X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (42203) 42203
Publication (2388) 2388
Conference Proceeding (600) 600
Book Chapter (386) 386
Dissertation (276) 276
Book Review (113) 113
Paper (33) 33
Book / eBook (14) 14
Government Document (13) 13
Data Set (4) 4
Magazine Article (4) 4
Reference (1) 1
Technical Report (1) 1
Web Resource (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
dft (20132) 20132
chemistry, physical (14018) 14018
dft calculations (9743) 9743
chemistry, multidisciplinary (7463) 7463
analysis (5900) 5900
density functional theory (5662) 5662
chemistry (5621) 5621
density-functional theory (4297) 4297
spectroscopy (4106) 4106
index medicus (4022) 4022
materials science, multidisciplinary (4009) 4009
density functionals (3870) 3870
chemistry, inorganic & nuclear (3830) 3830
adsorption (3689) 3689
ab-initio (3567) 3567
physics, atomic, molecular & chemical (3526) 3526
mathematical analysis (3153) 3153
derivatives (2963) 2963
density (2934) 2934
dichtefunktionaltheorie (2824) 2824
physics, condensed matter (2737) 2737
dft calculation (2648) 2648
complexes (2433) 2433
dft-berechnung (2426) 2426
chemistry, organic (2364) 2364
crystallography (2274) 2274
hydrogen (2265) 2265
organic chemistry (2144) 2144
crystal-structure (2132) 2132
physical chemistry (2052) 2052
catalysis (2048) 2048
spectra (2038) 2038
physics, applied (2031) 2031
ligands (1955) 1955
dft-calculation (1954) 1954
crystal structure (1891) 1891
biochemistry & molecular biology (1825) 1825
molecular structure (1742) 1742
theoretical and computational chemistry (1674) 1674
nanoscience & nanotechnology (1621) 1621
electronic-structure (1617) 1617
thermodynamics (1579) 1579
oxidation (1573) 1573
mechanism (1563) 1563
density-functional-theory (1519) 1519
molecules (1497) 1497
energy (1482) 1482
specific gravity (1462) 1462
inorganic chemistry (1457) 1457
chemical properties (1420) 1420
engineering, chemical (1416) 1416
electronic structure (1402) 1402
td-dft (1401) 1401
total-energy calculations (1373) 1373
computer applications in chemistry (1371) 1371
crystals (1353) 1353
catalysts (1338) 1338
reactivity (1337) 1337
hydrogen bonding (1333) 1333
exchange (1315) 1315
structure (1311) 1311
nmr (1306) 1306
molecular-structure (1305) 1305
graphene (1252) 1252
copper (1229) 1229
electrochemistry (1222) 1222
approximation (1204) 1204
computer science, interdisciplinary applications (1183) 1183
chemical sciences (1176) 1176
optical properties (1168) 1168
nanoparticles (1148) 1148
biophysics (1140) 1140
stability (1107) 1107
fluorescence (1090) 1090
water (1087) 1087
raman spectroscopy (1081) 1081
models, molecular (1076) 1076
ligand (1072) 1072
basis-sets (1061) 1061
surface (984) 984
quantum theory (976) 976
characterization and evaluation of materials (973) 973
effective core potentials (957) 957
chemistry, applied (917) 917
molecular calculations (916) 916
electrons (909) 909
oxygen (894) 894
kinetics (883) 883
elektron (877) 877
investigations (870) 870
molecular medicine (865) 865
carbon (855) 855
clusters (852) 852
computer appl. in life sciences (852) 852
performance (842) 842
acid (841) 841
design (834) 834
physics (819) 819
x-ray diffraction (816) 816
vibrational-spectra (814) 814
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (42772) 42772
Chinese (441) 441
French (206) 206
German (202) 202
Japanese (134) 134
Spanish (21) 21
Portuguese (16) 16
Korean (13) 13
Russian (10) 10
Arabic (8) 8
Swedish (6) 6
Catalan (3) 3
Polish (2) 2
Ukrainian (2) 2
Bulgarian (1) 1
Croatian (1) 1
Indonesian (1) 1
Latvian (1) 1
Lithuanian (1) 1
Malay (1) 1
Persian (1) 1
Turkish (1) 1
Welsh (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5124 - 5133
Journal Article
Electrochimica Acta, ISSN 0013-4686, 2010, Volume 55, Issue 27, pp. 7975 - 7981
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations. We find that at low overpotentials... 
