X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (201297) 201297
Publication (15022) 15022
Book Review (7425) 7425
Newsletter (3614) 3614
Conference Proceeding (3266) 3266
Book Chapter (1650) 1650
Newspaper Article (367) 367
Dissertation (336) 336
Book / eBook (282) 282
Magazine Article (159) 159
Paper (138) 138
Government Document (82) 82
Reference (27) 27
Data Set (25) 25
Web Resource (22) 22
Trade Publication Article (18) 18
Transcript (10) 10
Technical Report (9) 9
Report (6) 6
Presentation (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
index medicus (60307) 60307
density (41660) 41660
chemistry, physical (40354) 40354
density functional theory (35815) 35815
analysis (35784) 35784
humans (29042) 29042
density-functional theory (25220) 25220
density functionals (23781) 23781
animals (20454) 20454
physics, atomic, molecular & chemical (18860) 18860
female (18263) 18263
male (18153) 18153
chemistry, multidisciplinary (16554) 16554
materials science, multidisciplinary (16350) 16350
research (14082) 14082
mathematical analysis (13384) 13384
physics, condensed matter (13231) 13231
chemistry (12898) 12898
dichtefunktionaltheorie (10468) 10468
adsorption (10311) 10311
middle aged (9949) 9949
physics, applied (9936) 9936
ab-initio (9408) 9408
biochemistry & molecular biology (8570) 8570
adult (8373) 8373
aged (8038) 8038
spectroscopy (7970) 7970
mathematical models (7868) 7868
dft (7675) 7675
usage (7535) 7535
hydrogen (7195) 7195
studies (7146) 7146
chemical properties (7070) 7070
thermodynamics (7028) 7028
specific gravity (6909) 6909
proteins (6876) 6876
ecology (6873) 6873
graphene (6574) 6574
mice (6552) 6552
multidisciplinary sciences (6465) 6465
computer simulation (6426) 6426
physics (6309) 6309
density-functional-theory (6255) 6255
energy (6210) 6210
density functional calculations (6162) 6162
carbon (6094) 6094
catalysis (6019) 6019
osteoporosis (5995) 5995
electrochemistry (5992) 5992
molecules (5968) 5968
organic chemistry (5958) 5958
bone density (5937) 5937
electronic structure (5916) 5916
article (5840) 5840
approximation (5825) 5825
endocrinology & metabolism (5741) 5741
physiological aspects (5593) 5593
chemistry, inorganic & nuclear (5576) 5576
risk factors (5547) 5547
nanoparticles (5517) 5517
electronic-structure (5438) 5438
nanoscience & nanotechnology (5360) 5360
oxidation (5352) 5352
cholesterol (5311) 5311
models (5267) 5267
research article (5242) 5242
rats (5126) 5126
population density (5040) 5040
engineering, chemical (5007) 5007
medicine (5004) 5004
physical chemistry (4950) 4950
exchange (4887) 4887
spectra (4807) 4807
stability (4768) 4768
derivatives (4734) 4734
electrons (4732) 4732
model (4715) 4715
neurosciences (4713) 4713
growth (4676) 4676
bones (4672) 4672
dynamics (4665) 4665
molecular structure (4622) 4622
methods (4608) 4608
atherosclerosis (4587) 4587
low density lipoproteins (4566) 4566
temperature (4558) 4558
cell biology (4518) 4518
models, molecular (4511) 4511
life sciences (4434) 4434
materials science (4416) 4416
ligands (4349) 4349
science (4330) 4330
quantum theory (4267) 4267
lipids (4235) 4235
biophysics (4231) 4231
kinetics (4201) 4201
performance (4177) 4177
electrodes (4172) 4172
density functional method (4167) 4167
optical properties (4163) 4163
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Gerstein Science - Stacks (104) 104
Online Resources - Online (30) 30
Robarts - Stacks (30) 30
UTL at Downsview - May be requested (24) 24
UofT at Mississauga - Stacks (22) 22
Collection Dvlpm't (Acquisitions) - Vendor file (19) 19
Collection Dvlpm't (Acquisitions) - Closed Orders (18) 18
Physics - Stacks (18) 18
UofT at Scarborough - Stacks (17) 17
Engineering & Comp. Sci. - Stacks (16) 16
Chemistry (A D Allen) - Stacks (6) 6
Earth Sciences (Noranda) - Stacks (6) 6
Architecture Landscape (Shore + Moffat) - Stacks (5) 5
Royal Ontario Museum - Stacks (5) 5
Astronomy & Astrophysics - Ask at library (3) 3
Mathematical Sciences - Stacks (3) 3
Royal Ontario Museum - Periodical Stacks (3) 3
Aerospace - Stacks (2) 2
Gerstein Science - Missing (2) 2
St. Michael's College (John M. Kelly) - 2nd Floor (2) 2
Trinity College (John W Graham) - Stacks (2) 2
UofT at Scarborough - Withdrawn (2) 2
