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dicarbide (36) 36
chemistry, physical (26) 26
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carbides (17) 17
uranium dicarbide (17) 17
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yttrium dicarbide (7) 7
cesium praseodymium iodide dicarbide (6) 6
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bonding (4) 4
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coated fuel particles (4) 4
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coupling (4) 4
dicarbide cluster compounds (4) 4
energies (4) 4
generalized gradient approximation (4) 4
heating (4) 4
high temperature (4) 4
ionization potential (4) 4
linear carbon clusters (4) 4
molecular structure (4) 4
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silicon dicarbide (4) 4
structure (4) 4
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actinide (3) 3
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cesium scandium chloride carbide (3) 3
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coordinated carbon (3) 3
crystallography (3) 3
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electron localization (3) 3
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Nuclear Inst. and Methods in Physics Research, B, ISSN 0168-583X, 01/2020, Volume 463, pp. 367 - 370
The Advanced Rare IsotopE Laboratory (ARIEL) will increase TRIUMF’s radioactive ion beam capabilities. As part of the ARIEL target material research and... 
Target material | Carbothermal reduction | UCx | Uranium dicarbide | ARIEL | ISOL
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 02/2018, Volume 191, pp. 382 - 388
The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state ( ) for yttrium dicarbide (YC... 
VPT2 | Spectroscopic constant | Yttrium dicarbide | DFT | Anharmonic force field
Journal Article
by Zhao, YL and Wang, MS and Yang, CL and Ma, XG and Li, J
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, ISSN 1386-1425, 02/2018, Volume 191, pp. 382 - 388
The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state ((X) over tilde (2)A(1)) for... 
VPT2 | SYSTEM | Yttrium dicarbide | ENERGY | DFT | METALS | SPECTROSCOPY | Anharmonic force field | STABILITY | Spectroscopic constant | CARBON NANOCAPSULES | IDENTIFICATION
Journal Article
Solid State Communications, ISSN 0038-1098, 03/2015, Volume 206, pp. 1 - 5
We report on an study of the BCS-type superconductivity in the intermetallic borocarbides YPd B C, YPt B C and LaPt B C with a layer-like structure. The... 
D. Phonons | D. Electronic structure | A. Dicarbides | D. Superconductivity | Dicarbides D | Superconductivity D | Electronic structure D | Phonons | SYSTEM | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | Electronic structure | PHASE | LUNI2B2C | Superconductivity | B-C | Dicarbides | Football (College) | Superconductors | Intermetallic compounds | Transition metal compounds
Journal Article
Scientific Reports, ISSN 2045-2322, 04/2017, Volume 7, Issue 1, p. 45872
Thorium-carbon systems have been thought as promising nuclear fuel for Generation IV reactors which require high-burnup and safe nuclear fuel. Existing... 
THORIUM | 1ST-PRINCIPLES | DICARBIDE | MULTIDISCIPLINARY SCIENCES | PHASE-TRANSITION | CRYSTAL-STRUCTURES | TOTAL-ENERGY CALCULATIONS | Polymerization | Exploration | Nuclear fuels | Pressure | Thorium
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 11/2017, Volume 56, Issue 22, pp. 13794 - 13800
The study of uranium carbides has received renewed attention in recent years due to the potential use of these compounds as fuels in new generations of nuclear... 
DENSITY | URANIUM DICARBIDE | CARBIDES | MOLECULAR-STRUCTURE | CHEMICAL-BONDS | BASIS-SETS | METAL | SEPARATION | MASS-SPECTROMETRY | ELECTRON LOCALIZATION | CHEMISTRY, INORGANIC & NUCLEAR | Usage | Spectrum analysis | Analysis | Chemical structure | Chemical bonds | Research | Chemical properties | Isomerism
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 07/2014, Volume 53, Issue 13, pp. 7020 - 7027
A new monoclinic variation of Mg2C3 was synthesized from the elements under high-pressure (HP), high-temperature (HT) conditions. Formation of the new... 
HYDROLYZABLE CARBIDES | SC3C4 | DICARBIDE | CRYSTAL-STRUCTURE | SOLIDS | X-RAY-DIFFRACTION | CA3CL2C3 | THERMAL-DECOMPOSITION | STRUCTURE PREDICTION | MOLECULES | CHEMISTRY, INORGANIC & NUCLEAR | Condensed Matter | Physics | Other
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 05/2019, Volume 518, pp. 298 - 304
Isomers, bonding characters and spectra of the PuC were investigated with DFT and calculations. A fan-type structure with septet spin multiplicity was found to... 
ATOMS TH-CM | INFRARED-SPECTRA | URANIUM DICARBIDE | ENERGY | APPROXIMATION | MOLECULAR-STRUCTURE | NUCLEAR SCIENCE & TECHNOLOGY | THERMOCHEMISTRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | COMPLEXES | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | Spectra | Energy | Electrostatic properties | Isomers | Bonding
Journal Article
by Dai, X and Gao, Y and Xin, MS and Wang, ZG and Zhou, RH
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2014, Volume 141, Issue 24
As a representative lanthanide endohedral metallofullerene, Gd@C-82 has attracted a widespread attention among theorists and experimentalists ever since its... 
VALENCE BASIS-SETS | URANIUM DICARBIDE | DE-NOVO DESIGN | ELECTROCHEMICAL PROPERTIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | SPLIT-VALENCE | MAGNETIC-PROPERTIES | GENERALIZED GRADIENT APPROXIMATION
Journal Article
Solid State Ionics, ISSN 0167-2738, 11/2018, Volume 325, pp. 221 - 227
The adsorption of actinides (An) atoms (An Th Cm) on graphene surface with mono-vacancy (MV) and di-vacancy (DV) defects were studied with ZORA-DFT... 
Magnetic moments | Interaction nature | Actinides (An) atoms | Point-defect graphene | PHYSICS, CONDENSED MATTER | URANIUM DICARBIDE | PLUTONIUM | CHEMISTRY, PHYSICAL | IONS | ADSORPTION | CARBON NANOTUBES | ELECTRON LOCALIZATION | DENSITY | OXIDE NANOSHEETS | DFT | CHEMICAL-BONDS | Adsorption | Graphene | Analysis | Graphite
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 12/2017, Volume 508, pp. 159 - 166
All-electron ZORA-DFT calculations were performed to understand the adsorption of actinide atoms (An = Th Cm) on graphene surface. The delocalization of... 
Graphene surface | Bonding nature | Actinide atoms | LOCALIZATION | URANIUM DICARBIDE | ENERGY | APPROXIMATION | PLUTONIUM | CHEMISTRY, PHYSICAL | CARBON NANOTUBES | DENSITY | OXIDE NANOSHEETS | PSEUDOPOTENTIALS | CHEMICAL-BONDS | Adsorption | Graphene | Graphite | Analysis
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2018, Volume 39, Issue 19, pp. 1327 - 1334
The accurate ground‐state potential energy surface of germanium dicarbide, GeC2, has been determined from ab initio calculations using the coupled‐cluster... 
germanium dicarbide | vibration–rotation energy levels | structure | potential energy surface | BORON | CORRELATED MOLECULAR CALCULATIONS | CORRELATION CUSP | MODEL | CCSD(R12) | CHEMISTRY, MULTIDISCIPLINARY | CORE-VALENCE CORRELATION | TRIPLES | INCLUSION | vibration-rotation energy levels | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | Force and energy
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 05/2015, Volume 17, Issue 19, pp. 12970 - 12977
On the basis of the evolutionary methodology for crystal structure prediction, the potential crystal structures of magnesium carbide with a chemical... 
Journal Article
by Fan, CZ and Li, J
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 19, pp. 12970 - 12977
On the basis of the evolutionary methodology for crystal structure prediction, the potential crystal structures of magnesium carbide with a chemical... 
AUGMENTED-WAVE METHOD | HIGH-PRESSURE | CRYSTAL-STRUCTURE PREDICTION | DICARBIDE | MAGNESIUM SESQUICARBIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | DIFFRACTION | PRINCIPLES
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 04/2015, Volume 117, Issue 15, p. 153902
Ab initio studies of the electronic band structure and phonon dispersion relations, using the planewave pseudopotential method and the density functional... 
Y2C3 | ELECTRONIC-PROPERTIES | PHYSICS, APPLIED | DICARBIDES | TRANSITION-METAL CARBIDES | NEUTRON-DIFFRACTION | BINARY | CRYSTAL-STRUCTURES | 1ST PRINCIPLES CALCULATIONS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 12/2017, Volume 689, pp. 219 - 222
We use density functional theory (DFT) to predict the chemical reactivity of CS molecule on third-row maingroup dicarbides, C X (X = K-Br). An analysis of the... 
Density functional theory | CS molecule | Third-row maingroup dicarbides | QTAIM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ADSORPTION | MOLECULES | CO INTERACTION | GOLD CLUSTERS | O-2 | ATOMS | ENERGIES | EXCHANGE
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2017, Volume 684, pp. 153 - 157
We present our calculations based on density functional theory (DFT) to investigate the chemical reactivity of CO on second-row dicarbides, C X with X = Na-Cl.... 
Fukui function | Density functional theory | Second-row dicarbides | CO molecule | QTAIM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REGIOSELECTIVITY | ADSORPTION | OXYGEN | CHEMICAL-REACTIVITY | ENERGIES | LINEAR CARBON CLUSTERS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2013, Volume 138, Issue 17, p. 174310
Photoelectron spectra following photodetachment of the gold dicarbide anion, AuC2-, have been recorded using the velocity map imaging technique at several... 
INFRARED-SPECTRA | STABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | YTTRIUM DICARBIDE | CHEMISTRY | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | TRANSITION-METALS | CARBIDE CLUSTERS | PHOTOELECTRON-SPECTROSCOPY | Gold | Anions | Computer simulation | Mathematical analysis | Linearity | Imaging | Photodetachment | Spectra
Journal Article
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