X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (51716) 51716
Publication (3795) 3795
Book Chapter (226) 226
Book Review (136) 136
Conference Proceeding (90) 90
Dissertation (13) 13
Paper (13) 13
Book / eBook (10) 10
Government Document (9) 9
Web Resource (3) 3
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (22312) 22312
physics, atomic, molecular & chemical (18529) 18529
basis-sets (15146) 15146
gaussian-basis sets (13055) 13055
total-energy calculations (10668) 10668
chemistry, multidisciplinary (7482) 7482
wave basis-set (7432) 7432
basis-set (6063) 6063
ab-initio (6038) 6038
correlated molecular calculations (5562) 5562
chemistry, inorganic & nuclear (5250) 5250
density-functional theory (5199) 5199
analysis (4980) 4980
molecular-orbital methods (4876) 4876
materials science, multidisciplinary (4754) 4754
atoms (4470) 4470
chemistry (4229) 4229
physics, condensed matter (4038) 4038
augmented-wave method (3704) 3704
index medicus (3535) 3535
density functional theory (3490) 3490
density (3407) 3407
spectroscopy (3327) 3327
wave-functions (3313) 3313
electronic-structure (3170) 3170
density functionals (2987) 2987
chemical properties (2949) 2949
metals (2807) 2807
mathematical analysis (2770) 2770
approximation (2731) 2731
complexes (2519) 2519
chemistry, organic (2485) 2485
molecular calculations (2443) 2443
research (2413) 2413
nanoscience & nanotechnology (2381) 2381
hydrogen (2363) 2363
molecules (2109) 2109
energy (2097) 2097
initio molecular-dynamics (2078) 2078
quantum theory (2032) 2032
physics, applied (1984) 1984
exchange (1946) 1946
spectra (1910) 1910
energies (1896) 1896
crystal-structure (1884) 1884
usage (1879) 1879
thermodynamics (1854) 1854
auxiliary basis-sets (1844) 1844
adsorption (1797) 1797
gas-phase (1700) 1700
dft (1694) 1694
ligands (1666) 1666
correlation-energy (1649) 1649
molecular structure (1610) 1610
clusters (1574) 1574
models, molecular (1560) 1560
chemical sciences (1549) 1549
physics (1531) 1531
molecular-dynamics (1503) 1503
effective core potentials (1446) 1446
transition (1435) 1435
dichtefunktionaltheorie (1403) 1403
electronic structure (1397) 1397
hartree-fock (1385) 1385
basis sets (1369) 1369
organic chemistry (1369) 1369
atoms li (1316) 1316
catalysis (1316) 1316
perturbation-theory (1311) 1311
generalized gradient approximation (1298) 1298
electrons (1289) 1289
density functional calculations (1281) 1281
structure (1281) 1281
water (1245) 1245
oxidation (1239) 1239
valence basis-sets (1232) 1232
consistent basis-sets (1196) 1196
computer simulation (1175) 1175
electron correlation (1172) 1172
ab initio calculations (1171) 1171
dynamics (1169) 1169
excited-states (1168) 1168
physical chemistry (1158) 1158
elements (1122) 1122
hydrogen bonding (1110) 1110
systems (1109) 1109
semiconductors (1101) 1101
derivatives (1085) 1085
ab-initio calculations (1080) 1080
mathematical models (1076) 1076
pseudopotentials (1066) 1066
organic-molecules (1045) 1045
quantum chemistry (1043) 1043
stability (1037) 1037
thermochemistry (1016) 1016
reactivity (1009) 1009
model (986) 986
physics, multidisciplinary (941) 941
compact effective potentials (932) 932
exponent basis-sets (929) 929
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (51608) 51608
Chinese (210) 210
German (171) 171
French (125) 125
Russian (43) 43
Japanese (33) 33
Portuguese (10) 10
Spanish (4) 4
Czech (2) 2
Hungarian (1) 1
Korean (1) 1
Ukrainian (1) 1
Welsh (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Physical Review Letters, ISSN 0031-9007, 04/2012, Volume 108, Issue 15, p. 155501
Because of its unique physical properties, graphene, a 2D honeycomb arrangement of carbon atoms, has attracted tremendous attention. Silicene, the graphene... 
