X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (648) 648
Publication (92) 92
Newspaper Article (87) 87
Book / eBook (75) 75
Book Chapter (43) 43
Patent (32) 32
Dissertation (18) 18
Book Review (7) 7
Conference Proceeding (6) 6
Reference (3) 3
Magazine Article (1) 1
Report (1) 1
Technical Report (1) 1
Video Recording (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (174) 174
physics, atomic, molecular & chemical (170) 170
index medicus (115) 115
chemistry (94) 94
density-functional theory (90) 90
humans (90) 90
female (66) 66
analysis (58) 58
male (57) 57
fukui function (56) 56
organic chemistry (56) 56
density (51) 51
chemistry, multidisciplinary (50) 50
research (49) 49
physical chemistry (48) 48
energy (47) 47
hardness (47) 47
theoretical and computational chemistry (44) 44
density functional theory (41) 41
chemical-reactivity (37) 37
density functionals (36) 36
derivative discontinuities (35) 35
fractional particle number (35) 35
middle aged (35) 35
soft acids (35) 35
frontier-electron theory (33) 33
variational-principles (32) 32
aged (31) 31
systems (30) 30
adult (29) 29
describing chemical-reactions (29) 29
molecules (28) 28
electron density (27) 27
electronegativity (27) 27
physics (27) 27
united states (27) 27
atoms (26) 26
electrons (26) 26
heterocyclic compounds (26) 26
history (26) 26
metallurgy (26) 26
mathematics, interdisciplinary applications (24) 24
number (24) 24
usage (24) 24
quantum theory (23) 23
reactivity indexes (22) 22
wave-functions (22) 22
inorganic chemistry (21) 21
mathematical analysis (21) 21
cardiac & cardiovascular systems (20) 20
ground-state (20) 20
studies (20) 20
algorithms (19) 19
article (19) 19
functional theory (19) 19
local hardness (19) 19
acyclic or carbocyclic compounds (18) 18
atrial fibrillation (18) 18
electron-density (18) 18
human necessities (18) 18
hygiene (18) 18
medical or veterinary science (18) 18
preparations for medical, dental, or toilet purposes (18) 18
specific therapeutic activity of chemical compounds ormedicinal preparations (18) 18
animals (17) 17
conceptual density functional theory (17) 17
elektron (17) 17
hard/soft-acid/base principle (17) 17
mathematical models (17) 17
physics - chemical physics (17) 17
reactivity (17) 17
atomic/molecular structure and spectra (16) 16
chemical potential (16) 16
maximum hardness (16) 16
medicine (16) 16
biochemistry & molecular biology (15) 15
computer science, interdisciplinary applications (15) 15
education (15) 15
electronic books (15) 15
local kinetic-energy (15) 15
risk factors (15) 15
softness (15) 15
aged, 80 and over (14) 14
child (14) 14
electrophilicity index (14) 14
methods (14) 14
mortality (14) 14
orbitals (14) 14
physics and astronomy (14) 14
absolute hardness (13) 13
adolescent (13) 13
hard/soft acid/base principle (13) 13
interpolation (13) 13
models, chemical (13) 13
optics (13) 13
risk (13) 13
women (13) 13
approximation (12) 12
biophysics (12) 12
chemical bonds (12) 12
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Robarts - Stacks (35) 35
UTL at Downsview - May be requested (10) 10
OISE - Stacks (9) 9
UofT at Mississauga - Stacks (9) 9
Gerstein Science - Stacks (7) 7
Trinity College (John W Graham) - Stacks (7) 7
UofT at Scarborough - Stacks (6) 6
Victoria University E.J. Pratt - Stacks (5) 5
St. Michael's College (John M. Kelly) - 2nd Floor (4) 4
Gardiner Museum - Library use only (3) 3
Collection Dvlpm't (Acquisitions) - Closed Orders (2) 2
Collection Dvlpm't (Acquisitions) - Vendor file (2) 2
Gardiner Museum - Special Collections (2) 2
New College (Ivey) - Stacks (2) 2
Royal Ontario Museum - Stacks (2) 2
St. Michael's College (John M. Kelly) - 3rd Floor (2) 2
Thomas Fisher Rare Book - Rare Book (2) 2
Trinity College (John W Graham) - Oversize (2) 2
University College (Laidlaw) - Stacks (2) 2
Architecture Landscape (Shore + Moffat) - Stacks (1) 1
Institute for Christian Studies - Reference (1) 1
Media Commons - Audio Visual (1) 1
Music - Protected Material (1) 1
Music - Stacks (1) 1
OISE - Curriculum Resources (1) 1
Online Resources - Online (1) 1
Pontifical Inst. Mediaeval Studies - Guest (1) 1
Providence Healthcare - Stacks (1) 1
Regis College - Stacks (1) 1
Robarts - Library use only (1) 1
Robarts - Reference (1) 1
Royal Ontario Museum - Far Eastern (1) 1
Royal Ontario Museum - Far Eastern West Asian (1) 1
St. Michael's College (John M. Kelly) - Reference (1) 1
Thomas Fisher Rare Book - May be requested at Fisher (1) 1
Trinity College (John W Graham) - Reference (1) 1
UofT at Mississauga - Reference (1) 1
Victoria University E.J. Pratt - Reference (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (909) 909
French (8) 8
German (6) 6
Portuguese (5) 5
Japanese (3) 3
Spanish (2) 2
Danish (1) 1
Finnish (1) 1
Hungarian (1) 1
Swedish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Physical Chemistry Chemical Physics, ISSN 1463-9076, 3/2018, Volume 2, Issue 13, pp. 911 - 914
This reply complements the comment of Guégan et al. about our recent work on the revision of the local hardness and the hardness kernel concepts. Guegan et al.... 
