchez et al.   NANOTECHNOLOGY

Resonant inelastic charge transfer in short alanine bridges

(2010) Nikolai Sergueev et al.   PHYSICAL REVIEW B

Ordered Vacancy Network Induced by the Growth of Epitaxial Graphene on Pt(111)

(2010) G. Otero et al.   PHYSICAL REVIEW LETTERS

Mechanical Response and Energy-Dissipation Processes in Oligothiophene Monolayers Studied with First-Principles Simulations

(2010) Wojciech Kamiński et al.   TRIBOLOGY LETTERS

Visible light photocatalytic activity in nitrogen-doped TiO2 nanobelts

(2009) De Nyago Tafen et al.   APPLIED PHYSICS LETTERS

Mechanisms for DNA Charge Transport

(2009) Joseph C. Genereux et al.   CHEMICAL REVIEWS

Topics in the theory of amorphous materials

(2009) D. A. Drabold   EUROPEAN PHYSICAL JOURNAL B

Localization of Frontier Orbitals on Anatase Nanoparticles Impacts Water Adsorption

(2009) Hong Wang et al.   Journal of Physical Chemistry C

Weak dimers and soft phonons on the β-SiC(100) surface

(2009) Daniel G Trabada et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Origin of Photocatalytic Activity of Nitrogen-Doped TiO2Nanobelts

(2009) Jin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and stability of semiconductor tip apexes for atomic force microscopy

(2009) P Pou et al.   NANOTECHNOLOGY

Molecular scale energy dissipation in oligothiophene monolayers measured by dynamic force microscopy

(2009) Nicolas F Martínez et al.   NANOTECHNOLOGY

‘All-inclusive’ imaging of the rutile TiO2(110) surface using NC-AFM

(2009) Ralf Bechstein et al.   NANOTECHNOLOGY

Charging energy, self-interaction correction and transport energy gap for a nanogap organic molecular junction

(2009) E. Abad et al.   ORGANIC ELECTRONICS

Modelling energy level alignment at organic interfaces and density functional theory

(2009) F. Flores et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conductance of a conjugated molecule with carbon nanotube contacts

(2009) Nicolas A. Bruque et al.   PHYSICAL REVIEW B

Hydrogenation of semiconductor surfaces: Si-terminated cubic SiC(100) surfaces

(2009) Daniel G. Trabada et al.   PHYSICAL REVIEW B

Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes

(2009) Y. J. Dappe et al.   PHYSICAL REVIEW B

Theory of tunneling across hydrogen-bonded base pairs for DNA recognition and sequencing

(2009) Myeong H. Lee et al.   PHYSICAL REVIEW E

Mechanism of the Band Gap Opening across the Order-Disorder Transition ofSi(111)(4×1)−In

(2009) C. González et al.   PHYSICAL REVIEW LETTERS

Initial Stages of the Contact between a Metallic Tip and Carbon Nanotubes

(2009) C. González et al.   PHYSICAL REVIEW LETTERS

New Insights on Atomic-Resolution Frequency-Modulation Kelvin-Probe Force-Microscopy Imaging of Semiconductors

(2009) Sascha Sadewasser et al.   PHYSICAL REVIEW LETTERS

The Na-adsorbed Ge(001) surface: Structure and STM image simulations

(2008) Barbara Czech et al.   APPLIED SURFACE SCIENCE

Potential of mean force calculations using ab initio tight-binding molecular dynamics: Application to N–NO2 bond dissociation in DMNA and HMX

(2008) Hong Wang et al.   CHEMICAL PHYSICS LETTERS

Theoretical study of an amorphous chalcogenide surface

(2008) F. Inam et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Insights into electron tunneling across hydrogen-bonded base-pairs in complete molecular circuits for single-stranded DNA sequencing

(2008) Myeong H Lee et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The SIESTA method; developments and applicability

(2008) Emilio Artacho et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Mechanical and electrical properties of stretched clean and H-contaminated Pd-nanowires

(2008) B Pieczyrak et al.   NANOTECHNOLOGY

Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation

(2008) Gonzalo Otero et al.   NATURE

Anatase shows its reactive side

(2008) Annabella Selloni   NATURE MATERIALS

Ab initiostudy of evolution of mechanical and transport properties of clean and contaminated Au nanowires along the deformation path

(2008) Pavel Jelínek et al.   PHYSICAL REVIEW B

Local atomic and electronic structure of thePb∕Si(111)mosaic phase: STM andab initiostudy

(2008) Martin Švec et al.   PHYSICAL REVIEW B

Tip-Induced Reduction of the Resonant Tunneling Current on Semiconductor Surfaces

(2008) Pavel Jelínek et al.   PHYSICAL REVIEW LETTERS

Electronic Energy Levels of Weakly Coupled Nanostructures:C60-Metal Interfaces

(2008) Jay D. Sau et al.   PHYSICAL REVIEW LETTERS

Atomistic Origin of Urbach Tails in Amorphous Silicon

(2008) Y. Pan et al.   PHYSICAL REVIEW LETTERS

Complex Patterning by Vertical Interchange Atom Manipulation Using Atomic Force Microscopy

(2008) Y. Sugimoto et al.   SCIENCE