TOTAL-ENERGY CALCULATIONS | METALS | PHYSICS, MULTIDISCIPLINARY | WAVE BASIS-SET
Journal Article
Physical Review Letters, ISSN 0031-9007, 09/2007, Volume 99, Issue 12, p. 127201
We report ferromagnetism in carbon-doped ZnO. Our first-principles calculations based on density functional theory predicted a magnetic moment of 2.02 mu(B)... 
PHYSICS, MULTIDISCIPLINARY | TOTAL-ENERGY CALCULATIONS | WAVE BASIS-SET
Journal Article
Nature Communications, ISSN 2041-1723, 01/2014, Volume 5
Boron is carbon's neighbour in the periodic table and has similar valence orbitals. However, boron cannot form graphene-like structures with a honeycomb... 
TRANSITION | CLUSTERS | MOLECULAR-ORBITAL METHODS | ANALOGS | MULTIDISCIPLINARY SCIENCES | AB-INITIO | 2-DIMENSIONAL BORON | BASIS-SET
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2013, Volume 110, Issue 7, p. 076801
We demonstrate that silicene, a 2D honeycomb lattice consisting of Si atoms, loses its Dirac fermion characteristics due to substrate-induced symmetry breaking... 
GRAPHENE | TOTAL-ENERGY CALCULATIONS | GRAPHITE | PHYSICS, MULTIDISCIPLINARY | WAVE BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 03/2014, Volume 89, Issue 12
I propose a van der Waals density functional (vdW-DF) that improves upon the description of energetics and geometries of molecules, solids, and adsorption... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | EXCHANGE ENERGY | BASIS-SET | GENERALIZED GRADIENT APPROXIMATION
Journal Article
Organic Letters, ISSN 1523-7060, 07/2016, Volume 18, Issue 13, pp. 3043 - 3045
The first examples of a photochemically induced vinylogous Nazarov-type cyclization forming a cyclo-heptadienone core are described. The reaction can be... 
VERSION | CHEMISTRY, ORGANIC | PHOTOCHEMISTRY | ADEQUATE | BASIS-SET
Journal Article
Applied Physics Express, ISSN 1882-0778, 4/2012, Volume 5, Issue 4, pp. 045802 - 045802-3
The structure of silicene, the two-dimensional honeycomb sheet of Si, grown on Ag(111) was investigated by scanning tunneling microscopy (STM) and low-energy... 
GRAPHENE | PHYSICS, APPLIED | TOTAL-ENERGY CALCULATIONS | BOND | COMPOUND | WAVE BASIS-SET
Journal Article
Nature Communications, ISSN 2041-1723, 01/2017, Volume 8, Issue 1, p. 13907
Scalable and sustainable solar hydrogen production through photocatalytic water splitting requires highly active and stable earth-abundant co-catalysts to... 
2-DIMENSIONAL TITANIUM CARBIDE | EVOLUTION | CDS | HIGH VOLUMETRIC CAPACITANCE | H-2 PRODUCTION | MOS2 | MULTIDISCIPLINARY SCIENCES | NANOSHEETS | TOTAL-ENERGY CALCULATIONS | CARBON NITRIDE | WAVE BASIS-SET
Journal Article
APPLIED PHYSICS LETTERS, ISSN 0003-6951, 10/2010, Volume 97, Issue 14, p. 142106
Using hybrid functionals we have investigated the role of oxygen vacancies and various impurities in the electrical and optical properties of the transparent... 
AUGMENTED-WAVE METHOD | SINGLE-CRYSTALS | PHYSICS, APPLIED | TOTAL-ENERGY CALCULATIONS | BASIS-SET
Journal Article
Physical Review B, Condensed Matter and Materials Physics, ISSN 1098-0121, 2007, Volume 76, Issue 7, pp. 073103-1 - 073103-4
We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density... 