Reaction mechanism | Oxygen reduction reaction | DFT | ELECTROLYSIS | DIAGRAMS | ELECTROCHEMISTRY | PHASE | SINGLE-CRYSTAL SURFACES | PLATINUM | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 08/2017, Volume 29, Issue 36, p. 365802
The synthesis, crystal structures and magnetic properties of Ba2La2MW2O12 (M = Mn, Co, Ni, Zn) were investigated. They crystallize in the 12-layer polytype of... 
DFT calculation | neutron diffraction | B-site defected 12L-perovskite | magnetic interaction | triangular lattice | cation ordering | SYSTEM | PHYSICS, CONDENSED MATTER | OPTICAL-PROPERTIES | CATIONIC VACANCIES | HEXAGONAL PEROVSKITES | L-STACKING POLYTYPES | ELECTRONIC-STRUCTURE
Journal Article
Dyes and Pigments, ISSN 0143-7208, 10/2018, Volume 157, pp. 47 - 54
The Eu3+ ion activated pyrochlore-type La2Zr2O7 red emitting phosphor was prepared through solid-state reaction. The electronic structure of La2Zr2O7 was... 
w-LEDs | DFT calculation | Phosphors | La2Zr2O7: Eu3 | Eu | POTENTIAL APPLICATION | MATERIALS SCIENCE, TEXTILES | FIELD | LIGHT-EMITTING-DIODES | ENGINEERING, CHEMICAL | PHOTOLUMINESCENCE PROPERTIES | TEMPERATURE | ENHANCEMENT | La2Zr2O7 : Eu3 | ENERGY-TRANSFER | CHEMISTRY, APPLIED | LI | ELECTRONIC-STRUCTURE
Journal Article
2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT) is one of the most frequently used... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
Zeitschrift für anorganische und allgemeine Chemie, ISSN 0044-2313, 11/2017, Volume 643, Issue 20, pp. 1245 - 1252
Journal Article
Computer Physics Communications, ISSN 0010-4655, 03/2018, Volume 224, pp. 90 - 97
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that... 
DFT calculation | Spin–orbit coupling | Spin-orbit coupling | INSULATORS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | EXCHANGE | PHYSICS, MATHEMATICAL | Physics - Materials Science
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1412 - 1432
The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potentiala key component of the... 
ACCURATE | DESIGN | CONTINUUM SOLVATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | ELECTROSTATICS | MOLECULAR-DYNAMICS SIMULATIONS | DENSITY-FUNCTIONAL THEORY | ITERATIVE MINIMIZATION | DFT CALCULATIONS | EQUATION
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 01/2019, Volume 770, pp. 523 - 534
Journal Article
Chemical Engineering Journal, ISSN 1385-8947, 03/2016, Volume 287, pp. 448 - 455
The graphene oxides (GOs) have been studied extensively in multidisciplinary areas owing to their excellent physicochemical properties. The high theoretical... 
DFT calculation | U(VI) | Graphene oxides | Surface complexation | AQUEOUS-SOLUTIONS | NANOSHEETS | GRAPHITE OXIDE | DENSITY-FUNCTIONAL THERMOCHEMISTRY | ADSORPTION | CARBON NANOTUBES | EXAFS | ENGINEERING, CHEMICAL | URANIUM(VI) | REMOVAL | ENGINEERING, ENVIRONMENTAL | EFFICIENT ENRICHMENT | Graphene | Oxides | Graphite
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2018, Volume 14, Issue 2, pp. 710 - 725
Benchmarking is an every-day task in computational chemistry, yet making meaningful comparisons between different methods is nontrivial. Benchmark studies... 
CHARGE-TRANSFER CHARACTER | WAVE-FUNCTIONS | EXCITATION-ENERGIES | ELECTRONIC-TRANSITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | POLARIZATION PROPAGATOR | TD-DFT
Journal Article
Dyes and Pigments, ISSN 0143-7208, 2010, Volume 84, Issue 1, pp. 36 - 53
Journal Article