X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (14525) 14525
Publication (741) 741
Book Chapter (188) 188
Conference Proceeding (180) 180
Book / eBook (167) 167
Book Review (47) 47
Dissertation (27) 27
Reference (12) 12
Government Document (11) 11
Web Resource (9) 9
Magazine Article (8) 8
Paper (6) 6
Newspaper Article (2) 2
Report (2) 2
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
molecular-orbital methods (5316) 5316
chemistry, physical (5312) 5312
molecular orbitals (4695) 4695
physics, atomic, molecular & chemical (3262) 3262
chemistry, multidisciplinary (2747) 2747
density functional theory (2369) 2369
analysis (2013) 2013
chemistry (1892) 1892
density-functional theory (1852) 1852
basis-sets (1535) 1535
ab-initio (1383) 1383
mathematical analysis (1383) 1383
gaussian-type basis (1313) 1313
index medicus (1287) 1287
density functionals (1246) 1246
chemistry, inorganic & nuclear (1086) 1086
molecular-orbital theory (1070) 1070
molecular structure (1064) 1064
organic chemistry (1020) 1020
density (1018) 1018
organic-molecules (1008) 1008
research (978) 978
spectroscopy (962) 962
chemistry, organic (942) 942
gaussian-basis sets (935) 935
electrons (915) 915
chemical properties (910) 910
quantum theory (893) 893
dft (816) 816
derivatives (812) 812
electronic structure (790) 790
electronic-structure (789) 789
materials science, multidisciplinary (765) 765
spectra (692) 692
ligands (680) 680
energy (656) 656
molecular-orbital calculations (636) 636
physical chemistry (626) 626
chemical bonds (618) 618
models, molecular (618) 618
charge transfer (608) 608
complexes (600) 600
hydrogen (598) 598
molecules (595) 595
usage (594) 594
atoms (572) 572
energy gap (564) 564
thermodynamics (558) 558
quantum chemistry (557) 557
effective core potentials (534) 534
molecular orbital method (530) 530
energies (519) 519
adsorption (516) 516
clusters (500) 500
approximation (495) 495
valence basis-sets (492) 492
physics, condensed matter (478) 478
hydrogen bonding (476) 476
dichtefunktionaltheorie (468) 468
catalysis (461) 461
fluorescence (461) 461
biochemistry & molecular biology (459) 459
mathematical models (458) 458
structure (457) 457
optical properties (448) 448
exchange (443) 443
gas-phase (442) 442
crystallography (437) 437
physics, applied (435) 435
theoretical and computational chemistry (430) 430
crystal-structure (415) 415
reactivity (395) 395
wave-functions (388) 388
density functional calculations (380) 380
inorganic chemistry (380) 380
energy levels (379) 379
physics (379) 379
computer simulation (377) 377
molecular-orbitals (372) 372
oxidation (369) 369
solar cells (369) 369
elements (366) 366
nanoscience & nanotechnology (366) 366
photovoltaic cells (366) 366
orbitals (354) 354
excited-states (350) 350
mathematics, interdisciplinary applications (350) 350
stability (347) 347
polymers (343) 343
density-functional-theory (342) 342
basis-set (336) 336
computer science, interdisciplinary applications (336) 336
models, chemical (332) 332
crystal structure (330) 330
molecular orbital (330) 330
elektron (327) 327
carbon (326) 326
absorption (316) 316
mechanism (314) 314
biophysics (313) 313
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Gerstein Science - Stacks (85) 85
UofT at Mississauga - Stacks (32) 32
Chemistry (A D Allen) - Stacks (29) 29
UofT at Scarborough - Stacks (14) 14
UTL at Downsview - May be requested (12) 12
Online Resources - Online (11) 11
Physics - Stacks (5) 5
Chemistry (A D Allen) - In transit (3) 3
Collection Dvlpm't (Acquisitions) - Closed Orders (3) 3
Collection Dvlpm't (Acquisitions) - Vendor file (2) 2
Chemistry (A D Allen) - Reference (1) 1
Engineering & Comp. Sci. - May be requested (1) 1
Engineering & Comp. Sci. - Stacks (1) 1
Gerstein Science - Circulation Desk (1) 1
Gerstein Science - Missing (1) 1
Gerstein Science - Not Returned (1) 1
Gerstein Science - Reference (1) 1
Gerstein Science - Theses (1) 1
