Articles

Search Articles

Advanced search
Help

Catalogue

Articles

Databases

X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (896) 896
Publication (20) 20
Book Review (11) 11
Conference Proceeding (6) 6
Book / eBook (5) 5
Data Set (4) 4
Book Chapter (3) 3
Patent (2) 2
Web Resource (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, inorganic & nuclear (102) 102
crystal structure (98) 98
chemistry, physical (92) 92
structure (91) 91
total-energy calculations (84) 84
materials science, multidisciplinary (72) 72
chemistry, multidisciplinary (66) 66
crystal-structure (66) 66
density-functional theory (54) 54
analysis (53) 53
crystals (50) 50
diffraction (46) 46
electronic structure (45) 45
augmented-wave method (43) 43
nitrides (42) 42
nitrogen, n (42) 42
crystallography (41) 41
plane-wave (39) 39
x-ray diffraction (39) 39
initio molecular-dynamics (37) 37
metals (37) 37
electronic-structure (36) 36
magnetic-properties (34) 34
chemical properties (30) 30
physics, atomic, molecular & chemical (30) 30
chemical bonds (29) 29
chemistry (27) 27
mathematical analysis (27) 27
chemical bonding (26) 26
iron (26) 26
dielectric properties, magnetic properties (25) 25
magnetic properties (25) 25
magnetism (25) 25
solids (25) 25
basis-set (24) 24
cohp (24) 24
physics, condensed matter (24) 24
transition metals (24) 24
cyanamide (23) 23
ferromagnetism (23) 23
density functional calculations (22) 22
usage (22) 22
synthesis (21) 21
transition (21) 21
ab-initio (20) 20
carbodiimide (20) 20
density (20) 20
density‐functional theory (20) 20
wave basis-set (20) 20
cobalt (19) 19
mathematical models (19) 19
metallurgy & metallurgical engineering (19) 19
neutron diffraction (19) 19
theory of the condensed state (19) 19
energy (18) 18
iron, fe (18) 18
kristallstruktur (18) 18
manganese (18) 18
neutron-diffraction (18) 18
physics, applied (18) 18
research (17) 17
x-rays (17) 17
carbon, c (16) 16
dichtefunktionaltheorie (16) 16
stability (16) 16
x-ray (16) 16
alloys (15) 15
carbon (15) 15
nanoscience & nanotechnology (15) 15
nitride (15) 15
bonding (14) 14
chemical synthesis (14) 14
density functionals (14) 14
intermetallic compounds (14) 14
lithium (14) 14
nitrogen (14) 14
organic chemistry (14) 14
röntgenbeugung (14) 14
temperature (14) 14
thermodynamics (14) 14
antiferromagnetism (13) 13
boron, b (13) 13
carbodiimides (13) 13
index medicus (13) 13
indium (13) 13
molecules (13) 13
oxynitrides (13) 13
ab-initio-berechnung (12) 12
anions (12) 12
dft (12) 12
dynamics (12) 12
molecular-dynamics (12) 12
oxides (12) 12
phases (12) 12
rietveld refinement (12) 12
tantalum (12) 12
chalcogenides (11) 11
density functional theory (11) 11
inorganic, organic, physical and analytical chemistry (11) 11
neutrons (11) 11
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


