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International Journal of Quantum Chemistry, ISSN 0020-7608, 06/2019, Volume 119, Issue 11, pp. e25909 - n/a
In the present article a formalism and the corresponding computational method is developed to take care of the variation of stabilization energy with solvent... 
net desolvation energy | CDASE | DFRT | external potential | stabilization energy | QUANTUM SCIENCE & TECHNOLOGY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PRINCIPLE | DFRT BASED APPROACH | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CLUSTERS | CHEMISTRY | NUCLEOBASES | SOFT ACIDS | HARDNESS | ADENINE | UNDERSTAND | Pyridine | Hardness | Analysis | Electric properties
Journal Article
Annual Reports on the Progress of Chemistry - Section C, ISSN 0260-1826, 6/2010, Volume 16, pp. 118 - 162
This report describes the recent works on Conceptual Density Functional Theory (DFT) based reactivity descriptors used to predict the regioselectivity of large... 
Journal Article
ISSN 1463-9076, 5/2017, Volume 19, Issue 17, pp. 195 - 1912
Full profiles of the components (positive and negative) of density functional reactivity theory (DFRT) based stabilization energy with respect to the amount of... 
Journal Article
The Analyst, ISSN 0003-2654, 01/2018, Volume 143, Issue 15, pp. 3741 - 3748
In this article, we tried to redefine the unexplored potential of a benzothiazole type of Schiff-base (OM), which was identified as an AIE-active molecule that... 
Aluminum | Energy gap | Molecular chains
Journal Article
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 36, pp. 5591 - 5598
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2013, Volume 117, Issue 41, pp. 21539 - 21550
The present study describes an alternative and computationally cost-effective theoretical approach to explore the interaction of nucleobases with different... 
DNA BASES | LOCAL HARD | MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | DESCRIPTORS | CHEMICAL-REACTIONS | GLOBAL ELECTROPHILICITY | NUCLEIC-ACID BASES | SET MODEL CHEMISTRY | GAS-PHASE
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 02/2008, Volume 112, Issue 6, p. 1884
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 17, pp. 10905 - 10912
Full profiles of the components (positive and negative) of density functional reactivity theory (DFRT) based stabilization energy with respect to the amount of... 
DENSITY | FUNCTIONAL REACTIVITY THEORY | LOCAL HARD | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ACID-BASE PRINCIPLE | CHEMISTRY, PHYSICAL | FUKUI FUNCTION INDEXES | NUCLEOBASES | SOFT ACIDS | NON-NEGATIVITY | MOLECULES
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 08/2015, Volume 119, Issue 31, pp. 17940 - 17953
The thermodynamic and kinetic aspects associated with the intetaction of small gold dusters (Au-n, = 3-6) with nudeobases are assessed using a density... 
CYCLOADDITION REACTIONS | LOCAL HARD | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SINGLE-STRANDED-DNA | QUANTITATIVE-ANALYSIS | TRANSITION-ELEMENTS | GAS-PHASE | CHEMICAL-REACTIVITY | SOFT ACIDS | SURFACE-PLASMON RESONANCE | MANY-ELECTRON SYSTEMS
Journal Article
The journal of physical chemistry. A, ISSN 1089-5639, 02/2020, Volume 124, Issue 7, pp. 1279 - 1288
In the present work, an attempt is made to establish the correlation between equilibrium constant and stabilization energy [Δ ] generated from density... 
Journal Article
ISSN 0003-2654, 7/2018, Volume 143, Issue 15, pp. 3741 - 3748
In this article, we tried to redefine the unexplored potential of a benzothiazole type of Schiff-base (OM), which was identified as an AIE-active molecule that... 
Journal Article
Dalton transactions (Cambridge, England : 2003), ISSN 1477-9226, 02/2015, Volume 44, Issue 8, pp. 3724 - 3727
An azide (-N3) group attached at the -ortho carbon atom to the aniline moiety of 2-anilino-4,6-di-tert-butylphenol formed a diradical-containing Co(II) complex... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2004, Volume 108, Issue 22, pp. 4934 - 4939
The global electrophilicity index w (as defined by Parr et al. J. Am. Chem. Soc. 1999, 121, 1992) and local “philicity” index, (as defined by Chattaraj et al.... 
QUANTITATIVE CHARACTERIZATION | DIELS-ALDER REACTIONS | REACTIVITY DESCRIPTORS | POPULATION ANALYSIS | GAS-PHASE | CHEMISTRY, PHYSICAL | FUKUI FUNCTION INDEXES | CHEMICAL-REACTIVITY | SOFT ACIDS | NON-NEGATIVITY | DENSITY-FUNCTIONAL THEORY | Carbonyl compounds | Chemistry, Analytic | Research | Electrophiles | Analysis
Journal Article
Chemical Physics, ISSN 0301-0104, 06/2016, Volume 472, pp. 218 - 228
[Display omitted] •Kinetic and thermodynamic aspects of the interaction between fullerene (C32) and SWCNT using CDASE scheme.•Role of symmetry of fullerenes as... 
NanoBud | MD simulation | DFRT | Binding energy | CDASE scheme | Transition state | TOTAL ENERGIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BERRYS PHASE | DESCRIPTORS | SET MODEL CHEMISTRY | ACETALIZATION | SYSTEMS | HARDNESS | C-60 | THIOACETALIZATION | Thermodynamics | Analysis | Nanotubes | Force and energy
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2016, Volume 55, Issue 4, pp. 1370 - 1380
Ligand H3SamiMixed(tBu) was composed of two different compartments, a redox-active 2-aminophenol and a salen salicylidene. Both compartments were linked via a... 
GALACTOSE-OXIDASE | NICKEL-COMPLEXES | TRANSITION-METAL-COMPLEXES | AERIAL OXIDATION | ACTIVE-SITE | AEROBIC OXIDATION | LIGAND SUBSTITUENT | OXIDATIVE ADDITION | FUNCTIONAL-MODEL | ALCOHOLS INCLUDING METHANOL | CHEMISTRY, INORGANIC & NUCLEAR | Antiferromagnetism | Usage | Spectrum analysis | Analysis | Copper compounds | Chemical properties | Chemical synthesis | Methods
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2015, Volume 637, pp. 88 - 93
•Negativity of Fukui function values.•Nodal nature of frontier orbitals at the position of nucleus and orbital relaxation effect.•Role of electron–electron... 
DENSITY | PURSUIT | ELECTRONEGATIVITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHEMICAL-REACTIVITY | SHELL STRUCTURE | ATOMS | FUNCTION INDEXES | CHARGE | HARDNESS POTENTIAL DERIVATIVES | MOLECULES
Journal Article
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