X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (1886) 1886
Publication (85) 85
Book Chapter (72) 72
Book / eBook (59) 59
Conference Proceeding (26) 26
Book Review (7) 7
Paper (3) 3
Magazine Article (1) 1
Web Resource (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
molecular orbitals (642) 642
chemistry, physical (575) 575
chemistry, multidisciplinary (513) 513
chemistry (482) 482
density functional theory (331) 331
electronegativity (324) 324
analysis (304) 304
physics, atomic, molecular & chemical (280) 280
organic chemistry (275) 275
mathematical analysis (243) 243
density-functional theory (226) 226
orbitals (226) 226
molecular-orbital methods (193) 193
physical chemistry (192) 192
molecular structure (191) 191
ab-initio (180) 180
chemical bonds (180) 180
density functionals (174) 174
index medicus (167) 167
derivatives (158) 158
dft (158) 158
molecules (155) 155
biochemistry & molecular biology (148) 148
hardness (146) 146
quantum chemistry (141) 141
electrons (139) 139
orbital electronegativity (138) 138
theoretical and computational chemistry (138) 138
density (136) 136
ligands (130) 130
energy gap (128) 128
atoms (121) 121
chemistry, inorganic & nuclear (118) 118
computer applications in chemistry (116) 116
energy (115) 115
chemistry, organic (113) 113
electronic structure (108) 108
reactivity (107) 107
models, molecular (104) 104
spectroscopy (104) 104
charge transfer (103) 103
inorganic chemistry (103) 103
biophysics (102) 102
computer science, interdisciplinary applications (101) 101
research (100) 100
hydrogen (94) 94
electronic-structure (93) 93
chemical properties (90) 90
basis-sets (89) 89
crystallography (89) 89
thermodynamics (88) 88
adsorption (87) 87
bonding (84) 84
materials science, multidisciplinary (83) 83
characterization and evaluation of materials (80) 80
softness (78) 78
clusters (77) 77
absolute electronegativity (76) 76
physics (74) 74
hydrogen bonding (72) 72
nuclear magnetic resonance--nmr (71) 71
quantum theory (70) 70
crystal structure (69) 69
molecular-orbital theory (69) 69
stability (68) 68
complexes (67) 67
spectra (66) 66
electron affinity (65) 65
energies (65) 65
mathematics, interdisciplinary applications (65) 65
atomic charges (64) 64
gaussian-basis sets (64) 64
optical properties (64) 64
coordination compounds (62) 62
dipole moments (62) 62
electron density (62) 62
molecular-structure (62) 62
crystal-structure (60) 60
elektron (60) 60
hydrogen bonds (60) 60
computer appl. in life sciences (59) 59
molecular medicine (59) 59
catalysis (58) 58
computer simulation (58) 58
parameters (58) 58
mathematical models (57) 57
orbital electronegativity method (57) 57
physics, applied (56) 56
approximation (55) 55
bonds (55) 55
carbon (55) 55
dichtefunktionaltheorie (55) 55
chemical-reactivity (53) 53
aromaticity (52) 52
modified partial equalization (52) 52
chemical potential (51) 51
physics, condensed matter (51) 51
chemistry, medicinal (50) 50
density functional calculations (50) 50
exchange (50) 50
more...
Library Location Library Location
Library Location Library Location
X
Sort by Item Count (A-Z)
Filter by Count
Gerstein Science - Stacks (35) 35
UofT at Mississauga - Stacks (16) 16
Chemistry (A D Allen) - Stacks (13) 13
UofT at Scarborough - Stacks (9) 9
UTL at Downsview - May be requested (4) 4
Physics - Stacks (3) 3
Chemistry (A D Allen) - In transit (2) 2
Collection Dvlpm't (Acquisitions) - Vendor file (1) 1
Gerstein Science - Missing (1) 1
Gerstein Science - Not Returned (1) 1
Online Resources - Online (1) 1
UofT at Mississauga - Not returned (1) 1
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (2004) 2004
Chinese (17) 17
German (15) 15
Japanese (15) 15
French (13) 13
Russian (3) 3
Portuguese (2) 2
Spanish (2) 2
Arabic (1) 1
Indonesian (1) 1
Latin (1) 1
Ukrainian (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


PROGRESS IN CHEMISTRY, ISSN 1005-281X, 06/2012, Volume 24, Issue 6, pp. 1038 - 1049
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2014, Volume 118, Issue 20, pp. 3663 - 3677
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2014, Volume 35, Issue 13, pp. 978 - 985
The electron localization function, natural localized molecular orbitals, and the quantum theory of atoms in molecules have been used all together to analyze... 
