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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
ISSN 1463-9076, 8/2019, Volume 21, Issue 33, pp. 18138 - 18148
Deductive molecular mechanics is applied to study the relative stability and mechanical properties of carbon allotropes containing isolated σ-bonds. Our... 
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 33, pp. 18138 - 18148
Deductive molecular mechanics is applied to study the relative stability and mechanical properties of carbon allotropes containing isolated σ-bonds. Our... 
Organic chemistry | Mechanics (physics) | Electronic structure | Stability | Mechanical properties | Density functional theory | Carbon | Allotropy
Journal Article
03/2008, ISBN 9783527314102, 293
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this... 
Solid state chemistry | Materials
eBook
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2011, Volume 13, Issue 29, pp. 13238 - 13246
The method of atom-atom potentials, previously applied to the analysis of pure molecular crystals formed by either low-spin (LS) or high-spin (HS) forms (spin... 
Design engineering | Mixed crystals | Mathematical analysis | Enthalpy | Crystals | Mathematical models | Isomers | Crossovers
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2007, Volume 75, Issue 17
Journal Article
2005, ISBN 9783527314102
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this... 
Solid state chemistry | Mathematics
eBook
Journal of Solid State Chemistry, ISSN 0022-4596, 2011, Volume 184, Issue 1, pp. 7 - 11
A new silver nitride, AgTaN , was synthesized from NaTaN by a cation-exchange reaction, using a AgNO –NH NO flux at 175 °C. Its crystal structure type is... 
Topotactic reaction | Delafossite | Nitride | Exchange reaction | Soft chemistry
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 01/2011, Volume 184, Issue 1, pp. 7 - 11
A new silver nitride, AgTaN sub(2), was synthesized from NaTaN sub(2) by a cation-exchange reaction, using a AgNO sub(3)-NH sub(4)NO sub(3) flux at 175 degree... 
Hexagonal lattice | Nitrides | Silver | Tantalum | X-rays | Electron microscopes | Cations | Combustion | Deviation
Journal Article
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 09/2011, Volume 111, Issue 11, pp. 2490 - 2509
We present a detailed analysis of the results of our numerical study of the crystal and electronic structure of the room temperature organometallic ferrimagnet... 
magnetic properties | room temperature organometallic magnet | LSDA U Study | electronic structure
Journal Article
02/2010
We present a detailed analysis of the results of our numerical study of the crystal and electronic structure of the room temperature organometallic ferrimagnet... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2008, Volume 29, Issue 13, pp. 2220 - 2233
We study numerically the crystal and electronic structure of the room temperature organometallic ferromagnet of general composition V(TCNE)x × y solvent with x... 
spatial structure | numerical study | organometallic magnets | band model | electronic structure | Band model | Electronic structure | Organometallic magnets | Spatial structure | Numerical study
Journal Article
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
Physical Review B, ISSN 1098-0121, 05/2007, Volume 75, Issue 17
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 09/2019, Volume 21, Issue 33, pp. 18138 - 18148
Deductive molecular mechanics is applied to study the relative stability and mechanical properties of carbon allotropes containing isolated sigma -bonds. Our... 
PRESSURE | DIAMOND | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PLANE-WAVE | BOND-ORDER | VALENCE
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2557 - 2567
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
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