X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (105562) 105562
Publication (7511) 7511
Conference Proceeding (4436) 4436
Book Chapter (1064) 1064
Dissertation (432) 432
Book Review (197) 197
Newspaper Article (124) 124
Government Document (121) 121
Book / eBook (74) 74
Paper (43) 43
Reference (36) 36
Magazine Article (24) 24
Data Set (4) 4
Trade Publication Article (1) 1
Web Resource (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
density functional theory (61630) 61630
density-functional theory (42184) 42184
chemistry, physical (35165) 35165
physics, atomic, molecular & chemical (18671) 18671
chemistry, multidisciplinary (15967) 15967
dichtefunktionaltheorie (13389) 13389
materials science, multidisciplinary (12733) 12733
mathematical analysis (12211) 12211
analysis (11736) 11736
density functionals (10920) 10920
density-functional-theory (10360) 10360
adsorption (9718) 9718
physics, condensed matter (9571) 9571
ab-initio (8927) 8927
chemistry (8290) 8290
index medicus (8098) 8098
physics, applied (6960) 6960
dft (6039) 6039
spectroscopy (6012) 6012
electronic-structure (5832) 5832
nanoscience & nanotechnology (5745) 5745
electronic structure (5636) 5636
catalysis (5470) 5470
chemistry, inorganic & nuclear (5293) 5293
density (5041) 5041
hydrogen (5026) 5026
approximation (4923) 4923
organic chemistry (4750) 4750
chemical properties (4496) 4496
molecules (4448) 4448
graphene (4420) 4420
energy (4271) 4271
oxidation (4168) 4168
spectra (4130) 4130
total-energy calculations (4084) 4084
thermodynamics (3969) 3969
specific gravity (3784) 3784
catalysts (3743) 3743
electrons (3699) 3699
physics (3693) 3693
computer simulation (3679) 3679
derivatives (3603) 3603
ligands (3566) 3566
complexes (3465) 3465
exchange (3425) 3425
molecular structure (3421) 3421
clusters (3393) 3393
quantum theory (3339) 3339
stability (3231) 3231
carbon (3226) 3226
mathematical models (3217) 3217
nanoparticles (3202) 3202
research (3147) 3147
optical properties (3141) 3141
oxygen (3113) 3113
molecular-dynamics (3090) 3090
physical chemistry (3041) 3041
crystal-structure (2941) 2941
models, molecular (2930) 2930
chemistry, organic (2913) 2913
molecular dynamics (2909) 2909
water (2849) 2849
first principles (2843) 2843
crystal structure (2817) 2817
usage (2795) 2795
crystallography (2786) 2786
engineering, chemical (2774) 2774
density functional calculations (2689) 2689
mechanism (2630) 2630
electrochemistry (2595) 2595
basis-sets (2579) 2579
surface (2579) 2579
physics, multidisciplinary (2525) 2525
hydrogen bonding (2505) 2505
surface chemistry (2493) 2493
charge transfer (2473) 2473
reactivity (2454) 2454
systems (2432) 2432
condensed matter (2428) 2428
elektron (2404) 2404
generalized gradient approximation (2362) 2362
kinetics (2354) 2354
dynamics (2342) 2342
chemical sciences (2330) 2330
materials science (2317) 2317
biochemistry & molecular biology (2306) 2306
copper (2294) 2294
iron (2272) 2272
structure (2241) 2241
gaussian-basis sets (2192) 2192
model (2175) 2175
excitation-energies (2154) 2154
metals (2129) 2129
crystals (2112) 2112
gas-phase (2108) 2108
quantum chemistry (2105) 2105
semiconductors (2104) 2104
elektronische struktur (2101) 2101
augmented-wave method (2099) 2099
electronics (2092) 2092
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Gerstein Science - Stacks (37) 37
Collection Dvlpm't (Acquisitions) - Vendor file (7) 7
Online Resources - Online (7) 7
Collection Dvlpm't (Acquisitions) - Closed Orders (5) 5
Engineering & Comp. Sci. - Stacks (4) 4
Physics - Stacks (4) 4
UofT at Mississauga - Stacks (3) 3
Chemistry (A D Allen) - Stacks (2) 2
Gerstein Science - Missing (1) 1
UofT at Mississauga - Not returned (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (108552) 108552
Chinese (2143) 2143
Japanese (497) 497
German (437) 437
French (366) 366
Portuguese (56) 56
Russian (45) 45
Korean (41) 41
Spanish (23) 23
Swedish (17) 17
Ukrainian (15) 15
Dutch (10) 10
Turkish (9) 9
Czech (7) 7
Polish (4) 4
Indonesian (3) 3
Malay (3) 3
Arabic (2) 2
Croatian (2) 2
Lithuanian (2) 2
Bosnian (1) 1
Danish (1) 1
Estonian (1) 1
Latin (1) 1
Latvian (1) 1
Norwegian (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Nanotechnology, ISSN 0957-4484, 09/2014, Volume 25, Issue 37
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 02/2018, Volume 57, Issue 7, pp. 1846 - 1850
Two-dimensional (2D) heterostructured materials, combining the collective advantages of individual building blocks and synergistic properties, have spurred... 
