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The Astrophysical Journal, ISSN 0004-637X, 08/2009, Volume 700, Issue 2, pp. 1609 - 1625
The nearest young stellar groups are associated with "hubs" of column density exceeding 10(22) cm(-2), according to recent observations. These hubs radiate... 
Stars: formation | ISM: clouds | INITIAL CONDITIONS | MOLECULAR CLOUDS | LARGE-SCALE STRUCTURE | EMBEDDED-CLUSTER | STELLAR GROUPS | DARK CLOUD | stars: formation | GALACTIC DISTRIBUTION | ASTRONOMY & ASTROPHYSICS | DENSE CORES | C2D LEGACY CLOUDS | SUPERSONIC TURBULENCE | Physics - Astrophysics of Galaxies
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 05/2019, Volume 233, pp. 90 - 96
Embedded cluster models combined with wavefunction based quantum chemical ab initio methods were used to calculate the O1s and Mg1s, Mg2s, Mg2p core electron... 
Core electron binding energies | XPS | ΔSCF | MgO | Embedded cluster approach | Electron correlation effects | Ionization | Analysis | Force and energy
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 04/2009, Volume 113, Issue 16, pp. 6654 - 6662
Journal Article
Journal of Luminescence, ISSN 0022-2313, 2014, Volume 145, pp. 951 - 955
This is the first study, to our knowledge, to report ab initio embedded cluster calculations of Eu -doped CaF . The 4f→5d transition bands were identified... 
Embedded cluster model | Absorption spectra | Complete active space self-consistent field | Europium | Calcium fluoride
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 10/2013, Volume 25, Issue 39, pp. 392002 - 392002
Hematite, α-Fe2O3, is an attractive narrow gap oxide for consideration as an efficient visible light photocatalyst, with significant potential for band gap... 
DFT | Chromium Oxide | Environmental Molecular Sciences Laboratory | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY | Embedded Cluster | Optical Absorption | TDDFT | Iron Oxide | Spectral Photoconductivity
Journal Article
Astronomy and Astrophysics, ISSN 0004-6361, 07/2010, Volume 518, Issue 3, p. L85
As part of the science demonstration phase of the Herschel mission of the Gould Belt key program, the Aquila rift molecular complex has been observed. The... 
Stars: formation | ISM: clouds | LUMINOSITY | CORE | POPULATION | EMBEDDED-CLUSTER | ISOCAM OBSERVATIONS | YOUNG STELLAR OBJECTS | REGION | stars: formation | EVOLUTION | STAR | CLOUDS | ASTRONOMY & ASTROPHYSICS | Physics - Astrophysics of Galaxies | Solar and Stellar Astrophysics | Sciences of the Universe | Astrophysics | Physics
Journal Article
Astrophysical Journal, ISSN 0004-637X, 02/2018, Volume 853, Issue 2, p. 169
We present (HCO+)-C-13 (J = 1-0) and HNC (J = 1-0) maps of regions in Serpens South, Serpens Main, and NGC 1333 containing filaments. We also observe the... 
stars: formation | ISM: clouds | ISM: molecules | ISM: structure | ISM: kinematics and dynamics | GRAVITATIONAL COLLAPSE | EMBEDDED-CLUSTER | DUST FILAMENTS | DARK CLOUD | ROTATIONAL-EXCITATION | STAR-FORMING FILAMENTS | ASTRONOMY & ASTROPHYSICS | GAS | MAGNETIC-FIELD | SIMULATIONS | SUPERSONIC TURBULENCE
Journal Article
IEEE Transactions on Nuclear Science, ISSN 0018-9499, 2012, Volume 59, Issue 5, pp. 2065 - 2068
Journal Article
Journal of Catalysis, ISSN 0021-9517, 04/2005, Volume 231, Issue 2, pp. 393 - 404
Adsorption (π-complex formation) and chemisorption (alkoxide formation) of ethene, propene, 1-butene, and 1-pentene, as well as of isobutene and... 
QM/MM hybrid method | Ferrierite | Alkene | Alkoxide | Zeolite | Adsorbtion | Embedded cluster calculation
Journal Article
ASTROPHYSICAL JOURNAL, ISSN 0004-637X, 06/2019, Volume 878, Issue 2, p. 111
The dense clusters within the Serpens Molecular Cloud are among the most active regions of nearby star formation. In this paper, we use Gaia DR2 parallaxes and... 
open clusters and associations: general | EMBEDDED-CLUSTER | DISK EVOLUTION | YOUNG STELLAR OBJECTS | FORMING COMPLEX | stars: pre-main sequence | CHANDRA OBSERVATION | ORION NEBULA | planetary systems | GOULD BELT SURVEY | ASTRONOMY & ASTROPHYSICS | X-RAY | AGE GRADIENTS | CHAMELEON I | protoplanetary disks | stars: low-mass
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 12/2001, Volume 64, Issue 22, pp. 2241081 - 22410810
We performed plane wave density functional theory (DFT) calculations of formation energies, relaxed structures, and electrical levels of oxygen vacancies and... 
