X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (895) 895
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 (103) 103
crystal structure (97) 97
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 (47) 47
electronic structure (45) 45
nitrides (42) 42
nitrogen, n (42) 42
crystallography (41) 41
augmented-wave method (40) 40
plane-wave (39) 39
x-ray diffraction (38) 38
initio molecular-dynamics (37) 37
metals (37) 37
electronic-structure (35) 35
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
solids (26) 26
dielectric properties, magnetic properties (25) 25
magnetic properties (25) 25
magnetism (25) 25
cohp (24) 24
physics, condensed matter (24) 24
transition metals (24) 24
basis-set (23) 23
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
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
energy (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
index medicus (14) 14
intermetallic compounds (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
dynamics (13) 13
indium (13) 13
lithium (13) 13
molecules (13) 13
oxynitrides (13) 13
ab-initio-berechnung (12) 12
anions (12) 12
dft (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


Dalton transactions (Cambridge, England : 2003), 09/2019
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
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 02/2015, Volume 54, Issue 6, p. 1954
An unexpected polymorph of the highly energetic phase CuN.sub.3 has been synthesized and crystallizes in the orthorhombic space group Cmcm with a=3.3635(7),... 
Nitrogen | Graphene
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2017, Volume 56, Issue 34, pp. 10204 - 10208
A hexagonal phase in the ternary Ge–Se–Te system with an approximate composition of GeSe0.75Te0.25 has been known since the 1960s but its structure has... 
X-ray diffraction | ab initio calculations | chalcogenides | DOE | solid-state structures | SYSTEM | AUGMENTED-WAVE METHOD | COMPOUND | CRYSTAL | GE2SB2TE5 | CHANGE MEMORY | CHEMISTRY, MULTIDISCIPLINARY | SOLIDS | DIFFRACTION | BASIS-SET | PLANE-WAVE | Electron microscopy | Analysis | Single crystals | Electronic structure | Chemical transport | Energy | Ternary systems | Crystals | Chemical bonds | Hexagonal phase | Bonding
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 08/2013, Volume 117, Issue 33, p. 7980
Journal Article
Zeitschrift für anorganische und allgemeine Chemie, ISSN 0044-2313, 12/2018, Volume 644, Issue 24, pp. 1881 - 1885
The high‐pressure behavior of lead cyanamide, PbNCN, was studied using the diamond anvil cell technique and in situ X‐ray powder diffraction at room... 
Lead | DFT calculation | Cyanamide | CRYSTAL-STRUCTURE | TOTAL-ENERGY CALCULATIONS | CHEMISTRY, INORGANIC & NUCLEAR | TRANSITION | DENSITY | 1ST | PHASE | SOLIDS | CARBODIIMIDE | LITHIUM | PLANE-WAVE
Journal Article
Chemical Communications, ISSN 1359-7345, 10/2014, Volume 50, Issue 78, pp. 11547 - 11549
The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator... 
CHARGE-DENSITY | NEUTRON-DIFFRACTION | X-RAY | ATOMS | COHP | PLANE-WAVE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES
Journal Article
Chemical Communications: Chem Comm, ISSN 1359-7345, 09/2014, Volume 50, Issue 78, pp. 11547 - 11549
The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator... 
Chemical bonds | Solid state | Covalence | Hydrogen bonds | Indicators | Crystals
Journal Article
Zeitschrift für anorganische und allgemeine Chemie, ISSN 0044-2313, 04/2014, Volume 640, Issue 5, pp. 846 - 850
Journal Article
Acta Physica Polonica B, ISSN 0587-4254, 04/2016, Volume 47, Issue 4, pp. 1165 - 1175
A well-defined spatial orientation of atomic basis functions is essential for the correct analysis of quantum-mechanical calculations in terms of chemical... 
BRILLOUIN-ZONE INTEGRATIONS | TRANSFORMATION | AUGMENTED-WAVE METHOD | PHYSICS, MULTIDISCIPLINARY | SOLIDS | TOTAL-ENERGY CALCULATIONS | COHP | BASIS-SET | PLANE-WAVE | ELECTRONIC-STRUCTURE
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 05/2017, Volume 50, Issue 5, pp. 1231 - 1239
Molecular compounds, organic and inorganic, crystallize in diverse and complex structures. They continue to inspire synthetic efforts and “crystal... 
CHARGE-DENSITY | ALPHA-CHITIN | ENERGY | NEUTRON-DIFFRACTION | ATOM-ATOM BONDS | 1ST PRINCIPLES | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE THEORY | SOLID-STATE | ORGANIC-CRYSTALS | HYDROGEN-BONDS
Journal Article
Zeitschrift fuer Anorganische und Allgemeine Chemie, ISSN 0044-2313, 05/2018, Volume 644, Issue 22
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2019, Volume 40, Issue 18, pp. 1693 - 1700
Identifying strategies for beneficial band engineering is crucial for the optimization of thermoelectric (TE) materials. In this study, we demonstrate the... 
band engineering | band‐resolved COHP | Mg3Sb2 | thermoelectric | bonding ionicity | PHASES | ZINTL COMPOUNDS | COHP | CHEMISTRY, MULTIDISCIPLINARY | HIGH THERMOELECTRIC PERFORMANCE | CHEMISTRY | band-resolved COHP | PLANE-WAVE | SCATTERING | Anisotropy | Electric properties
Journal Article
physica status solidi (RRL) – Rapid Research Letters, ISSN 1862-6254, 04/2019, Volume 13, Issue 4, pp. 1800579 - n/a
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 05/2004, Volume 43, Issue 9, pp. 2803 - 2809
Four ionic liquid (IL) salts containing the 1-butyl-2,3-dimethylimidazolium (BDMIM) and 1-allyl-2,3-dimethylimidazolium (ADMIM) cations have been prepared; the... 
SALTS | ALKYLATION | WATER | CHEMISTRY, INORGANIC & NUCLEAR | Chemical bonds | Chemical compounds | Hydrogen bonding | Analysis
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 02/2012, Volume 12, Issue 2, pp. 1014 - 1021
Organic molecules crystallize in manifold structures. The last few decades have seen the rise of high-resolution X-ray diffraction techniques that make the... 
P-HYDROXYACETANILIDE | MOLECULAR-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | INTERACTION ENERGIES | NEUTRON-DIFFRACTION | PARACETAMOL | CRYSTALLOGRAPHY | MONOCLINIC FORM | CHEMISTRY, MULTIDISCIPLINARY | TEMPERATURE | DENSITY-FUNCTIONAL THEORY | VAN-DER-WAALS | STRUCTURE PREDICTION
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 04/2011, Volume 50, Issue 8, p. 3799
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 01/2016, Volume 55, Issue 5, pp. 1652 - 1657
For the Ti/O system, three titanium monoxide (TiO) phases (alpha, beta, and gamma) with defective NaCl-type structures and a high-temperature hexagonal phase... 
titanium monoxide | polymorphism | computational chemistry | chemical bonding | phase stability | PHASES | SEMICONDUCTOR-METAL TRANSITION | CRYSTAL STRUCTURE | VACANCY | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | OXYGEN | ALPHA-TITANIUM | SOLIDS | CHEMISTRY | PLANE-WAVE
Journal Article
ISSN 2041-6520, 2/2014, Volume 5, Issue 3, pp. 894 - 93
Germanium dioxide (GeO 2 ) finds increasing application on the nanoscale, which calls for a detailed understanding of its crystal surfaces. In particular, the... 
Journal Article
No results were found for your search.

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