molybdenum disulfide | heterostructures | lithium-ion batteries | MXenes | density functional theory
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2009, Volume 102, Issue 22, p. 226401
A modified version of the exchange potential proposed by Becke and Johnson [J. Chem. Phys. 124, 221101 (2006)] is tested on solids for the calculation of band... 
ENERGY | PHYSICS, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL THEORY | NIO
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 06/2015, Volume 6, Issue 11, pp. 2032 - 2037
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2019, Volume 150, Issue 18, p. 184104
Projection-based embedding (PbE) is an exact embedding method within density-functional theory (DFT) that has received increasing attention in recent years.... 
Orthogonality | Density functional theory | Embedding
Journal Article
Solar Energy Materials and Solar Cells, ISSN 0927-0248, 09/2015, Volume 140, pp. 174 - 179
Dye sensitized solar cells (DSSCs) based on TiO 2 /MWCNTs composite with varying concentrations of CNTs (0, 0.03. 0.06, 0.09, 0.15, and 0.21 wt%), fabricated... 
Density functional theory | MWCNT | Hybrid photoanodes | DSSC
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2019, Volume 150, Issue 9, p. 94115
Unrestricted density functional theory (DFT) methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species... 
Chemical bonds | Density functional theory
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2016, Volume 120, Issue 19, pp. 10667 - 10674
Electron induced chemistry of metal-containing precursor molecules is central in focused electron beam induced deposition (FEBID). While some elementary... 
Journal Article
Applied Surface Science, ISSN 0169-4332, 06/2019, Volume 479, pp. 55 - 63
Alkali-metal-modified Cu-based catalysts are important in low-temperature synthesis of methanol and higher alcohols from syngas. Spin-polarized density... 
Density functional theory | oxygenates formation
Journal Article
Applied Surface Science, ISSN 0169-4332, 11/2018, Volume 459, pp. 693 - 699
To investigate the mechanism of the heterogenous reactions during the Chemical vapor infiltration (CVI) process of carbon/carbon composites, the dissociation... 
Graphene | Density functional theory | Dissociation
Journal Article
Physical Review Letters, ISSN 0031-9007, 09/2018, Volume 121, Issue 11, p. 113402
The methods that add dispersion energies to interaction energies computed using density-functional theory (DFT), known as DFT+D methods, taper off the... 
Approximation | Density functional theory | Dispersion
Journal Article
Applied Surface Science, ISSN 0169-4332, 10/2012, Volume 258, Issue 24, pp. 9932 - 9943
The interaction mechanism of H S with different Cu O(1 1 1) surfaces, including perfect, oxygen-vacancy and sulfur-containing surfaces, have been... 
Adsorption | Density functional theory | Dissociation
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 05/2019, Volume 518, pp. 462 - 465
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2013, Volume 110, Issue 26, p. 263001
We study the exact time-dependent potential energy surface (TDPES) in the presence of strong nonadiabatic coupling between the electronic and nuclear motion.... 
PHYSICS, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL THEORY
Journal Article
Nano Letters, ISSN 1530-6984, 03/2015, Volume 15, Issue 4, pp. 2510 - 2516
Germanene, a 2D honeycomb structure similar to silicene, has been fabricated on Al(111). The 2D germanene layer covers uniformly the substrate with a large... 
Scanning tunneling microscopy | Superstructures | Diffraction | Aluminum | Mathematical analysis | Density functional theory | Germanium | Two dimensional
Journal Article
Nano Letters, ISSN 1530-6984, 04/2014, Volume 14, Issue 4, pp. 1714 - 1720
Journal Article
Applied Surface Science, ISSN 0169-4332, 11/2012, Volume 261, pp. 697 - 704
The adsorption mechanism of hydrogen sulfide (H S) molecules on pristine and Pt-decorated graphene sheets was studied using density functional theory... 
Adsorption | Graphene | Density functional theory | S molecule
Journal Article
No results were found for your search.

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