ZRO2 | PHYSICS, CONDENSED MATTER | OXYGEN VACANCY | EMBEDDED-CLUSTER | AB-INITIO | CUBIC ZIRCONIA | STABILIZED ZIRCONIA | CRYSTALS | TOTAL-ENERGY CALCULATIONS | WAVE BASIS-SET | ELECTRONIC-STRUCTURE
Journal Article
Journal of Luminescence, ISSN 0022-2313, 01/2016, Volume 169, pp. 601 - 605
We report the embedded cluster calculations of Eu -doped CaF . The 4 →5 transition bands were identified based on the complete active space self-consistent... 
Absorption spectra | Embedded cluster model | Complete active space self-consistent field | Europium | Calcium fluoride | STATE | IONS | MODEL | RESONANCE | CRYSTALS | CORE POTENTIALS | OPTICS | SPACE SCF METHOD | 5D TRANSITIONS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2011, Volume 115, Issue 8, pp. 1423 - 1432
The origin of the spectrochemical series and the different dependence of crystal-field splitting (10Dq) and Racah parameters on the metal-ligand distance, R,... 
NEAR-INFRARED LUMINESCENCE | ELECTRONIC-PROPERTIES | CHROMIUM PHOTOLUMINESCENCE | HIGH-PRESSURE | ELPASOLITE LATTICES | TEMPERATURE-DEPENDENCE | EMBEDDED-CLUSTER | F DISTANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | TETRAGONAL PHASE | Usage | Chemical properties | Carbon disulfide | Spectrum analysis | Electric properties
Journal Article
SURFACE SCIENCE, ISSN 0039-6028, 11/2016, Volume 653, pp. 211 - 221
Density functional theory calculations show that H-2, Cl-2, and HCl molecules chemisorb dissociatively on the Cr2O3(0001) surface, which can be terminated by... 
PHYSICS, CONDENSED MATTER | Vibration | MGO SURFACE | Chlorine | Hydrogen | EMBEDDED-CLUSTER | Nudged elastic band | AB-INITIO | CHEMISTRY, PHYSICAL | DISSOCIATIVE ADSORPTION | Hydrochloric acid | WATER-ADSORPTION | PSEUDOPOTENTIALS | Adsorption | CHLORIDES | DYNAMICS | Density functional theory | ATOMS | Chromium-oxide
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 03/2005, Volume 109, Issue 8, pp. 3539 - 3545
The adsorption of NH3 and H2O in acidic chabazite has been studied with the B3LYP method within the cluster approach (5T, 48T clusters) and the periodic... 
INITIO EMBEDDED-CLUSTER | TRANSITION STRUCTURES | EXCHANGED ZEOLITES | AB-INITIO | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK GRADIENTS | H-MORDENITE | MOLECULAR-MECHANICS | AMMONIA ADSORPTION
Journal Article
Radiation Measurements, ISSN 1350-4487, 07/2016, Volume 90, pp. 55 - 58
In this paper we present theoretical study of Ce impurity centres in alkaline earth fluoride crystals (CaF , SrF ). Only cubic configurations of centres were... 
Spinorbit | Cerium | QMMM | Rare earth | Quantum chemistry | Divalent | EMBEDDED-CLUSTER CALCULATIONS | ENERGY-LEVELS | IONS | CAF2 | NUCLEAR SCIENCE & TECHNOLOGY | CALCIUM | ATOMS | BASIS-SETS
Journal Article
Faraday Discussions, ISSN 1359-6640, 7/2016, Volume 188, pp. 235 - 255
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 05/2006, Volume 18, Issue 17, pp. R315 - R360
This article reviews the microscopic origin of properties due to transition-metal (TM) impurities, M, in insulator materials. Particular attention is paid to... 
MS-X-ALPHA | POTENTIAL EMBEDDED-CLUSTER | PHYSICS, CONDENSED MATTER | ABSORPTION FINE-STRUCTURE | CHARGE-TRANSFER TRANSITIONS | JAHN-TELLER | TL2+ HOLE-CENTERS | 1.2 DEGREES K | METAL-LIGAND DISTANCE | NUCLEAR-DOUBLE-RESONANCE | SPIN-HAMILTONIAN PARAMETERS
Journal Article
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