X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (22405) 22405
Conference Proceeding (974) 974
Publication (869) 869
Book Chapter (164) 164
Government Document (104) 104
Dissertation (89) 89
Newspaper Article (79) 79
Book Review (13) 13
Magazine Article (7) 7
Book / eBook (6) 6
Trade Publication Article (4) 4
Paper (3) 3
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
first principles (9310) 9310
materials science, multidisciplinary (5797) 5797
physics, condensed matter (4078) 4078
mathematical analysis (4069) 4069
chemistry, physical (3607) 3607
first-principles calculations (3502) 3502
physics, applied (3240) 3240
first-principles (3200) 3200
electronic structure (3165) 3165
density functional theory (2841) 2841
first-principles calculation (2417) 2417
analysis (1921) 1921
total-energy calculations (1895) 1895
graphene (1688) 1688
metallurgy & metallurgical engineering (1613) 1613
optical properties (1504) 1504
adsorption (1500) 1500
physics, multidisciplinary (1480) 1480
magnetic properties (1424) 1424
nanoscience & nanotechnology (1347) 1347
dichtefunktionaltheorie (1269) 1269
elastic properties (1255) 1255
ferromagnetism (1255) 1255
alloys (1247) 1247
stability (1217) 1217
electronic-structure (1182) 1182
ab-initio (1177) 1177
physics (1127) 1127
1st-principles (1126) 1126
elektronische struktur (1085) 1085
physics, atomic, molecular & chemical (1068) 1068
magnetism (1063) 1063
electronic properties (1058) 1058
semiconductors (1057) 1057
materials science (1020) 1020
mechanical properties (995) 995
metals (975) 975
chemistry, multidisciplinary (923) 923
crystal structure (916) 916
organic chemistry (903) 903
energy (883) 883
doping (874) 874
augmented-wave method (873) 873
temperature (870) 870
bandlücke (839) 839
hydrogen (837) 837
thermodynamic properties (832) 832
computer simulation (828) 828
energy gap (798) 798
transition (794) 794
thermodynamics (792) 792
crystals (786) 786
anisotropy (749) 749
silicon (743) 743
iron (735) 735
first principles calculations (721) 721
density functionals (700) 700
carbon (688) 688
diffusion (683) 683
electrons (682) 682
density (677) 677
defects (671) 671
wave basis-set (660) 660
mathematical models (654) 654
optical-properties (646) 646
phase transitions (637) 637
elektron (636) 636
monolayers (625) 625
characterization and evaluation of materials (618) 618
approximation (617) 617
density-functional theory (612) 612
condensed matter (598) 598
molecular dynamics (588) 588
free energy (585) 585
magnetic moments (560) 560
oxidation (548) 548
thin-films (543) 543
chemistry (541) 541
vacancies (538) 538
zustandsdichte (537) 537
crystal-structure (535) 535
polarization (531) 531
first principles calculation (529) 529
nickel (529) 529
structural stability (525) 525
surface (522) 522
oxygen (518) 518
aluminum (517) 517
growth (517) 517
intermetallic compounds (516) 516
materials science, coatings & films (515) 515
films (514) 514
electrochemistry (510) 510
superconductivity (508) 508
lattice parameters (501) 501
pseudopotentials (498) 498
generalized gradient approximation (497) 497
mechanical-properties (495) 495
lithium (493) 493
initio molecular-dynamics (492) 492
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (22515) 22515
Chinese (569) 569
Japanese (418) 418
German (16) 16
Korean (16) 16
French (14) 14
Russian (10) 10
Ukrainian (8) 8
Portuguese (5) 5
Spanish (5) 5
Latvian (3) 3
Swedish (2) 2
Arabic (1) 1
Turkish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Alloys and Compounds, ISSN 0925-8388, 01/2015, Volume 619, pp. 788 - 793
The elastic properties and electronic structures of partially ordered and disordered Zr(C N ) solid solution compounds were investigated using first principles... 
First principles calculations | Special quasi-random structure | Electronic properties | Atomic configuration | Elastic properties | ENERGY | BCC | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | AB-INITIO | CHEMISTRY, PHYSICAL | ZRC | TRANSITION | PHASE | 1ST-PRINCIPLES | ALLOYS | HARDNESS
Journal Article
Scripta Materialia, ISSN 1359-6462, 11/2015, Volume 108, pp. 1 - 5
Journal Article
Computational Materials Science, ISSN 0927-0256, 02/2016, Volume 113, pp. 98 - 103
Total charge density 3D distribution maps of IrB with hexagonal structure, IrB with orthorhombic structure and IrB , respectively. The first-principles... 
