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Physical Chemistry Chemical Physics, ISSN 1463-9076, 3/2018, Volume 2, Issue 13, pp. 96 - 91
In a recent article Polanco-Ramirez et al. proposed new definitions of local chemical potential and local hardness starting from the first derivative of the... 
DESCRIPTOR | SOFTNESS | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHEMICAL-REACTIVITY | DENSITY-FUNCTIONAL THEORY | PARAMETER | INDEXES | Hardness | Chemical potential | Analytical chemistry | Chemical Sciences
Journal Article
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, ISSN 1463-9076, 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.... 
Journal Article
Physical Review Letters, ISSN 0031-9007, 07/2003, Volume 91, Issue 1, p. 015502/4
Based on the idea that the hardness of covalent crystal is intrinsic and equivalent to the sum of the resistance to the indenter of each bond per unit area, a... 
CHEMICAL-BOND | PHYSICS, MULTIDISCIPLINARY | SUPERHARD MATERIALS | DIAMOND | SEMICONDUCTORS | SOLIDS | TRANSITION-METAL CARBIDES | NITRIDES | MODULI
Journal Article
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 05/2017, Volume 19, Issue 19, pp. 12355 - 12364
An analysis of the hardness kernel and local hardness is performed to propose new definitions for these quantities that follow a similar pattern to the one... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 5/2017, Volume 19, Issue 19, pp. 12355 - 12364
An analysis of the hardness kernel and local hardness is performed to propose new definitions for these quantities that follow a similar pattern to the one... 
ENERGY | BASES PRINCIPLE | PBE0 MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHEMICAL-REACTIVITY | FRONTIER-ELECTRON THEORY | SOFT ACIDS | DERIVATIVE DISCONTINUITIES | DENSITY-FUNCTIONAL THEORY | FRACTIONAL PARTICLE NUMBER | FUKUI FUNCTION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2003, Volume 107, Issue 20, pp. 4184 - 4195
Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using... 
WAVE-FUNCTIONS | VACUUM-ULTRAVIOLET REGION | EXCHANGE-CORRELATION POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIC SYSTEMS | REACTIVITY | CHEMISTRY, PHYSICAL | SOFT ACIDS | Q-E SCHEME | SPECTRA | HARTREE-FOCK | KOHN-SHAM EIGENVALUE | Density functionals | Molecules | Usage | Research | Ionization | Analysis
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 17, p. 174505
A recent experimental study reported the successful synthesis of an orthorhombic FeB4 with a high hardness of 62(5) GPa [H. Gou et al., Phys. Rev. Lett. 111,... 
BORIDES | SUPERHARD RHENIUM DIBORIDE | TUNGSTEN TETRABORIDE | TRANSITION-METAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CRYSTALS | AMBIENT-PRESSURE | Transition metals | Borides | Strain analysis | Diamond pyramid hardness | Computer simulation | Metallicity | Bonding strength | Density functional theory | Boron compounds | Hardness | Physics - Materials Science
Journal Article
International Journal of Refractory Metals and Hard Materials, ISSN 0263-4368, 07/2012, Volume 33, pp. 93 - 106
Journal Article
Surface & Coatings Technology, ISSN 0257-8972, 2006, Volume 200, Issue 12, pp. 3876 - 3885
Journal Article
Diamond and Related Materials, ISSN 0925-9635, 02/2018, Volume 82, p. 56
The spatial densities of valence electrons and their cross sections, the total energies, and the force response on the deformation for modeling objects of the... 
First principles |