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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
Inorganic Chemistry, ISSN 0020-1669, 09/2017, Volume 56, Issue 18, pp. 11398 - 11405
Through explorations of the silicon-tellurium system we identified the extremely air-sensitive, red Si Te ≡Si Te that is a silicon-deficient relative of the... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2011, Volume 115, Issue 21, pp. 5461 - 5466
Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual... 
A: Molecular Structure, Quantum Chemistry, General Theory | BRILLOUIN-ZONE INTEGRATIONS | CHEMISTRY, PHYSICAL | EXTENDED HUCKEL THEORY | METALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRONIC-STRUCTURE | Chemical bonds | Density functionals | Usage | Electron configuration | Chemical properties | Analysis
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2017, Volume 121, Issue 40, pp. 7778 - 7786
We have performed an in-depth study of the chemical bonding in manganese oxide (MnO) and carbodiimide (MnNCN) from correlated spin-polarized density functional... 
AUGMENTED-WAVE METHOD | GROUND-STATE | NIO | CRYSTAL-STRUCTURE | SOLID-SOLUTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TRANSITION-METAL CARBODIIMIDES | MAGNETIC-PROPERTIES | DENSITY-FUNCTIONAL THEORY | PLANE-WAVE | ELECTRONIC-STRUCTURE | Chemical bonds | Molecular dynamics | Usage | Chemical properties | Imidazole | Analysis
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2017, Volume 121, Issue 6, pp. 1381 - 1387
Intermolecular bonds play a crucial role in the rational design of crystal structures, dubbed crystal engineering. The relatively new term tetrel bonds (TBs)... 
VISUALIZATION | HYDROGEN | POPULATION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | COOPERATIVITY | CHALCOGEN | PLANE-WAVE | ORGANIC-CRYSTALS | Chemical bonds | Molecular dynamics | Electron configuration | Analysis | Amplification | Electronic structure | Stabilization | Crystals | Bonding strength | Strength | Crystal structure
Journal Article
ChemPhysChem, ISSN 1439-4235, 09/2013, Volume 14, Issue 13, pp. 3108 - 3111
T(h)in telluride films: Density functional theory reveals that the relative stability of topologically insulating tin telluride (SnTe) surfaces may strongly... 
tin | density functional calculations | vacancies | tellurides | computational chemistry | AUGMENTED-WAVE METHOD | SHAPES | NANOCRYSTALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INSULATORS | FILMS | TOOL
Journal Article
RSC Advances, ISSN 2046-2069, 09/2019, Volume 9, Issue 51, pp. 29821 - 29830
Chemically understanding the electronic structure of a given material provides valuable information about its chemical as well as physical nature and, hence,... 
Journal Article
Chemical Science, ISSN 2041-6520, 2014, Volume 5, Issue 3, pp. 894 - 903
Journal Article
Nature Materials, ISSN 1476-1122, 02/2007, Volume 6, Issue 2, pp. 122 - 128
Phase-change materials are of tremendous technological importance ranging from optical data storage to electronic memories. Despite this interest, many... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | BOND-BREAKING PROCESSES | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | GE2SB2TE5 | CRYSTAL | PSEUDOPOTENTIALS | ROCK-SALT | BLACK PHOSPHORUS | SYSTEMS | ELECTRONIC-STRUCTURE | Chemical bonds | Materials science | Theory | Crystal structure
Journal Article
ISSN 2050-7526, 3/2019, Volume 7, Issue 13, pp. 3822 - 3828
We present the chemical synthesis, crystal-structure determination, and magnetic properties of the quaternary iron nitrides Sn x Ge 1− x Fe 3 N (0 < x < 1).... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2014, Volume 118, Issue 17, pp. 3193 - 3200
Halogen bonds (XBs) are intriguing noncovalent interactions that are frequently being exploited for crystal engineering. Recently, similar bonding mechanisms... 
VAN | DFT | CRYSTAL-STRUCTURE-PREDICTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | INITIO | TOTAL-ENERGY CALCULATIONS | POLYMORPHS | INTERMOLECULAR INTERACTIONS | Density functionals | Halogens | Analysis | Amplification | Oligomers | Electronic structure | Crystals | Clusters | Molecular chains | Crystal structure
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 02/2011, Volume 17, Issue 9, pp. 2598 - 2603
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 09/2014, Volume 53, Issue 40, pp. 10817 - 10820
Journal Article