Mechanical properties | Electronic structure | Stability | First-principles | BORIDES | REB3 | ELASTIC PROPERTIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | NACL | CRYSTAL-STRUCTURES | Density functionals | Thermodynamics | Specific gravity | Analysis | Bonds | Borides | Shear modulus | Mathematical analysis | Phase stability | Iridium | Bulk modulus
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2016, Volume 28, Issue 30, pp. 303001 - 303027
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2019, Volume 40, Issue 8, pp. 925 - 932
First principles electrodyanmics and quantum chemical simulations are performed to gain insights into the underlying mechanisms of the surface enhanced Raman... 
quantum chemical simulation | plasmonics | surface enhanced Raman scattering | alloy nanostructures | 2,2'-BIPYRIDINE | ENHANCED RAMAN-SPECTROSCOPY | SINGLE-MOLECULE | PYRIDINE | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION | RANDOMIZATION | CLUSTERS | RANDOM PATTERNS | BASIS-SETS | SCATTERING
Journal Article
Acta Materialia, ISSN 1359-6454, 2012, Volume 60, Issue 1, pp. 208 - 217
Journal Article
Nanoscale, ISSN 2040-3364, 01/2018, Volume 10, Issue 24, pp. 11349 - 11356
The novel properties of two-dimensional materials have motivated extensive studies focused on transition metal dichalcogenides (TMDs), which led to many... 
Interlayers | First principles | Vacancies | Metals | Hydrogen evolution | Phase control | Intercalation | Phase transitions | Molecular chains | Phenylenediamine | Hydrothermal reactions | Molybdenum disulfide | Mathematical analysis | Production methods | Catalysis | Charge transfer | Chemical synthesis | Carrier density
Journal Article
physica status solidi (b), ISSN 0370-1972, 06/2015, Volume 252, Issue 6, pp. 1230 - 1234
We evaluate the electronic structures of Cu2SnS3 (CTS) and related compounds, Cu2GeS3 (CGS), Cu2SiS3 (CSS), Cu2SnSe3 (CTSe), Cu2GeSe3 (CGSe), and Cu2SiSe3... 
Cu2SnSe3 | first‐principles calculation | Cu2SnS3 | band‐gap energy | Cu2GeS3 | Cu2SiS3 | PHYSICS, CONDENSED MATTER | band-gap energy | first-principles calculation | CRYSTAL-STRUCTURE | GROWTH | TOTAL-ENERGY CALCULATIONS
Journal Article
Applied Surface Science, ISSN 0169-4332, 12/2015, Volume 357, pp. 1613 - 1618
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 11/2018, Volume 529, pp. 426 - 431
A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design... 
Co-doped graphene | Catalytic effect | Anchor material | Lithium–sulfur battery | First-principles | CARBON | MECHANISM | CHEMISTRY, PHYSICAL | HYBRID SEPARATOR | Lithium-sulfur battery | CATHODE | CYCLING STABILITY | SURFACE | LI2S | POLYSULFIDES | Sulfur compounds | Graphene | Analysis | Force and energy | Batteries | Catalysis | Sulfur
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 07/2018, Volume 43, Issue 29, pp. 13632 - 13638
The hydrogen (H) diffusion process is a crucial issue related to storage of plutonium safely. In this work, first-principles GGA +  calculation is performed to... 
First-principles calculations | Pu hydrides | Hydriding and diffusion | Hydrogen | PACS numbers
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2456 - 2468
Journal Article
by Wang, Z and Yang, L and Yang, K and Deng, R and Li, SW
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 02/2020, Volume 32, Issue 9, p. 095402
The changes of methane hydrate lattice with the decrease of cage occupancy were calculated by first-principles methods. The calculation results show that the... 
PHYSICS, CONDENSED MATTER | van der Waals?Platteeuw theory | THERMODYNAMIC STABILITY | GUEST MOLECULES | NATURAL-GAS HYDRATE | CH4 | effects | PHASE | methane hydrate | CO2 HYDRATE | DYNAMICS | CLATHRATE HYDRATE | DIFFRACTION | first-principle calculations | SCIENCE | cage occupancy
Journal Article