St. Michael's College (John M. Kelly) - Circulation Desk (1) 1
University Archives - Archives (1) 1
UofT at Mississauga - Not returned (1) 1
UofT at Mississauga - Reference (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (14777) 14777
Chinese (109) 109
German (63) 63
French (60) 60
Japanese (55) 55
Portuguese (11) 11
Russian (9) 9
Spanish (9) 9
Ukrainian (3) 3
Arabic (1) 1
Czech (1) 1
Dutch (1) 1
Hungarian (1) 1
Indonesian (1) 1
Latin (1) 1
Polish (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, 02/2015, Volume 11, Issue 2, pp. 568 - 580
We introduce embedded mean-field theory (EMFT), an approach that flexibly allows for the embedding of one mean-field theory in another without the need to... 
HYDROGEN EVOLUTION | AUXILIARY BASIS-SETS | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | WALLED CARBON NANOTUBES | HARTREE-FOCK | DIRECT INVERSION
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2014, Volume 4, Issue 4, pp. 325 - 362
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3669 - 3680
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions... 
PERTURBATION-THEORY | WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | CAS-DFT | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK
Journal Article
Nanoscale, ISSN 2040-3364, 12/2014, Volume 6, Issue 24, pp. 14617 - 14621
Our studies show that VSi12- adopts a V-centered hexagonal prism with a singlet spin state. The addition of the second V atom leads to a capped hexagonal... 
GENETIC ALGORITHMS | STATES | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | RULE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-ORBITAL CALCULATIONS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 9, pp. 971 - 979
In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3)... 
NLO | DFT | alkaline‐earth | double cage excess electron compounds | transition metal | alkaline-earth | ATOMS K | MOLECULAR-ORBITAL METHODS | NANOMATERIALS | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | NLO RESPONSES | HYPERPOLARIZABILITIES | DYNAMIC DIPOLE POLARIZABILITIES | BASIS-SETS | FORMALDEHYDE
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2008, Volume 112, Issue 2, pp. 405 - 413
We introduce a new method for optimizing minimal energy conical intersections (MECIs), based on a sequential penalty constrained optimization in conjunction... 
BASIS SETS | LOCATION | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | ANALYTIC EVALUATION | POTENTIAL-ENERGY SURFACES | AB-INITIO | CHEMISTRY, PHYSICAL | EXCITED-STATE DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | INTERACTION WAVE-FUNCTIONS | Usage | Perturbation (Mathematics)
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2010, Volume 132, Issue 11, pp. 110902 - 110902-7
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2017, Volume 8, Issue 10, pp. 2200 - 2205
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods.... 
MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | INFINITE DIMENSIONS | GREENS-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LIMIT | PERTURBATION-THEORY | MEAN-FIELD THEORY | BENCHMARK | EXPANSION | SYSTEMS | BASIS-SETS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2018, Volume 122, Issue 38, pp. 7620 - 7627
Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines... 
AXIALLY SUBSTITUTED SUBPHTHALOCYANINES | DESIGN | APPROXIMATION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | HETEROJUNCTION SOLAR-CELLS | EXCHANGE | INHOMOGENEOUS ELECTRON-GAS | ORGANIC PHOTOVOLTAICS
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 06/2019, Volume 123, Issue 22, pp. 4785 - 4795
Research within density functional theory (DFT) has led to a large set of conceptual and computational methodologies to explore and understand the electronic... 
CONSISTENT-FIELD THEORY | APPROXIMATION | MOLECULAR-ORBITAL METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | SCHEMES
Journal Article