Victoria University E.J. Pratt - Stacks (2) 2
Earth Sciences (Noranda) - Missing (1) 1
Gerstein Science - Circulation Desk (1) 1
Indust. Rel's & Hum. Resources (Newman) - Stacks (1) 1
Knox College (Caven) - Stacks (1) 1
Law (Bora Laskin) - Stacks (1) 1
Mathematical Sciences - Missing (1) 1
New College (Ivey) - Stacks (1) 1
OISE - Stacks (1) 1
Physics - New Books (1) 1
Richard Charles Lee Canada-Hong Kong - Library use only (1) 1
Robarts - Course Reserves (1) 1
Trinity College (John W Graham) - Storage (1) 1
UofT at Mississauga - Not returned (1) 1
UofT at Scarborough - May be requested in 6-10 wks (1) 1
Victoria University Emmanuel College - Storage (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (207130) 207130
Chinese (1127) 1127
German (604) 604
French (492) 492
Japanese (156) 156
Russian (84) 84
Spanish (49) 49
Portuguese (45) 45
Korean (24) 24
Ukrainian (19) 19
Swedish (15) 15
Polish (13) 13
Turkish (13) 13
Czech (8) 8
Italian (6) 6
Arabic (3) 3
Latvian (3) 3
Persian (3) 3
Serbian (3) 3
Slovenian (3) 3
Dutch (2) 2
Indonesian (2) 2
Lithuanian (2) 2
Catalan (1) 1
Croatian (1) 1
Danish (1) 1
Hungarian (1) 1
Latin (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


1995, Recent advances in computational chemistry, ISBN 9810231504, Volume 1., 3 v.
Book
The Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 6, pp. 064104 - 064104
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2011, Volume 13, Issue 14, pp. 6670 - 6688
Journal Article
1997, Wiley research series in theoretical chemistry., ISBN 9780471967590, xvi, 358
Book
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2019, Volume 15, Issue 5, pp. 2896 - 2912
A spatially resolved version of the density-functional method for solvation thermodynamics is presented by extending the free-energy functional previously... 
MOLECULAR-DYNAMICS | EXPLICIT SOLVENT | HYDRATION SHELL | THERMODYNAMICS | PROTEIN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REPRESENTATION | CHEMISTRY, PHYSICAL | FORCE-FIELD | BINDING | ALANINE DIPEPTIDE | WATER | Thermodynamics | Solvents | Alanine | Solvation | Flux density | Energy | Hydrogen bonds | Decomposition | Representations | Free energy | Hydroxyl groups
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 06/2009, Volume 74, Issue 11, pp. 4017 - 4023
The purpose of this paper is to convince practitioners of H-1 NMR spectroscopy to consider simple quantum chemical calculations as a viable option to aid them... 
HYDROGEN | STEREOISOMERS | C-13 | APPROXIMATION | CHEMISTRY, ORGANIC | PARAMETERS | H-1 | PREDICTION | Protons | Models, Molecular | Magnetic Resonance Spectroscopy - methods | Models, Chemical | Molecular Conformation | Organic Chemicals - chemistry | Usage | Chloroform | Quantum chemistry | Density functionals | Chemical properties | Research | Organic compounds | Index Medicus
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2004, Volume 25, Issue 9, pp. 1109 - 1116
The geometry optimization in delocalized internal coordinates is discussed within the framework of the density functional theory program deMon. A new algorithm... 
density functional methods | geometry optimization | deMon | Geometry optimization | Density functional methods | GAUSSIAN EXPANSIONS | MOLECULAR-ORBITAL METHODS | EQUILIBRIUM GEOMETRIES | ALGORITHM | CORRELATION-ENERGY | TRANSITION-STATES | CHEMISTRY, MULTIDISCIPLINARY | FORCE CONSTANTS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 515 - 524
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2019, Volume 1179, pp. 540 - 548
Density Functional Theory methods (BLYP, B3PW91, and B3LYP) with the 6-311G (d,p) basis set were used to calculate the molecular structure, vibrational... 
Density functional theory | NBO | Schiff base derivatives | Infrared spectrum | Vibrational frequencies | Ab-initio calculations | FT-RAMAN SPECTRA | TOPOCHEMISTRY | CRYSTAL-STRUCTURE | CHEMISTRY, PHYSICAL | CATALYTIC-ACTIVITIES | HARTREE-FOCK | AB-INITIO HF | DERIVATIVES | SCHIFF-BASE COMPLEXES | ANTIMICROBIAL ACTIVITY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2016, Volume 12, Issue 9, pp. 4274 - 4283
Journal Article
08/2015, 1st ed. 2016, Topics in Current Chemistry, ISBN 9783319220802, Volume 368, 487