1. Computational chemistry of solid state materials
: a guide for materials scientists, chemists, physicists and others
by Dronskowski, Richard V
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
Details down arrow
2. Full Text LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
by Maintz, Stefan and Deringer, Volker L and Tchougréeff, Andrei L and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
3. Full Text The Extended Stability Range of Phosphorus Allotropes
by Bachhuber, Frederik and von Appen, Jörg and Dronskowski, Richard and Schmidt, Peer and Nilges, Tom and Pfitzner, Arno and Weihrich, Richard
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2014, Volume 53, Issue 43, pp. 11629 - 11633
Phosphorus displays fascinating structural diversity and the discovery of new modifications continues to attract attention. In this work, a complete stability... 
density functional calculations | structure elucidation | van der Waals interactions | phosphorus | Phosphorus | Density functional calculations | Van der waals interactions | Structure elucidation | SEMICONDUCTOR | CRYSTAL-STRUCTURE | POLYMER | CHEMISTRY | REPRESENTATION | TOTAL-ENERGY CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | INITIO MOLECULAR-DYNAMICS | Crystal structure | Covalence | Reproduction | Stability | Mathematical analysis | Allotropes | Displays | Nanorods
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
4. Ab initio triangle maps for new insights into the crystal wave functions of carbon allotropes
by Marc Esser and Richard Dronskowski
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
Details down arrow
5. Full Text Improved Ammonolytic Synthesis, Structure Determination, Electronic Structure, and Magnetic Properties of the Solid Solution Sn x Fe 4-x N (0 ≤ x ≤ 0.9)
by Scholz, Tanja and Dronskowski, Richard
Inorganic Chemistry, ISSN 0020-1669, 09/2015, Volume 54, Issue 17, pp. 8800 - 8807
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
6. Full Text First-Principles Approaches to Metals, Alloys, and Metallic Compounds
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
Details down arrow
Digital rights down arrow
loading Loading Rights
7. Full Text A new tilt and an old twist on the nickel arsenide structure-type: synthesis and characterisation of the quaternary transition-metal cyanamides A2MnSn2(NCN)6 (A = Li and Na)Electronic supplementary information (ESI) available. See DOI: 10.1039/c9dt03062j
by Corkett, Alex J and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
8. Full Text A new tilt and an old twist on the nickel arsenide structure-type: synthesis and characterisation of the quaternary transition-metal cyanamides A2MnSn2(NCN)6 (A = Li and Na)
by Corkett, Alex J and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
9. A new tilt and an old twist on the nickel arsenide structure-type: synthesis and characterisation of the quaternary transition-metal cyanamides A2MnSn2(NCN)6 (A = Li and Na) (Electronic supplementary information (ESI) available. See DOI: 10.1039/c9dt03062j)
by Alex J Corkett and Richard Dronskowski
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
Details down arrow
10. Full Text From Atomistic Surface Chemistry to Nanocrystals of Functional Chalcogenides
by Deringer, Volker L and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
11. Full Text First-principles approaches to metals, alloys, and metallic compounds
by Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
12. Full Text Covalent bonding versus total energy: On the attainability of certain predicted low-energy carbon allotropes
by Görne, Arno L and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
13. Full Text A first-principles study on new high-pressure metastable polymorphs of MoO.sub.2
by Becker, Nils and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
14. Full Text Improved ammonolytic synthesis, structure determination, electronic structure, and magnetic properties of the solid solution [Sn.sub.x][Fe.sub.4-x]N
by Scholz, Tanja and Dronskowski, Richard
Inorganic Chemistry, ISSN 0020-1669, 09/2015, Volume 54, Issue 17
Tin compounds | Iron compounds | Analysis | Chemical properties | Chemical synthesis | Structure | Electric properties
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
15. Full Text Improved Ammonolytic Synthesis, Structure Determination, Electronic Structure, and Magnetic Properties of the Solid Solution Sn x Fe4–x N (0 ≤ x ≤ 0.9)
by Scholz, Tanja and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
16. Improved Ammonolytic Synthesis, Structure Determination, Electronic Structure, and Magnetic Properties of the Solid Solution Sn sub(x)Fe sub(4-x)N (0 [< or =] x [< or =] 0.9)
by Scholz, Tanja and Dronskowski, Richard
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
Details down arrow
17. Full Text Spin-glass behavior of Sn0.9Fe3.1N: An experimental and quantum-theoretical study
by Scholz, Tanja and Dronskowski, Richard
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
Details down arrow
Digital rights down arrow
loading Loading Rights
18. Full Text DFT studies of pristine hexagonal Ge1Sb2Te 4(0001), Ge2Sb2Te5(0001), and Ge1Sb4Te7(0001) surfaces
by Deringer, Volker L and Dronskowski, Richard
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2013, Volume 117, Issue 29, pp. 15075 - 15089
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
19. Full Text Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids
by Maintz, Stefan and Deringer, Volker L and Tchougréeff, Andrei L and Dronskowski, Richard
Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2557 - 2567
Quantum‐chemical computations of solids benefit enormously from numerically efficient plane‐wave (PW) basis sets, and together with the projector... 
density‐functional theory | projector augmented‐wave method | crystal orbital Hamilton population | population analysis | chemical bonding | density-functional theory | projector augmented-wave method | AB-INITIO | TOTAL-ENERGY CALCULATIONS | CRYSTAL | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | BRILLOUIN-ZONE INTEGRATIONS | SYSTEMS | ATOMS | BASIS-SETS | TOOL
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
20. Full Text First-Principles Study of Divalent 3d Transition-Metal Carbodiimides
by Chen, KX and Dronskowski, R
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
Details down arrow
Digital rights down arrow
loading Loading Rights
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.