DENSITY | CHEMISTRY, PHYSICAL | SOFTNESS | FUKUI FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 13, pp. 9011 - 9014
This reply complements the comment of Guégan et al. about our recent work on the revision of the local hardness and the hardness kernel concepts. Guegan et al.... 
Mathematical analysis | Integrals | Series expansion | Taylor series | Response functions | Hardness | Electron density
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 6/2016, Volume 18, Issue 22, pp. 157 - 158
We provide a perspective on the role of non-integer electron number in the density functional theory approach to chemical reactivity (conceptual DFT),... 
Perturbation methods | Reagents | Open systems | Environment models | Chemical reactions | Density functional theory | Chemical potential | Contact
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 02/2000, Volume 103, Issue 3, pp. 353 - 360
The Fukui function, f(→), was proposed as a tool for deducing the relative reactivity of different positions in a molecule by Parr and Yang in 1984. Herein we... 
Fukui function – Site reactivity – Chemical potential – Hardness-softness | SYSTEM | Fukui function | ENERGY | SOFTNESS | CHEMISTRY, PHYSICAL | MAXIMUM HARDNESS | site reactivity | hardness-softness | VARIATIONAL METHOD | IONIZATION-POTENTIALS | chemical potential | ELECTRONEGATIVITY | HSAB PRINCIPLE | ATOMIC FUKUI FUNCTION | DERIVATIVES
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2/2015, Volume 17, Issue 7, pp. 4977 - 4988
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2017, Volume 114, Issue 44, p. 11633
We establish the physical origins of chemical transferability from the perspective of the nearsightedness of electronic matter. To do this, we explicitly... 
Computer science | Dilution | Myopia | Electronics | Softness | Chemical potential | Electron density | Artificial intelligence | Functional groups | Electrons
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2019, Volume 138, Issue 3, pp. 1 - 6
We show the relation between the “|Δμ| big is good” rule and the maximum hardness and the minimum electrophilicity principles. We focus on a double-exchange... 
Reactivity principles | Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Atomic/Molecular Structure and Spectra | Conceptual density functional theory | Chemical potential | Inorganic Chemistry | Electrophilicity | Chemical hardness | Organic Chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 32, pp. 22235 - 22243
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 12/2018, Volume 137, Issue 12, pp. 1 - 7
We analyze the validity of the “|Δμ| big is good” rule over a set of different 1,3-dipolar cycloaddition reactions. We consider different factors that could be... 
Reactivity principles | Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Dipolar cycloadditions | Atomic/Molecular Structure and Spectra | Conceptual density functional theory | Chemical potential | Inorganic Chemistry | Charge transfer | Organic Chemistry
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2017, Volume 147, Issue 9, p. 094105
We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an... 
DUAL DESCRIPTOR | ENERGY | NUMBER | SOFTNESS | TEMPERATURE | PERSPECTIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHEMICAL-REACTIVITY | DENSITY-FUNCTIONAL THEORY | LOCAL HARDNESS | FUKUI FUNCTION
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 03/2019, Volume 138, Issue 3, p. 1
We show the relation between the "|I[micro]| big is good" rule and the maximum hardness and the minimum electrophilicity principles. We focus on a... 
Density functionals | Mechanical properties | Hardness
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2015, Volume 17, Issue 22, pp. 14427 - 14436
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 13, p. 134303
Condensed-to-atom Fukui functions which reflect the atomic reactivity like the tendency susceptible to either nucleophilic or electrophilic attack demonstrate... 
FRONTIER-CONTROLLED REACTIONS | SI NANOWIRES | POPULATION ANALYSIS | LASER-ABLATION | SILICON-OXIDE CLUSTERS | GROWTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FUKUI FUNCTION INDEXES | CHEMICAL-REACTIVITY | NON-NEGATIVITY | ELECTRON-DENSITY | Reactivity | Clusters | Chemical bonds | Density functional theory | Nanowires | Nuclei | Covalent bonds
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 12/2018, Volume 137, Issue 12, p. 1
We analyze the validity of the "|I[micro]| big is good" rule over a set of different 1,3-dipolar cycloaddition reactions. We consider different factors that... 
Analysis | Density functionals
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2018, Volume 1142, pp. 83 - 87
Many concepts that are central to chemical language and thought emerge from the wealth of chemists’ historical experience and cannot be precisely defined... 
QUANTUM-CHEMISTRY | GROUND-STATE | SELECTION-RULES | ELECTRONIC POPULATION ANALYSIS | 3 VIEWS | MOLECULAR WAVE FUNCTIONS | CHEMISTRY, PHYSICAL | 2 ATOMS | C-2 | 4TH BOND | COMPREHENSIVE ANALYSIS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 8, p. 84104
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2015, Volume 17, Issue 4, pp. 2752 - 2761
As a continuation of our recent efforts to quantify chemical reactivity with quantities from the information-theoretic approach within the framework of density... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2018, Volume 39, Issue 17, pp. 1051 - 1058
Journal Article
No results were found for your search.

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