natural localized molecular orbital | electron localization function | QTAIM | electronegativity | atomic partition | SYSTEM | THEOREM | HOHENBERG | VIEWPOINT | KOHN | CHEMISTRY, MULTIDISCIPLINARY | ATOMS | SCALE | Hydrogen | Analysis | Quantum theory
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2003, Volume 107, Issue 33, pp. 6429 - 6440
Journal Article
Organic Chemistry Frontiers, ISSN 2052-4110, 12/2018, Volume 5, Issue 23, pp. 3435 - 3442
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2017, Volume 121, Issue 27, pp. 5190 - 5195
Bond dissociation energies and resonance energies for H n A–BH m molecules (A, B = H, C, N, O, F, Cl, Li, and Na) have been determined in order to re-evaluate... 
DENSITY | COMPACT | ORGANIC-MOLECULES | DISSOCIATION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | ATOMS | BASIS-SETS | EXCHANGE | ELECTRON-PAIR BONDS | Chemical bonds | Usage | Valence | Electronegativity | Research | Analysis
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 09/2005, Volume 114, Issue 1, pp. 38 - 45
In the framework of density functional theory, a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is... 
Theoretical and Computational Chemistry | Chemistry | Inorganic Chemistry | Physical Chemistry | Organic Chemistry | DESCRIBING CHEMICAL-REACTIONS | VARIATIONAL-PRINCIPLES | VALENCE-SHELL ELECTRONS | NEUTRAL ATOMS | ORBITAL ELECTRONEGATIVITIES | DENSITY-FUNCTIONAL-THEORY | REACTIVITY INDEXES | CHEMISTRY, PHYSICAL | STATE FREE ATOMS | HARDNESS | SCALE
Journal Article
Helvetica Chimica Acta, ISSN 0018-019X, 04/2015, Volume 98, Issue 4, pp. 582 - 588
Reactivities of 19 methylated imidate analogs were examined using B3LYP and M06‐2X DFT methods. The resulting HOMO and LUMO energies of each optimized... 
Mitsunobu chemistry | Boyd group electronegativity | Imidates | Parr global electrophilicity | Density‐functional theory | Density-functional theory | DENSITY | AZIDES | MOLECULAR-ORBITAL METHODS | THERMOCHEMISTRY | ESTERS | DIRECT CONVERSION | REACTIVITY | INDEX | CHEMISTRY, MULTIDISCIPLINARY | CHLORIDE | Airline industry
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2003, Volume 107, Issue 41, pp. 8714 - 8722
The utility of electronegativity and the extended electronegativity function in describing the charge distribution in simple coordination compounds of both the... 
CHEMISTRY, PHYSICAL | EQUALIZATION METHOD | NEUTRAL ATOMS | ORBITAL ELECTRONEGATIVITIES | ATOMIC CHARGE | MOLECULES | Transition metals | Complex compounds | Research | Electronegativity | Coordination compounds | Chemistry, Physical and theoretical | Electric properties
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2003, Volume 118, Issue 10, pp. 4349 - 4356
Fukui functions have been calculated for large numbers of organic molecules, and were found to always be positive. Numeric and algebraic considerations allowed... 
DEFINITION | VARIATIONAL-PRINCIPLES | NESTED SUMMATION SYMBOLS | POPULATION ANALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUANTUM-CHEMICAL APPLICATIONS | BASICITY | HARDNESS | FUNCTION INDEXES | MOLECULAR CHARGE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2004, Volume 108, Issue 22, pp. 4940 - 4948
We propose a new scale of group electronegativities, derived from benzene ring deformations in Ph−X molecules. A recent analysis of such deformations... 
FORCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHASE ELECTRON-DIFFRACTION | CRITICAL-POINT MODEL | BOND POLARITY INDEX | CHEMISTRY, PHYSICAL | EQUILIBRATION | SUBSTITUENT CONSTANTS | DERIVATIVES | PRINCIPLES | MOLECULAR-ORBITAL CALCULATIONS | GEOMETRY | Electrochemistry | Molecules | Research | Benzene
Journal Article
Angewandte Chemie International Edition in English, ISSN 0570-0833, 02/1996, Volume 35, Issue 2, pp. 150 - 163
The paradigm that the properties of the atoms determine the properties of the molecules that they form is systematically presented. To this end, three types of... 
molecular properties | theoretical chemistry | electronegativity | EQUALIZATION | DEFINITION | ELECTRON | ATOMIC CHARGES | ABSOLUTE ELECTRONEGATIVITY | MECHANICS | POPULATION ANALYSIS | OCCUPATION NUMBERS | CHEMISTRY | ORBITALS | molecular | HARDNESS | properties
Journal Article
ISSN 0021-9606, 02/2011
The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui... 
Física nuclear | Fukui functions | Funcional de densitat, Teoria del | Density functionals | Molecular orbitals | Fukui, Funcions de | Orbitals moleculars | Compostos orgànics | Nuclear physics | Electrons | Organic compounds
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 1/2019, Volume 92, Issue 1, pp. 170 - 174
Single-walled carbon nanotubes (SWCNTs) possess novel conducting properties and high potential as a building block for molecular electronic devices. In this... 
Carbon nanotubes | Coupled-cluster theory | Electron correlation | DENSITY | PAIR NATURAL ORBITALS | MOLECULAR-ORBITAL METHODS | WORK FUNCTION | BASIS-SETS | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | CCSD | Clusters | Ionization potentials | Affinity | Electronic devices | Electronegativity | Single wall carbon nanotubes
Journal Article
Cogent Chemistry, ISSN 2331-2009, 01/2017, Volume 3, Issue 1
The effect of electronegativity (F and Cl atom) on structural, spectrophotometric, thermo-chemical properties, and solvent effect on electronic absorption... 
DFT | HOMO-LUMO gap | stability | electronegativity | Solvent effect | Energy gap | Fluorine | Chlorine | Nuclear electric power generation | Chemical bonds | Molecular orbitals | Chemical properties | Absorption spectra | Electronegativity | Spectrophotometry | Frequency stability | HOMO–LUMO gap
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 12806 - 12811
Three-center four-electron (3c4e) pi bonding systems analogous to that of the ozone molecule have been studied using modern valence bond theory. Molecules... 
WAVE-FUNCTIONS | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OZONE | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | BASIS-SETS | EXCHANGE | UNITS | ELECTRONIC-STRUCTURE
Journal Article
International Journal of Chemical Modeling, ISSN 1941-3955, 01/2011, Volume 3, Issue 4, pp. 385 - 385
Gordy's atomic electronegativity ansatz is re-derived from Mulliken's electronegativity definition and a new atomic electronegativity scale is proposed based... 
Orbitals | Exponents | Computation | Halogens | Chemical bonds | Charge | Electronegativity | Trends
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2003, Volume 107, Issue 28, pp. 5461 - 5465
Assuming the Mulliken electronegativity density functional theory (DFT) formulation as the primary structural information on atomic systems, we propose a new... 
ELEMENTS | POLARIZABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CRYSTALS | CHEMISTRY, PHYSICAL | SYSTEMS | HARDNESS | ORBITAL RADII | ELECTRONIC-STRUCTURE | MOLECULES | Density functionals | Atoms | Electronegativity | Research | Chemistry, Physical and theoretical | Analysis
Journal Article
No results were found for your search.

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