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April 2004 |
CALYPSO: A method for crystal structure prediction
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October 2012 |
Charge, bond order and valence in the AB initio SCF theory
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May 1983 |
Cs-N (Cesium-Nitrogen)
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December 2004 |
Projector augmented-wave method
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December 1994 |
Cagelike Diamondoid Nitrogen at High Pressures
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October 2012 |
Ab initio studies of bonding trends
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September 1991 |
Polynitrogen Chemistry. Synthesis, Characterization, and Crystal Structure of Surprisingly Stable Fluoroantimonate Salts of N 5 +
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July 2001 |
Polymerization of nitrogen in lithium azide
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October 2013 |
Crystalline LiN 5 Predicted from First-Principles as a Possible High-Energy Material
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June 2015 |
Pressure-Induced Polymerization of Carbon Monoxide: Disproportionation and Synthesis of an Energetic Lactonic Polymer
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May 2006 |
Evolving Structural Diversity and Metallicity in Compressed Lithium Azide
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September 2013 |
Crystal structure prediction via particle-swarm optimization
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September 2010 |
N 6 2+ and N 4 2+ Dications and Their N 12 and N 10 Azido Derivatives: DFT/GIAO-MP2 Theoretical Studies 1
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April 2001 |
Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2
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August 2001 |
The 28-Electron Tetraatomic Molecules: N 4 , CN 2 O, BFN 2 , C 2 O 2 , B 2 F 2 , CBFO, C 2 FN, and BNO 2 . Challenges for Computational and Experimental Chemistry
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January 1996 |
Ab initio studies of bonding trends
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September 1991 |
Perdew, Burke, and Ernzerhof Reply:
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January 1998 |
Layered single-bonded nonmolecular phase of nitrogen from first-principles simulation
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December 2005 |
Spiral chain O4 form of dense oxygen
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January 2012 |
Pressure-induced planar N6 rings in potassium azide
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March 2014 |
Energy storage capacity of polymeric nitrogen
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March 2006 |
Polymeric nitrogen
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December 1992 |
Metastable high-pressure single-bonded phases of nitrogen predicted via genetic algorithm
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February 2008 |
Experimental Detection of the Pentaazacyclopentadienide (Pentazolate) Anion, cyclo-N5â This work was funded predominantly by the Defense Advanced Research Projects Agency, with additional support from the Air Force Office of Scientific Research and the National Science Foundation. The mass spectrometer instrumentation at UCSB was supported under the Army Research Office Award no. DAAD19-00-1-0026. We thank Dr. Robert Corley, Dr. Arthur Morrish, Dr. Don Woodbury, Dr. Michael Berman, and Prof. W. Kaska for their support, and Dr. Michael Gerken, Dr. Thorsten Schroer, Dr. Stefan Schneider, Dr. Ralf Haiges, Dr. Ross Wagner, and Dr. Suresh Suri for their collaboration and stimulating discussions.
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August 2002 |
Decomposition mechanism of the polynitrogen N5 and N6 clusters and their ions
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February 2001 |
A simple measure of electron localization in atomic and molecular systems
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May 1990 |
The crystal structures of lithium, sodium and strontium azides
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February 1968 |
Calculations predict a stable molecular crystal of N8
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December 2013 |
Synthesis and Characterization of the Nitrides of Platinum and Iridium
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March 2006 |
Toward new energy-rich molecular systems: from N10 to N60
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December 2000 |
Series of phase transitions in cesium azide under high pressure studied by in situ x-ray diffraction
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August 2011 |
SrN and SrN2: Diazenides by Synthesis under High N2-Pressure
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January 2001 |
Stationary points on the lowest doublet and quartet hypersurfaces of the N 3 radical: A comparison of molecular orbital and density functional approaches
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December 1996 |
Synthesis of Alkaline Earth Diazenides M AE N 2 (M AE = Ca, Sr, Ba) by Controlled Thermal Decomposition of Azides under High Pressure
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January 2012 |
Special points for Brillouin-zone integrations
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June 1976 |
Density-functional study of nonmolecular phases of nitrogen: Metastable phase at low pressure
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July 2003 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Hidden Thermodynamic Ground State of Calcium Diazenide
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December 2013 |
Novel lithium-nitrogen compounds at ambient and high pressures
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September 2015 |
Recent Advances in the Chemistry of N5+, N5− and High-Oxygen Compounds
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June 2007 |
Substitutional Alloy of Bi and Te at High Pressure
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April 2011 |
Polymerization of nitrogen in cesium azide under modest pressure
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July 2014 |
Experimental Detection of Tetranitrogen
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January 2002 |
N5+: A Novel Homoleptic Polynitrogen Ion as a High Energy Density Material
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July 1999 |
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
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June 2006 |
Crystal Structures of and Displacive Transitions in OsN2, IrN2, RuN2, and RhN2
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February 2007 |
Novel high-pressure phase with pseudo-benzene “N 6 ” molecule of LiN 3
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January 2013 |
Prediction of New Phases of Nitrogen at High Pressure from First-Principles Simulations
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September 2004 |
Predicted Novel High-Pressure Phases of Lithium
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January 2011 |