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eht calculations (22) 22
eht (14) 14
chemistry (11) 11
analysis (8) 8
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Journal of Physical Chemistry A, ISSN 1089-5639, 04/2003, Volume 107, Issue 16, pp. 2934 - 2942
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2009, Volume 94, Issue 10, pp. 103511 - 103511-3
Metal-graphene contacts play a critical role in graphene-based electronics. It is found through first-principles calculation of contacts between graphene and 12... 
ENERGY | PHYSICS, APPLIED | ab initio calculations | Fermi level | contact resistance | EHT calculations | copper | Green's function methods | graphene
Journal Article
Applied physics letters, ISSN 1077-3118, 2009, Volume 95, Issue 2, pp. 022509 - 022509-3
Using a combination of first-principles calculations and an extended Hückel tight binding model this letter reports on the origin of the low Gilbert damping in half metals... 
tight-binding calculations | PHYSICS, APPLIED | EHT calculations | damping | magnetisation | magnetomechanical effects | magnetic relaxation | germanium alloys | density functional theory | magnetoelectronics | manganese alloys | silicon alloys | cobalt alloys
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2009, Volume 79, Issue 20
The wave-function matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems... 
CONDUCTANCE | PHYSICS, CONDENSED MATTER | carbon nanotubes | tunnelling | EHT calculations | field effect transistors | JUNCTIONS | mesoscopic systems | nanotube devices | wave functions | FORMULA | SURFACES | Physics - Materials Science
Journal Article
Applied Physics Letters, ISSN 0003-6951, 08/2009, Volume 95, Issue 6, pp. 063111 - 063111-3
We present electronic structure calculations of few-layer epitaxial graphene nanoribbons on SiC(0001... 
dangling bonds | PHYSICS, APPLIED | Fermi level | EHT calculations | graphene | LAYERS
Journal Article
Journal of the Chilean Chemical Society, ISSN 0717-9707, 2015, Volume 60, Issue 2, pp. 2944 - 2948
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 11/2009, Volume 80, Issue 17
The origin of the long-wavelength incommensurate magnetic structure of Ca3Co2O6 is discussed considering possible interchains super-superexchange paths. The... 
PHYSICS, CONDENSED MATTER | tight-binding calculations | superexchange interactions | antiferromagnetic materials | TRIANGULAR ISING LATTICE | EHT calculations | CHAIN COMPOUND CA3CO2O6 | magnetic structure | ONE-DIMENSIONAL CA3CO2O6 | CONFIGURATIONS | calcium compounds | SPIN DIMER
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 05/2009, Volume 79, Issue 19
.... Our calculations show a different origin for the energy levels involved in the absorption process than might intuitively be suggested... 
PHYSICS, CONDENSED MATTER | DECAY | cerium | EHT calculations | FIELD | FAST SCINTILLATOR | lutetium compounds | YALO3 | gadolinium compounds | yttrium compounds | lanthanum compounds | SINGLE-CRYSTALS | ultraviolet spectra | TEMPERATURE | RESONANCE | SEM | OXIDES | YAG
Journal Article
Inorganic Chemistry Communications, ISSN 1387-7003, 1998, Volume 1, Issue 10, pp. 389 - 391
... Hückel theory molecular orbital (EHT-MO) calculations. 
Nitrosyls | Q-band EPR | X-band EPR | EHT-MO calculations | Rhenium complexes | rhenium complexes | nitrosyls | RESONANCE | ESEEM | ENDOR | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2008, Volume 78, Issue 19
Si(001)-(2x1) surface is one of the many two-dimensional systems of scientific and applied interest. Due to its asymmetric dimer reconstruction, transport... 
surface states | elemental semiconductors | surface conductivity | PHYSICS, CONDENSED MATTER | scanning tunnelling microscopy | silicon | two-dimensional electron gas | EHT calculations | dangling bonds | surface reconstruction | two-dimensional hole gas
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 01/2004, Volume 357, Issue 2, pp. 468 - 474
...) and poor stability for those of tantalum(V) are discussed based on the results of quantum-chemical calculations. © 2003 Elsevier B.V... 
Molecular structure | EHT calculations | Oxoalkoxides | X-ray single crystal | Rhenium | Metal-metal bonds | Niobium | Electrochemical synthesis
Journal Article
Zeitschrift fur Anorganische und Allgemeine Chemie, ISSN 0044-2313, 2001, Volume 627, Issue 5, pp. 973 - 979
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 2004, Volume 357, Issue 2, pp. 468 - 474
...-bonding, which find its confirmation in the calculation results presented in this work. Oxoisopropoxide complexes of niobium, Nb 6O 8( iPrO) 14( iPrOH) 2... 
Molecular structure | Metal–metal bonds | EHT calculations | Oxoalkoxides | X-ray single crystal | Rhenium | Niobium | Electrochemical synthesis
Journal Article
INORGANICA CHIMICA ACTA, ISSN 0020-1693, 01/2004, Volume 357, Issue 2, pp. 468 - 474
Oxoisopropoxide complexes of niobium, Nb6O8((PrO)-Pr-i)(14)((PrOH)-Pr-i)(2) (I), and rhenium, Re4O6((OPr)-Pr-i)(10) (II), were isolated as by-products of... 
rhenium | electrochemical synthesis | MOLECULAR-STRUCTURE | MOLYBDENUM | EHT calculations | metal-metal bonds | YTTRIUM | CHEMISTRY, INORGANIC & NUCLEAR | molecular structure | OXOALKOXIDE | niobium | BONDS | X-ray single crystal | CHEMISTRY | OXO-ALKOXIDES | oxoalkoxides
Journal Article
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, ISSN 0044-2313, 05/2001, Volume 627, Issue 5, pp. 973 - 979
1,2-Dithiosquaratometalates (M = Cu, Ni, Zn) are available by direct synthesis from metal salts with dipotassium-1,2-dithiosquarate. The structural influence... 
nickel | 1,2-dithiosquarate | EHT calculations | copper | zinc | EPR spectroscopy | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Zeitschrift für anorganische und allgemeine Chemie, ISSN 0044-2313, 05/2001, Volume 627, Issue 5, pp. 973 - 979
1,2‐Dithioquadratatometallate (M = Cu, Ni, Zn) sind durch direkte Umsetzung entsprechender Metallsalze mit Dikalium‐1,2‐dithioquadratat zugänglich. Anhand von... 
nickel | EHT calculations | copper | 1,2‐Dithiosquarate | zinc | EPR spectroscopy
Journal Article
Journal of Organometallic Chemistry, ISSN 0022-328X, 2001, Volume 620, Issue 1, pp. 119 - 126
...) have been examined by EHT and DFT calculations in order to analyze the bonding present in the clusters and to establish the electron counting... 
Bonding analysis | DFT and EHT calculations | Sulfoximido ligands | Ruthenium clusters | Electron counting | HYDROGENATION | ruthenium clusters | MODE | CHEMISTRY, ORGANIC | electron counting | bonding analysis | sulfoximido ligands | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
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