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Acta Materialia, ISSN 1359-6454, 04/2014, Volume 68, pp. 238 - 253
The stacking fault and interfacial energies of three transformation- and twinning-induced plasticity steels (TRIP/TWIP) (Fe–22/25/28Mn–3Al–3Si wt.%) were... 
Stacking fault energy | Phase stability | Interface energy | TWIP steel | Partial dislocation | HIGH-STRENGTH | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | PART II | SI CONTENT | FE-MN-C | INDUCED PLASTICITY STEELS | ALLOYS | PHASE-STABILITY | THERMODYNAMIC ASSESSMENT
Journal Article
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2014, Volume 15, Issue 12, pp. 2458 - 2461
Accurate values for the energies of stacking interactions of nickel‐ and copper‐based six‐membered chelate rings with benzene are calculated at the CCSD(T)/CBS... 
electrostatic potential | metal chelates | stacking interactions | computational chemistry | benzene | AROMATIC-AROMATIC INTERACTIONS | ORGANIC RING INTERACTIONS | CORRELATED MOLECULAR CALCULATIONS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | DIMER | ATOMS | GAUSSIAN-BASIS SETS | Chelates | Benzene
Journal Article
International Journal of Solids and Structures, ISSN 0020-7683, 04/2017, Volume 110-111, pp. 106 - 112
Disconnections in metals have been shown to be the driving mechanism behind a variety of orientation and phase transformation changes. Thus, they have a... 
Molecular dynamics | Energy methods | Interface | Plasticity | TWIN-TWIN INTERACTIONS | DEFORMATION | MECHANICS | METALS | DISLOCATION | STACKING-FAULTS | MAGNESIUM ALLOY | CRYSTALS | GRAIN-BOUNDARY | NUCLEATION | TRANSFORMATIONS | Mechanical engineering | Analysis | Twinning (Crystallography)
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2004, Volume 108, Issue 17, pp. 5466 - 5471
The complete basis set (CBS) limit of the MP2 interaction energy and the CCSD(T) correction term determined as the difference between the CCSD(T) and MP2... 
MOLECULAR-INTERACTIONS | CATION-PI INTERACTIONS | NUCLEIC-ACID BASES | CH/PI INTERACTION | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | B-DNA | DENSITY-FUNCTIONAL THEORY | STACKING INTERACTIONS | THERMODYNAMIC PARAMETERS | ELECTRON CORRELATION | Cytosine | Surface chemistry | Research
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 20, pp. 14053 - 14060
Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum.... 
AROMATIC-AROMATIC INTERACTIONS | PREFERRED HORIZONTAL DISPLACEMENTS | BENZENE DIMER | ORGANIC RING INTERACTIONS | DFT | SUPRAMOLECULAR ASSEMBLIES | AVERAGE | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | BASIS-SETS | Potential energy | Quantum chemistry | Stacking | Aromatic compounds | Platinum | Palladium | Nickel | Minima | Chelates | Crystal structure
Journal Article
Nature Chemistry, ISSN 1755-4330, 12/2018, Volume 10, Issue 12, pp. 1252 - 1257
The accurate dissection of binding energies into their microscopic components is challenging, especially in solution. Here we study the binding of noble gases... 
NOBLE-GASES | AROMATIC STACKING | NONPOLAR SOLVATION | MOLECULAR RECOGNITION | COMPLEXES | BINDING THERMODYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | DRIVING-FORCE | XENON BINDING | SOLVENT | WATER | Gases | Receptors | Nuclear magnetic resonance--NMR | Cavitation | Rare gases | Free energy | Dispersion | Ethane
Journal Article
Acta Materialia, ISSN 1359-6454, 11/2015, Volume 100, pp. 178 - 190
[Display omitted] Understanding the relationship between the stacking-fault energy (SFE), deformation mechanisms, and strain-hardening behavior is important... 
Plasticity mechanisms | TRIP steel | Twinning | TWIP steel | Stacking-fault energy | Steel | Analysis | Mechanical twinning | Deformation | TWIP steels | TRIP steels | Formations | Elongation | Strain hardening | Dislocations | Strain
Journal Article
JOURNAL OF CHEMICAL INFORMATION AND MODELING, ISSN 1549-9596, 05/2014, Volume 54, Issue 5, pp. 1371 - 1379
Journal Article
Acta Materialia, ISSN 1359-6454, 09/2017, Volume 136, pp. 249 - 261
Mg-3wt.%RE alloys show substantially enhanced 〈c+a〉 activity as compared to pure Mg or other Mg-Al, Mg-Zn alloys of similar grain sizes. Activation of 〈c+a〉... 
Stacking fault | Magnesium | Ab initio calculations | HCP | Solid solution alloying
Journal Article
Scripta Materialia, ISSN 1359-6462, 10/2016, Volume 123, pp. 21 - 25
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 03/2018, Volume 739, pp. 431 - 438
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2011, Volume 7, Issue 8, pp. 2427 - 2438
With numerous new quantum chemistry methods being developed in recent years and the promise of even more new methods to be developed in the near future, it is... 
Quantum Electronic Structure | DENSITY FUNCTIONALS | STACKING | ACCURATE CCSD(T) | BASE-PAIRS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | INTERMOLECULAR INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTION ENERGIES | GAUSSIAN-BASIS SETS | KOHN-SHAM ORBITALS
Journal Article
Journal of the Mechanics and Physics of Solids, ISSN 0022-5096, 01/2019, Volume 122, pp. 262 - 279
The energy associated with shearing of planes of atoms in a crystal is the generalized stacking fault energy (GSFE). It is a crucial material property for... 
Opening softening | Generalized stacking fault energy | Molecular statics | First principle calculations | Dislocations | CRACK-TIP | PHYSICS, CONDENSED MATTER | MECHANICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | DISLOCATION NUCLEATION | Analysis | Twinning (Crystallography) | Force and energy
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 07/2014, Volume 26, Issue 26, pp. 265005 - 12
Journal Article
Scientific Reports, ISSN 2045-2322, 05/2015, Volume 5, Issue 1, p. 10213
Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated... 
TRANSITION | PHASE-TRANSFORMATION | ULTRATHIN | SUPERLATTICES | ALLOYS | STABILITY | MULTIDISCIPLINARY SCIENCES | Transformation | Self-assembly | Deformation | Energy | Stacking | Metals | Alloys | Twins
Journal Article