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Principle of maximum hardness: an accurate ab initio study
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Quantum fluid density functional theory of time-dependent processes
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Studies of isomer stability using the maximum hardness principle (MHP)
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Quantum chemical study of the umbrella inversion of the ammonia molecule
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Frontier orbital and density functional study of the variation of the hard–soft behavior of monoborane (BH3) and boron trifluoride (BF3) as a function of angles of reorganization from planar (D3h) to pyramidal (C3v) shape
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BSSE‐free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer
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Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors
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Determination of some descriptors of the real world working on the fundamental identity of the basic concept and the origin of the electronegativity and the global hardness of atoms. Part 2: Computation of the dipole moments of some heteronuclear diatomics
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Electrostatic and stereoelectronic interaction impacts on the structural properties and isomerization reactions of methyl isocyanide and its trihalo-analogs
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Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods
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Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework
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Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge
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Use of nuclear stiffness in search for a maximum hardness principle and for the softest states along the chemical reaction path: A new formula for the energy third derivative γ
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A new algorithm for the evaluation of the global hardness of polyatomic molecules
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Spectroscopic evaluation of the global hardness of the atoms
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Variation of reactivity of aziridinium ion during alkylation
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Revealing the effects of pressure on periodic descriptors
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Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH
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Symmetry breaking in the axial symmetrical configurations of enolic propanedial, propanedithial, and propanediselenal: pseudo Jahn–Teller effect versus the resonance-assisted hydrogen bond theory
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A new algorithm for the evaluation of equilibrium inter nuclear bond distance of heteronuclear diatomic molecules based on the hardness equalization principle
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Fundamental Concepts of Coordination Chemistry
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Fundamental Concepts Of Coordination Chemistry
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Investigation of the Correlation between Geometrical Relationship and the Anomeric effect on Conformational Reactivities and Analyze the 1, 4-elimination
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Commonality in the Origin and the Manifestation in the Real World of Electronegativity and Hardness
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