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Journal of the American Chemical Society, ISSN 0002-7863, 03/2000, Volume 122, Issue 9, pp. 2010 - 2018
The fundamental principles of density functional theory are applied to achieve a better understanding of various theoretical tools for describing chemical... 
DENSITY | ENERGY | SOFTNESS | ELECTRONEGATIVITY | REACTIVITY | VIEWPOINT | HSAB PRINCIPLE | SYSTEMS | ABSOLUTE HARDNESS | CHEMISTRY, MULTIDISCIPLINARY | MAXIMUM HARDNESS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2006, Volume 124, Issue 19, p. 194107
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2007, Volume 9, Issue 29, pp. 3853 - 3856
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2019, Volume 40, Issue 31, pp. 2761 - 2777
The model reactions CH3X + (NH—CH=O)M ➔ CH3—NH—NH═O or NH═CH—O—CH3 + MX (M = none, Li, Na, K, Ag, Cu; X = F, Cl, Br) are investigated to demonstrate the... 
delocalization index | conceptual DFT | Marcus theory | ambident reactivity | localization index | ionization potential | atom and molecule hardness | maximum hardness principle (MHP) | electron affinity | hard and soft acids and bases (HSAB) principle | Nitrogen | Hardness | Ionization | Analysis | Force and energy
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 122, Issue 14, p. 141102
The hard/soft-acid/base (HSAB) principle indicates that hard acids prefer binding to hard bases (often forming bonds with substantial ionic character) while... 
HSAB PRINCIPLE | SOFT ACIDS | HARD | BASES HSAB | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Ions - chemistry | Alkalies - chemistry | Models, Chemical | Acids - chemistry | Hardness | Electrons | Hydrogen-Ion Concentration
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 7/2013, Volume 15, Issue 33, pp. 13959 - 13968
Journal Article
Polyhedron, ISSN 0277-5387, 2011, Volume 30, Issue 12, pp. 2016 - 2025
This paper contains the structural characterization of 1-methylhydantoin and its Ni(II) mononuclear complex: [Ni(H 2O) 4(1-mhyd) 2] ( 1). The structure... 
Spectroscopic properties | Spectrochemical series | HSAB theory | Structure | Nickel ion | Hydantoin derivative | Nickelion | CRYSTAL-STRUCTURE | COMPLEXES | ENERGY-LEVELS | COBALT(II) | CRYSTALLOGRAPHY | HYDANTOIN | CHEMISTRY, INORGANIC & NUCLEAR | ELECTRONIC-SPECTRA | X-RAY | SOFT ACIDS | 1-METHYLHYDANTOIN | CYTOTOXICITY | Analysis | Nickel | Universities and colleges
Journal Article
Match, ISSN 0340-6253, 2011, Volume 66, Issue 1, pp. 35 - 63
Journal Article
Journal of the Mexican Chemical Society, ISSN 1870-249X, 01/2013, Volume 57, Issue 1, pp. 23 - 24
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2005, Volume 123, Issue 8, pp. 086101 - 086101-2
A recent paper [ P. W. Ayers , J. Chem. Phys 122 , 141102 ( 2005 ) ] considered the hard/soft acid/base exchange reaction, showing that the products associated... 
SOFT ACIDS | BASES HSAB | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/1999, Volume 103, Issue 46, pp. 9307 - 9312
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen... 
PROFILES | ENERGY | BASES | ELECTRONEGATIVITY | SIZE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HSAB PRINCIPLE | SOFT ACIDS | ELECTRONIC-STRUCTURE PRINCIPLES | MAXIMUM HARDNESS | Molecular rotation | Molecular dynamics | Research
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2009, Volume 11, Issue 18, pp. 3417 - 3423
In this work, the minimum electrophilicity principle (MEP), assessed by either the electrophilicity power or the Delta N-max, is mathematically analysed... 
POLARIZABILITY PRINCIPLES | PERSPECTIVE | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | HSAB PRINCIPLE | FRONTIER-ELECTRON THEORY | SOFT ACIDS | DENSITY-FUNCTIONAL THEORY | MAXIMUM HARDNESS | NONTOTALLY SYMMETRIC VIBRATIONS | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of Chemical Education, ISSN 0021-9584, 2/2007, Volume 84, Issue 2, pp. 354 - 357
Journal Article
by Upma and Verma, ML
JOURNAL OF ELECTRONIC MATERIALS, ISSN 0361-5235, 06/2019, Volume 48, Issue 6, pp. 4007 - 4016
Chitosan is a candidate biomaterial as an electro-active polymer, since it has its two isomers, referred to as cis (c-CH) and trans (t-CH) chitosan. In this... 
Charge density | PHYSICS, APPLIED | I-V curve | projected density of states | MATERIALS SCIENCE, MULTIDISCIPLINARY | density functional theory | CHITIN | SOFT ACIDS | HARD | BASES HSAB | density of states | ENGINEERING, ELECTRICAL & ELECTRONIC | Electrodes | Biological products | Graphene | Specific gravity | Graphite | Density functionals | Polymers | Electric fields
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 1995, Volume 240, Issue 1, pp. 93 - 98
The HSAB Principle is reviewed, with special emphasis on common misconceptions of its meaning. The most quantitative way to use it is discussed, along with an... 
HSAB Principle | Acids and bases | FORMATION-CONSTANTS | PARAMETRIC CORRELATION | SOFTNESS | REACTIVITY | acids and bases | MAXIMUM HARDNESS | AQUEOUS-SOLUTION | CHEMISTRY, INORGANIC & NUCLEAR | HSAB principle | ELECTRONEGATIVITY | SYSTEMS | ENERGIES | DONOR ATOMS
Journal Article
Propellants, Explosives, Pyrotechnics, ISSN 0721-3115, 02/2005, Volume 30, Issue 1, pp. 5 - 16
The chemistry of energetic materials can be described applying acid‐base reaction formalism. Addressing the HSAB concept, the number of electrons transferred,... 
Acid‐Base Reactions | Azides | Sensitivity | HSAB Principle | Reactivity | Softness | Magnesium Based Pyrolants | Hardness | 1,3,5‐Trinitrobenzene Derivatives | 1,3,5-Trinitrobenzene Derivatives | Acid-Base Reactions
Journal Article