X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (146784) 146784
Newsletter (6101) 6101
Conference Proceeding (1310) 1310
Book Chapter (879) 879
Publication (675) 675
Dissertation (535) 535
Newspaper Article (138) 138
Book / eBook (111) 111
Government Document (92) 92
Book Review (60) 60
Magazine Article (22) 22
Reference (13) 13
Web Resource (7) 7
Paper (5) 5
Transcript (4) 4
Report (2) 2
Trade Publication Article (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
density functional theory (46083) 46083
chemistry, physical (41603) 41603
density functionals (30659) 30659
density-functional theory (26090) 26090
analysis (23751) 23751
chemistry, multidisciplinary (22339) 22339
density (21540) 21540
physics, atomic, molecular & chemical (21176) 21176
mathematical analysis (16623) 16623
materials science, multidisciplinary (15953) 15953
dichtefunktionaltheorie (13654) 13654
physics, condensed matter (13372) 13372
density functional calculations (13021) 13021
chemistry (12467) 12467
adsorption (11469) 11469
research (10675) 10675
ab-initio (10375) 10375
physics, applied (10181) 10181
density-functional-theory (9230) 9230
specific gravity (8848) 8848
chemical properties (8006) 8006
spectroscopy (7604) 7604
usage (7564) 7564
dft (7458) 7458
hydrogen (7393) 7393
electronic structure (7124) 7124
chemistry, inorganic & nuclear (7108) 7108
catalysis (6942) 6942
electronic-structure (6792) 6792
nanoscience & nanotechnology (6463) 6463
organic chemistry (6229) 6229
physics (6210) 6210
energy (6057) 6057
approximation (6006) 6006
thermodynamics (5929) 5929
graphene (5811) 5811
total-energy calculations (5736) 5736
oxidation (5433) 5433
humans (5326) 5326
molecules (5303) 5303
spectra (5286) 5286
mathematical models (5265) 5265
computer simulation (5079) 5079
ligands (5003) 5003
electrons (4989) 4989
molecular structure (4848) 4848
complexes (4847) 4847
catalysts (4765) 4765
quantum theory (4748) 4748
optical properties (4670) 4670
exchange (4631) 4631
derivatives (4610) 4610
carbon (4514) 4514
physical chemistry (4467) 4467
crystal-structure (4330) 4330
structure (4305) 4305
models, molecular (4290) 4290
stability (4290) 4290
chemistry, organic (4251) 4251
nanoparticles (4143) 4143
oxygen (4027) 4027
clusters (3888) 3888
crystal structure (3878) 3878
materials science (3864) 3864
molecular dynamics (3831) 3831
water (3745) 3745
dynamics (3722) 3722
basis-sets (3675) 3675
crystallography (3664) 3664
biochemistry & molecular biology (3598) 3598
crystals (3585) 3585
hydrogen bonding (3568) 3568
electrochemistry (3561) 3561
mechanism (3538) 3538
kinetics (3491) 3491
female (3391) 3391
gaussian-basis sets (3368) 3368
molecular-dynamics (3309) 3309
magnetic properties (3271) 3271
reactivity (3271) 3271
copper (3265) 3265
first principles (3213) 3213
male (3194) 3194
atoms (3180) 3180
physics, multidisciplinary (3175) 3175
condensed matter (3108) 3108
iron (3085) 3085
temperature (3051) 3051
surface (3040) 3040
density functional method (2995) 2995
animals (2990) 2990
nitrogen (2929) 2929
elektron (2919) 2919
metals (2900) 2900
engineering, chemical (2881) 2881
electric properties (2880) 2880
chemical bonds (2857) 2857
inorganic chemistry (2854) 2854
semiconductors (2847) 2847
silicon (2830) 2830
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Gerstein Science - Stacks (46) 46
Online Resources - Online (16) 16
Collection Dvlpm't (Acquisitions) - Vendor file (10) 10
Physics - Stacks (8) 8
Collection Dvlpm't (Acquisitions) - Closed Orders (7) 7
Engineering & Comp. Sci. - Stacks (7) 7
Chemistry (A D Allen) - Stacks (3) 3
UofT at Mississauga - Stacks (3) 3
Aerospace - Stacks (1) 1
Gerstein Science - Missing (1) 1
Physics - New Books (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (155744) 155744
Chinese (1156) 1156
German (641) 641
Japanese (561) 561
French (525) 525
Portuguese (92) 92
Russian (66) 66
Ukrainian (29) 29
Spanish (27) 27
Swedish (19) 19
Korean (18) 18
Turkish (10) 10
Italian (9) 9
Dutch (7) 7
Indonesian (4) 4
Polish (4) 4
Czech (3) 3
Latvian (3) 3
Arabic (2) 2
Persian (2) 2
Breton (1) 1
Croatian (1) 1
Danish (1) 1
Latin (1) 1
Malay (1) 1
Norwegian (1) 1
Slovenian (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
.... It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods... 
Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation
Book
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... 
Reaction mechanism | Oxygen reduction reaction | DFT | ELECTROLYSIS | DIAGRAMS | ELECTROCHEMISTRY | PHASE | Pt | SINGLE-CRYSTAL SURFACES | PLATINUM | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Journal of Catalysis, ISSN 0021-9517, 01/2016, Volume 333, pp. 217 - 226
Journal Article
Computational materials science, ISSN 0927-0256, 2011, Volume 50, Issue 8, pp. 2295 - 2310
Journal Article
Catalysis Today, ISSN 0920-5861, 10/2013, Volume 215, pp. 36 - 42
.... Density functional theory (DFT) calculations have been carried out to investigate the structural sensitivity of the elementary processes in CO methanation at low coverage... 
Rate limiting step | Methanation | DFT | Structure sensitivity | CO activation | ACTIVATION | HYDROGENATION | CHEMISTRY, PHYSICAL | ADSORPTION | ENGINEERING, CHEMICAL | DISSOCIATION | NICKEL | CARBON-MONOXIDE | FLAT | FISCHER-TROPSCH SYNTHESIS | CHEMISTRY, APPLIED | COBALT | Specific gravity
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 08/2018, Volume 9, Issue 15, pp. 4385 - 4390
Journal Article
Chemical Society reviews, ISSN 1460-4744, 2013, Volume 42, Issue 3, pp. 845 - 856
Journal Article
2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
Applied organometallic chemistry, ISSN 1099-0739, 2019, Volume 33, Issue 6, pp. e4869 - n/a
Density functional theory was employed to investigate rhodium(I)‐catalyzed C–C bond activation of siloxyvinylcyclopropanes and diazoesters. The B3LYP/6‐31G(d,p) level (LANL2DZ(f) for Rh... 
diazoester | siloxyvinylcyclopropane | DFT | C–C bond activation | rhodium complex | MOLECULAR CALCULATIONS | C-C bond activation | MECHANISM | EFFECTIVE CORE POTENTIALS | VINYLCYCLOPROPANES | CHEMISTRY, INORGANIC & NUCLEAR | ELEMENTS | 5+2 CYCLOADDITIONS | ATOMS | BASIS-SETS | CHEMISTRY, APPLIED | ENERGIES | Specific gravity | Solvent effect | Complexation | Coordination | Rhodium | Chlorine | Density functional theory | Ligands | Activation
Journal Article
Applied surface science, ISSN 0169-4332, 2018, Volume 441, pp. 174 - 186
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 16, p. 164107
...) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs... 
CHEMISTRY, PHYSICAL | SYSTEMS | ACCURATE | ENERGY | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Atomic properties | Density functional theory | Orbitals | Quantum numbers | Energy conservation
Journal Article