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2005, ISBN 9783527314102, vi, 294
Richard Dronskowski studied chemistry and physics at Münster University and gained his PhD from the Max Planck Institute for Solid State Research in Stuttgart.... 
Solid state chemistry | Mathematical models | Materials
Book
Journal of Computational Chemistry, ISSN 0192-8651, 04/2016, Volume 37, Issue 11, pp. 1030 - 1035
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic... 
plane waves | DFT | projection | COHP | chemical bonding | EXTENDED HUCKEL THEORY | ELECTRONIC POPULATION ANALYSIS | LCAO | AB-INITIO | TOTAL-ENERGY CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | PHASE-CHANGE MATERIALS | SOLIDS | FERROMAGNETISM | ATOMS | Software and Updates
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2014, Volume 53, Issue 43, pp. 11629 - 11633
Journal Article
ISSN 0008-6223, 10/2017, Volume 123, p. 708
Recent years have brought forth an ever-increasing number of predicted carbon allotropes. In the spirit of Heimann's original categorization scheme for... 
Studies | Broken symmetry | Orbitals | Electronic structure | Graphite | Diamonds | Allotropes | Wave functions | Atomic structure | Physical properties | Carbon | Allotropy
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2015, Volume 54, Issue 17, pp. 8800 - 8807
Journal Article
2018, ISBN 3038973599
Current fundamental electronic-structure theory allows for the accurate prediction and characterization of elemental metals adopting any allotropic structure,... 
precipitates | stacking-fault energy | deformation mechanism | first principles | hydrogen embrittlement | high-manganese steels | density-functional theory | scale transfer | electronic-structure theory
eBook
ISSN 1477-9226, 10/2019, Volume 48, Issue 4, pp. 1529 - 1535
In this work, we describe the synthesis and structure of the quaternary transition-metal cyanamides Na 2 MnSn 2 (NCN) 6 and Li 2 MnSn 2 (NCN) 6 . These phases... 
Journal Article
Dalton Transactions, ISSN 1477-9226, 10/2019, Volume 48, Issue 40, pp. 15029 - 15035
In this work, we describe the synthesis and structure of the quaternary transition-metal cyanamides Na2MnSn2(NCN)6 and Li2MnSn2(NCN)6. These phases crystallise... 
Journal Article
Dalton Transactions, ISSN 1477-9226, 01/2019, Volume 48, Issue 40, pp. 15029 - 15035
In this work, we describe the synthesis and structure of the quaternary transition-metal cyanamides Na2MnSn2(NCN)6 and Li2MnSn2(NCN)6. These phases crystallise... 
Organic chemistry | Corundum | Transition metals | Anions | Synthesis | Ions | Cations | Structural hierarchy | Arsenides | Cyanamides | Metal ions | Symmetry
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 12/2015, Volume 54, Issue 51, pp. 15334 - 15340
Synthesis and utilization of nanocrystals are highly active fields of current research, but they require a thorough understanding of the underlying crystal... 
density functional calculations | chalcogenides | materials science | surfaces | nanostructures | SEMICONDUCTOR | COLLOIDAL NANOCRYSTALS | TOPOLOGICAL CRYSTALLINE INSULATOR | SNTE | 1ST PRINCIPLES | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM DOTS | SHAPE | SUPERLATTICES | EXTINCTION COEFFICIENT | PBSE NANOCRYSTALS | Nanocrystals
Journal Article
Metals, ISSN 2075-4701, 09/2018, Volume 8, Issue 9, p. 705
At the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | n/a
Journal Article
Carbon, ISSN 0008-6223, 07/2019, Volume 148, pp. 151 - 158
On the basis of first-principles calculations, we contrast the favorable total energies of certain carbon allotropes with their uncompetitive bonding strengths... 
CHEMISTRY, PHYSICAL | C-60 | MATERIALS SCIENCE, MULTIDISCIPLINARY | INITIO MOLECULAR-DYNAMICS | Bonds | Rankings | Graphite | Infrared spectroscopy | First principles | Diamonds | Topology | Carbon | Allotropy | Covalent bonds | Covalence | Chemical bonds | Bonding strength | Density functional theory | Chemical synthesis
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 05/2016, Volume 237, p. 404
The pressure-dependence of the stabilities of several MoO.sub.2 phases has been investigated by density-functional theory (GGA/PBE/PAW). Out of a set of 15... 
Thermodynamics | Analysis
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2015, Volume 54, Issue 17, pp. 8800 - 8807
We report a synthetic and theoretical study of the solid solution Sn x Fe4–x N (0 ≤ x ≤ 0.9). A previously published ammonolytic synthesis was successfully... 
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2015, Volume 54, Issue 17, pp. 8800 - 8807
We report a synthetic and theoretical study of the solid solution Sn sub(x)Fe sub(4-x)N (0 [< or =] x [< or =] 0.9). A previously published ammonolytic... 
Nitrides | Concentration (composition) | Phases | Synthesis | Solid solutions | Miscibility gap | Tin | Iron nitride
Journal Article
AIP Advances, ISSN 2158-3226, 05/2016, Volume 6, Issue 5, pp. 55107 - 055107-11
Based on comprehensive experimental and quantum-theoretical investigations, we identify Sn0.9Fe3.1N as a canonical spin glass and the first ternary iron... 
PHYSICS, APPLIED | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | SOLIDS | DYNAMICS | FE4N | NANOSCIENCE & NANOTECHNOLOGY | MAGNETIC-PROPERTIES | COHP | PLANE-WAVE | Time dependence | Temperature dependence | Spin glasses | Electronic structure | Dilution | Solid solutions | Magnetic permeability | Ferromagnetism | Coupling | Iron nitride | Magnetic measurement | Distribution functions
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2013, Volume 117, Issue 29, pp. 15075 - 15089
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2557 - 2567
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 10/2019, Volume 123, Issue 43, pp. 9328 - 9335
Using first-principles density-functional theory calculations, an in-depth study on the divalent 3d transition-metal carbodiimides with the general formula... 
CUNCN | OXIDE | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MNNCN | MAGNETIC-PROPERTIES | TOOL
Journal Article
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