Adsorption of Small Palladium Clusters on the Relaxed α-Al2O3(0001) Surface
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June 2003 |
Nitroaromatic Actuation of Mitochondrial Bioelectrocatalysis for Self-Powered Explosive Sensors
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November 2008 |
Electronic Band Structure of Al2O3, with Comparison to Alon and AIN
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March 1990 |
Adsorption of Cu and Pd on α-Al2O3(0001) surfaces with different stoichiometries
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December 2001 |
Van der Waals Density Functional for General Geometries
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January 2004 |
Defect states at organic–inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface
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July 2015 |
Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate
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August 2013 |
Interfacial processes in the dye-sensitized solar cell
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July 2004 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Detection of Explosives with a Fluorescent Nanofibril Film
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May 2007 |
Sensitivity gains in chemosensing by lasing action in organic polymers
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April 2005 |
A Fluorescence Turn-On Mechanism to Detect High Explosives RDX and PETN
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June 2007 |
Attogram Sensing of Trinitrotoluene with a Self-Assembled Molecular Gelator
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March 2012 |
Electron paramagnetic resonance of porous silicon: Observation and identification of conduction-band electrons
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June 1997 |
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
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September 2007 |
Nitrogen-Doped Titanium Dioxide as Visible-Light-Sensitive Photocatalyst: Designs, Developments, and Prospects
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May 2014 |
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO 2
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May 2007 |
Size and habit evolution of PETN crystals—a lattice Monte Carlo study
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June 2006 |
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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December 2012 |
First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-dinitroethylene (FOX-7) Molecules on the Al(111) Surface
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July 2003 |
Structure and function of a novel antioxidant peptide from the skin of tropical frogs
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February 2018 |
Selective Response of Mesoporous Silicon to Adsorbants with Nitro Groups
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January 2012 |
New Microporous Metal−Organic Framework Demonstrating Unique Selectivity for Detection of High Explosives and Aromatic Compounds
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March 2011 |
Experimental and TD-DFT Study of Optical Absorption of Six Explosive Molecules: RDX, HMX, PETN, TNT, TATP, and HMTD
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March 2013 |
Amine-Capped ZnS−Mn 2+ Nanocrystals for Fluorescence Detection of Trace TNT Explosive
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May 2008 |
Porous Shape Persistent Fluorescent Polymer Films: An Approach to TNT Sensory Materials
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June 1998 |
Detection of Nitroaromatic Explosives Based on Photoluminescent Polymers Containing Metalloles
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April 2003 |
Discrimination of Nitroaromatics and Explosives Mimics by a Fluorescent Zn(salicylaldimine) Sensor Array
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April 2008 |
Development of a New s-Tetrazine-Based Copolymer for Efficient Solar Cells §
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September 2010 |
A microsensor for trinitrotoluene vapour
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October 2003 |
Recent Advances in Trace Explosives Detection Instrumentation
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March 2007 |
Model of the photostimulated fragmentation of PETN molecules in selective photoinitiation
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October 2011 |
Laser Initiation of Energetic Materials: Selective Photoinitiation Regime in Pentaerythritol Tetranitrate
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March 2011 |
Understanding Limits of the Thermal Mechanism of Laser Initiation of Energetic Materials
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November 2012 |
Topography of Photochemical Initiation in Molecular Materials
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November 2013 |
Energies of Electronic Transitions of Pentaerythritol Tetranitrate Molecules and Crystals
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April 2014 |
First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-dinitroethylene (FOX-7) Molecules on the α-Al2O3(0001) Surface
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January 2005 |
Electronic structure of molecular crystals containing edge dislocations
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May 2001 |
Radiation-induced point defects in simple oxides
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May 1998 |
Theoretical study of bulk and surface oxygen and aluminum vacancies in
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February 2004 |
The kinetics and mechanism of doped corundum structure formation in an water fluid
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December 2009 |
Ultraviolet absorption spectrum of pentaerythritol tetranitrate
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March 1973 |
First-principles study of the optical transitions ofFcenters in the bulk and on the (0001) surface ofα−Al2O3
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August 2005 |
Optical Absorption Energies of Molecular Defects in Pentaerythritol Tetranitrate Crystals: Quantum Chemical Modeling
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November 2014 |
Inhomogeneous Electron Gas
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November 1964 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Van der Waals Density Functional for General Geometries
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June 2004 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Ab initio molecular dynamics for liquid metals
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December 1995 |
Projector augmented-wave method
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December 1994 |
Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O
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April 1990 |
Linear optical properties in the projector-augmented wave methodology
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January 2006 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |