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Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2016, Volume 18, Issue 2, pp. 1446 - 1454
In situ Raman spectroscopy revealed that transiting H 2 O/NaX (∼64) solutions into an ice VI phase and then into an ice VII phase at a temperature of 298 K... 
BOND SYMMETRIZATION | DENSITY | SALT | SPECTROSCOPY | ANOMALIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ICE VIII | DYNAMICS | CHEMISTRY, PHYSICAL | RELAXATION | SURFACE-TENSION | WATER | Critical pressure | Coulomb friction | Hydration | Phase transformations | Compressing | Physical chemistry | Electrification | Bonding
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 32, pp. 21184 - 21193
Density functional theory (DFT) calculations have been performed to explore the gas-phase hydrolysis reaction of mononuclear thorium halide clusters ThX4 (X =... 
OXIDATION | OXIDE CLUSTERS | INITIAL STEPS | INFRARED-SPECTRA | SOLID ARGON | TEMPERATURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | BASIS-SETS | ACTINIDE | ELECTRONIC-STRUCTURE | Hydrolysis | Zirconium | Hydrogen bonds | Halides | Hafnium | Clusters | Titanium | Density functional theory | Steric effects | Dehydration | Thorium
Journal Article
Nature Materials, ISSN 1476-1122, 2008, Volume 7, Issue 12, pp. 953 - 959
Recently, high-transition-temperature (high-Tc) superconductivity was discovered in the iron pnictide RFeAsO(1-x)F(x) (R, rare-earth metal) family of... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2009, Volume 30, Issue 12, pp. 1882 - 1891
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2009, Volume 30, Issue 2, pp. 183 - 190
The electronic structures of BiOX (X = F, Cl, Bi-, I) photocalalysts have been calculated with and without Bi 5d states using the experimental lattice... 
Band structure | Density functional theory | Density of states | Bismuth oxyhalide | Photocatalyst | bismuth oxyhalide | POPULATION ANALYSIS | density functional theory | band structure | photocatalyst | CHEMISTRY, MULTIDISCIPLINARY | density of states | Analytical chemistry | Chemical bonds | Chemical reactions | Catalysts | Photocatalysis
Journal Article
Journal of the American Ceramic Society, ISSN 0002-7820, 06/2019, Volume 102, Issue 6, pp. 3525 - 3534
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 08/2013, Volume 204, pp. 64 - 69
Journal Article
Computational Materials Science, ISSN 0927-0256, 10/2008, Volume 43, Issue 4, pp. 1101 - 1108
For photocatalysts BiOX (X = F, Cl, Br, I), the atomic sites have been relaxed and the electronic structures have been calculated via the density functional... 
Band structure | Density functional theory | Density of states | Bismuth oxyhalide | Photocatalyst | POPULATION ANALYSIS | MATERIALS SCIENCE, MULTIDISCIPLINARY | Bismuth | Density functionals
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 09/2016, Volume 221, pp. 788 - 797
A combination of the differential Raman spectrometrics and contact-angle measurements has enabled resolution of the hydrogen bond (HB, O:H O) relaxation and... 
Polarization | Salt hydration | Raman spectroscopy | Hofmeister series | Hydrogen bond | ANOMALIES | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELAXATION | IONS | STRENGTH | DENSITY | Molecular dynamics | Hydrogen | Electric fields
Journal Article
ISSN 2050-7488, 1/2018, Volume 6, Issue 5, pp. 273 - 28
The growth in the area of two-dimensional (2D) crystals offers renewed opportunities for efficient, ultrathin excitonic solar cells (XSCs) beyond those... 
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 2013, Volume 204, pp. 64 - 69
A series of lead-containing halogen oxyborates, Pb B O X (X = F, Cl, Br), have been grown by high-temperature solution method and their crystal structures were... 
Crystal structures | Optical properties | Oxyborates | Syntheses
Journal Article
Materials Research Bulletin, ISSN 0025-5408, 10/2017, Volume 94
Highlights: • Monodispersed hierarchical Yb(OH){sub x}F{sub 3−x} microcrystals assembled by nanorod arrays were synthesized. • Yb(OH){sub x}F{sub 3−x} can be... 
RARE EARTHS | CRYSTAL GROWTH | SYNTHESIS | CRYSTALLOGRAPHY | MATERIALS SCIENCE | DOPED MATERIALS | EMISSIVITY | MORPHOLOGY | TRANSFORMATIONS | ERBIUM IONS
Journal Article
CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, 10/2014, Volume 614, pp. 5 - 9
The H2Y center dot center dot center dot Ag-X (X = F, Cl, Br, I; Y = O, S) complexes have been investigated by ab initio methods. All complexes are non-planar... 
H2O | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | COOPERATIVITY | HYDROGEN-BONDS
Journal Article
Materials Research Bulletin, ISSN 0025-5408, 10/2017, Volume 94, pp. 489 - 492
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2014, Volume 614, p. 5
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 06/2012, Volume 14, Issue 22, pp. 8083 - 8089
The noble-gas molecules, HKrOX (with X = F, Cl, Br and I), have been investigated by ab initio calculation. Equilibrium geometry, harmonic and anharmonic... 
POTENTIAL-ENERGY SURFACE | HXEI | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRAL RARE-GAS | SOLID MATRICES | CHEMISTRY, PHYSICAL | ATOMS | BASIS-SETS | CHARGE-TRANSFER MOLECULES | MATRIX-ISOLATION | Mathematical analysis | Physical chemistry | Decomposition reactions | Exothermic reactions | Anharmonicity | Bonding | Stretching | Symmetry
Journal Article
ISSN 1463-9076, 8/2018, Volume 2, Issue 32, pp. 21184 - 21193
Density functional theory (DFT) calculations have been performed to explore the gas-phase hydrolysis reaction of mononuclear thorium halide clusters ThX 4 (X =... 
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 06/2013, Volume 52, Issue 11, pp. 6617 - 6626
While uranyl halide complexes [UO2(halogen)(n)](2-n) (n = 1, 2, 4) are ubiquitous, the tricoordinate species have been relatively unknown until very recently.... 
RAY-ABSORPTION SPECTROSCOPY | FLUORO COMPLEXES | QUANTUM-CHEMISTRY | CRYSTAL-STRUCTURE | NATURAL RESONANCE THEORY | PHOTODETACHMENT PHOTOELECTRON-SPECTROSCOPY | BASIS-SETS | CHARGED ANIONS | DENSITY-FUNCTIONAL THEORY | SOLID-STATE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of the European Ceramic Society, ISSN 0955-2219, 11/2015, Volume 35, Issue 13, pp. 3673 - 3679
NaLu 1-x Yb x F 4 solid-solution nanocrystals embedded glass ceramics were successfully fabricated via the glass self-crystallization route for the first time.... 
Upconversion | Naluf 4 | Optical materials | Nanocrystals | Glass ceramics
Journal Article
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