X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (70980) 70980
Publication (4893) 4893
Conference Proceeding (782) 782
Book Chapter (725) 725
Book Review (268) 268
Dissertation (225) 225
Government Document (47) 47
Book / eBook (45) 45
Paper (39) 39
Magazine Article (4) 4
Data Set (2) 2
Reference (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
ab-initio (33108) 33108
chemistry, physical (27126) 27126
physics, atomic, molecular & chemical (17030) 17030
ab initio calculations (11801) 11801
chemistry, multidisciplinary (10150) 10150
materials science, multidisciplinary (8113) 8113
analysis (8058) 8058
ab-initio calculations (7433) 7433
physics, condensed matter (7422) 7422
density-functional theory (7037) 7037
spectroscopy (6227) 6227
chemistry (5511) 5511
density functional theory (5304) 5304
ab initio (5005) 5005
ab-initio-berechnung (4988) 4988
index medicus (4780) 4780
mathematical analysis (4018) 4018
electronic-structure (3987) 3987
physics, applied (3834) 3834
density (3785) 3785
dft (3588) 3588
thermodynamics (3425) 3425
gas-phase (3304) 3304
density functionals (3199) 3199
spectra (3173) 3173
hydrogen (3113) 3113
chemical properties (3100) 3100
electronic structure (3078) 3078
molecules (3021) 3021
total-energy calculations (2992) 2992
gaussian-basis sets (2991) 2991
adsorption (2978) 2978
chemistry, inorganic & nuclear (2917) 2917
energy (2703) 2703
hydrogen bonding (2615) 2615
complexes (2568) 2568
chemistry, organic (2534) 2534
molecular-dynamics (2532) 2532
research (2519) 2519
physics (2443) 2443
quantum theory (2389) 2389
dichtefunktionaltheorie (2384) 2384
ab initio calculation (2362) 2362
nanoscience & nanotechnology (2344) 2344
models, molecular (2306) 2306
crystal-structure (2305) 2305
molecular structure (2275) 2275
basis-sets (2268) 2268
clusters (2166) 2166
water (2138) 2138
ab-initio calculation (2120) 2120
stability (2069) 2069
physical chemistry (2007) 2007
dynamics (1999) 1999
computer simulation (1913) 1913
molecular dynamics (1886) 1886
atoms (1871) 1871
usage (1852) 1852
structure (1807) 1807
augmented-wave method (1804) 1804
derivatives (1797) 1797
metallurgy & metallurgical engineering (1761) 1761
biochemistry & molecular biology (1687) 1687
approximation (1658) 1658
semiconductors (1628) 1628
elektronische struktur (1620) 1620
organic chemistry (1618) 1618
correlated molecular calculations (1614) 1614
energies (1600) 1600
chemical sciences (1593) 1593
crystallography (1590) 1590
kinetics (1564) 1564
temperature (1556) 1556
exchange (1548) 1548
molecular-structure (1503) 1503
density functional calculations (1493) 1493
mathematical models (1484) 1484
transition (1480) 1480
models, chemical (1468) 1468
crystals (1460) 1460
systems (1455) 1455
physics, multidisciplinary (1452) 1452
alloys (1444) 1444
model (1436) 1436
silicon (1414) 1414
materials science (1407) 1407
metals (1385) 1385
electrons (1384) 1384
theoretical and computational chemistry (1359) 1359
optical properties (1351) 1351
wave basis-set (1317) 1317
simulation (1313) 1313
vibrational-spectra (1310) 1310
mechanism (1309) 1309
generalized gradient approximation (1263) 1263
quantum chemistry (1258) 1258
crystal structure (1256) 1256
catalysis (1238) 1238
pseudopotentials (1228) 1228
elastic properties (1226) 1226
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Gerstein Science - Stacks (22) 22
UofT at Mississauga - Stacks (6) 6
Chemistry (A D Allen) - Stacks (4) 4
Collection Dvlpm't (Acquisitions) - Vendor file (3) 3
Online Resources - Online (3) 3
UofT at Scarborough - Stacks (2) 2
Collection Dvlpm't (Acquisitions) - Closed Orders (1) 1
Gerstein Science - Circulation Desk (1) 1
Gerstein Science - Missing (1) 1
Physics - Stacks (1) 1
UTL at Downsview - May be requested (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (71096) 71096
Chinese (652) 652
German (320) 320
French (257) 257
Japanese (118) 118
Portuguese (32) 32
Russian (22) 22
Spanish (15) 15
Korean (9) 9
Czech (6) 6
Swedish (6) 6
Arabic (4) 4
Polish (3) 3
Turkish (3) 3
Italian (1) 1
Latvian (1) 1
Lithuanian (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


Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2015, Volume 11, Issue 6, pp. 2680 - 2696
Journal Article
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Scripta Materialia, ISSN 1359-6462, 11/2015, Volume 108, pp. 1 - 5
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2010, Volume 6, Issue 1, pp. 66 - 80
Journal Article
Science, ISSN 0036-8075, 03/2015, Volume 347, Issue 6229, pp. 1452 - 1455
The existence and stability of atoms rely on the fact that neutrons are more massive than protons. The measured mass difference is only 0.14% of the average of... 
MULTIDISCIPLINARY SCIENCES | Protons | Neutrons | Research | Properties | Quantum theory | Chemical research | Quarks | Particle physics | Weighing | Fermions | Computation | Mathematical analysis | Universe | Nucleons | Standard deviation | Flavours | High Energy Physics - Lattice | High Energy Physics - Phenomenology | Nuclear Theory | Physics
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2016, Volume 18, Issue 30, pp. 20321 - 20329
Gold-doped germanium clusters, AuGen(-) (n = 2-12), were investigated by using anion photoelectron spectroscopy in combination with ab initio calculations.... 
Journal Article
Computational Materials Science, ISSN 0927-0256, 01/2014, Volume 81, pp. 446 - 452
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the... 
High-throughput | Pseudopotentials | Density functional theory | AUGMENTED-WAVE METHOD | AB-INITIO METHODS | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTALS | Availability | Freeware | Accuracy | Computation | Mathematical analysis | Benchmarking | Optimization | Physics - Materials Science
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2009, Volume 5, Issue 11, pp. 2935 - 2943
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 06/2019, Volume 123, Issue 23, pp. 4990 - 5004
A theoretical and computational framework is presented for the parameters h(1) and h(2) that appear in the rotational Hamiltonian for molecules subject to the... 
RESOLVED UNIMOLECULAR DYNAMICS | AB-INITIO | EXCITATION SPECTRUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | INDUCED FLUORESCENCE-SPECTRUM | ELECTRONIC-SPECTRUM | METHOXY | MOTION COUPLED-CLUSTER | CONICAL INTERSECTIONS | PHOTOELECTRON-SPECTROSCOPY
Journal Article