PHYSICS, CONDENSED MATTER | PHASE | TOTAL-ENERGY CALCULATIONS | CARBON | FILMS | WAVE BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 07/2012, Volume 86, Issue 4
Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of... 
PHYSICS, CONDENSED MATTER | TEMPERATURE | METALS | SEMICONDUCTORS | SILICON | INITIO | SYSTEMS | TOTAL-ENERGY CALCULATIONS | WAVE BASIS-SET | DEPENDENCE
Journal Article
Nature Communications, ISSN 2041-1723, 11/2016, Volume 7, Issue 1, p. 13638
Platinum-based catalysts have been considered the most effective electrocatalysts for the hydrogen evolution reaction in water splitting. However, platinum... 
LAYER DEPOSITION | OXIDATION | DENSITY | SUPPORT | MULTIDISCIPLINARY SCIENCES | ELECTROCATALYST | OXYGEN REDUCTION REACTION | TOTAL-ENERGY CALCULATIONS | LOW-TEMPERATURE | NITROGEN-DOPED GRAPHENE | WAVE BASIS-SET
Journal Article
Chemistry of Materials, ISSN 0897-4756, 08/2013, Volume 25, Issue 15, pp. 3232 - 3238
The recent synthesis of single-layer GaS and GaSe opens the question of stability for other single-layer group-III monochalcogenides (MX, M = Ga and In, X = S,... 
monolayers | photocatalysis | nanostructures | semiconductors | AUGMENTED-WAVE METHOD | CELLS | PHOTODETECTORS | MOS2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | OXIDES | BASIS-SET
Journal Article
Physical Review Letters, ISSN 0031-9007, 07/2017, Volume 119, Issue 1
A Dirac fermion in a topological Dirac semimetal is a quadruple-degenerate quasiparticle state with a relativistic linear dispersion. Breaking either... 
TOPOLOGICAL INSULATORS | METALS | PHYSICS, MULTIDISCIPLINARY | PHOTOEMISSION | SURFACE | TOTAL-ENERGY CALCULATIONS | WEYL SEMIMETALS | WAVE BASIS-SET
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 10/2013, Volume 117, Issue 40, pp. 20440 - 20445
Some of the members of the family of single-layer transition-metal dichalcogenides have recently received a lot of attention for their promising electronic... 
AUGMENTED-WAVE METHOD | TRANSISTORS | MOS2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2014, Volume 90, Issue 8
Recently fabricated two-dimensional phosphorene crystal structures have demonstrated great potential in applications of electronics. In this paper, strain... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | TRANSISTORS | SI NANOWIRES | AB-INITIO | SILICON | GRAPHENE | BLACK PHOSPHORUS | TOTAL-ENERGY CALCULATIONS | BASIS-SET | QUANTUM DOTS
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2012, Volume 108, Issue 19, p. 197207
Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics... 
AUGMENTED-WAVE METHOD | ZIGZAG GRAPHENE NANORIBBONS | PHYSICS, MULTIDISCIPLINARY | SPINTRONICS | TOTAL-ENERGY CALCULATIONS | BASIS-SET | FERROMAGNET
Journal Article
Applied Physics Letters, ISSN 0003-6951, 01/2018, Volume 112, Issue 4, p. 42104
Using a combination of deep level transient spectroscopy, secondary ion mass spectrometry, proton irradiation, and hybrid functional calculations, we identify... 
PHYSICS, APPLIED | TOTAL-ENERGY CALCULATIONS | CRYSTAL | BETA-GA2O3 | WAVE BASIS-SET | MATERIALS SCIENCE
Journal Article
CrystEngComm, ISSN 1466-8033, 2009, Volume 11, Issue 1, pp. 19 - 32
In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach... 
DENSITY | ELECTROSTATIC COMPLEMENTARITY | MOLECULAR-CRYSTALS | AB-INITIO | CONFINEMENT | INTERFACES | INCLUSION | CRYSTALLOGRAPHY | BASIS-SET | CHEMISTRY, MULTIDISCIPLINARY | INTERMOLECULAR INTERACTIONS | ATOM
Journal Article