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Nature Nanotechnology, ISSN 1748-3387, 05/2010, Volume 5, Issue 5, pp. 326 - 329
Many proposed applications of graphene require the ability to tune its electronic structure at the nanoscale(1,2). Although charge transfer(3) and field-effect... 
ELECTRONIC-PROPERTIES | NANOSCIENCE & NANOTECHNOLOGY | GRAPHITE | NANORIBBONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CARBON NANOTUBES
Journal Article
Nature Chemistry, ISSN 1755-4330, 11/2009, Volume 1, Issue 8, pp. 635 - 641
In the molecular electronics field it is highly desirable to engineer the structure of molecules to achieve specific functions. In particular, diode (or... 
CONDUCTANCE | CONTACTS | CHEMISTRY, MULTIDISCIPLINARY | JUNCTIONS | Electrodes | Models, Molecular | Quantum Theory | Electric Conductivity | Molecular Conformation | Pyrimidines - chemistry
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 23, p. 234701
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i.e.,... 
POLYNITRIDES | CRYSTAL-STRUCTURE PREDICTION | POLYMERIC NITROGEN | CYCLO-N-5(-) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PENTAZOLATE ANION | CHEMISTRY, PHYSICAL | MOLECULES | Stoichiometry | First principles | Aromaticity | Nitrogen atoms | Charge transfer | Rubidium | Nitrogen | Crystal structure
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2015, Volume 143, Issue 23, p. 234705
A new phase of ammonium nitrate (AN) is found using first principles evolutionary crystal structure search. It is this polymorph that is associated with the... 
CHEMISTRY, PHYSICAL | POLYMORPHISM | CRYSTAL-STRUCTURE | STRUCTURE PREDICTION | SOLID-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | First principles | Unit cell | Diffraction | Equations of state | Mathematical analysis | Hydrostatic pressure | Ammonium nitrate | Nitrates | Phase transitions | Pressure | Free energy | Crystal structure
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2016, Volume 643, pp. 21 - 26
[Display omitted] •New high energy density materials: sodium pentazolates NaN5 and Na2N5.•The pentazole anion N5− is stabilized in the condensed phase at... 
PSEUDOPOTENTIALS | HIGH-PRESSURE | ANION | CRYSTAL-STRUCTURE PREDICTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | AZIDE | PRINCIPLES | Explosives | Structure | Nitrogen | Raman spectroscopy | Crystals | Physics - Materials Science
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 19, p. 194701
Tin sulfides, SnxSy, are an important class of materials that are actively investigated as novel photovoltaic and water splitting materials. A first-principles... 
TRANSITION | SN2S3 | SEMICONDUCTOR | TEMPERATURE | PRESSURE-INDUCED SUPERCONDUCTIVITY | THERMOELECTRIC-MATERIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NITROGEN | CHEMISTRY, PHYSICAL | SNS | POWER-FACTOR | ABSORPTION | Stoichiometry | First principles | Water splitting | Metal compounds | Superconductivity | Tin disulfide | Phase transitions | Crystal structure | Symmetry | Sulfide compounds
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 07/2018, Volume 1979, Issue 1
The polymorphism of the highly energetic crystal TKX-50 is investigated as a function of hydrostatic pressure using first-principles evolutionary crystal... 
First principles | Hydrogen bonds | Hydrostatic pressure | Predictions | Energetic materials | Phase transitions | Pressure | Crystal structure | Polymorphism
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2017, Volume 121, Issue 8, pp. 1808 - 1813
Journal Article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, ISSN 1364-503X, 01/2008, Volume 366, Issue 1863, pp. 295 - 311
A model for the formation of crystal twins in chemical vapour deposited diamond materials is presented. The twinning mechanism originates from the formation of... 
Stacking faults | Nucleation | Hydrogen bonds | Hydrogen | Crystals | Atoms | Crystal twinning | Nitrogen | Carbon | Diamond films | Chemical vapour deposition | Diamond | Twinning | twinning | diamond | chemical vapour deposition | ORIGIN | FILMS | nitrogen | MULTIDISCIPLINARY SCIENCES | DEFECT | ATOMIC-SCALE SIMULATIONS | CVD DIAMOND
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 01/2017, Volume 1793, Issue 1
First principles evolutionary crystal structure search found a new crystal phase of ammonium nitrate (AN). The calculated Raman spectra of this new phase is... 
Raman spectra | First principles | Unit cell | Mathematical analysis | Ammonium nitrate | Nitrates | Phase transitions | Free energy | Crystal structure
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2017, Volume 121, Issue 46, pp. 8955 - 8961
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of... 
NITROGEN | CHEMISTRY, PHYSICAL | PENTAZOLATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Chemical bonds | Nitrides | Potassium compounds | Research | Physics - Materials Science
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 11/2017, Volume 56, Issue 21, pp. 13321 - 13328
Ternary C x N y O z compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at... 
SUPERCONDUCTIVITY | CRYSTAL-STRUCTURE PREDICTION | PHASE-DIAGRAM | DIOXIDE | CHEMISTRY, INORGANIC & NUCLEAR | High pressure chemistry | Inorganic compounds | Analysis | Chemical bonds | Carbon monoxide | Chemical properties | Research
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 01/2017, Volume 1793, Issue 1
Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic... 
Pressure dependence | Thermal expansion | HMX | Equations of state | Mathematical analysis | Energetic materials | Density functional theory | TATB | Thermodynamic properties | Free energy | Dispersion | Crystal structure
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 18, p. 184309
Mixtures of nitrogen and carbon monoxide in two molar compositions (90-10 and 95-5 N2—CO) have been studied with Raman spectroscopy, X-ray diffraction, and... 
DIAGRAMS | PRESSURE | N-2 | SOLID CO | DELTA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GPA | EPSILON | Stoichiometry | Raman spectra | First principles | X-ray diffraction | Nitrogen | Raman spectroscopy | Phase transitions | Diffraction patterns | Unit cell | Diffraction | Spectrum analysis | Density functional theory | Carbon monoxide | X ray spectra | Crystal structure
Journal Article
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