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Recent advances in the concept of hard and soft acids and bases

https://doi.org/10.1021/ed064p561
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SYNTHESIS, CRYSTALLOGRAPHIC, ANTICANCER, AND BINDING STUDIES OF (E)-3-(4-(METHYLTHIO)BENZYLIDENE)-2,3-DIHYDROCHROMEN-4-ONE
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A semiempirical computational study of electron transfer reactivity of one‐ vs. two‐ring model systems for anthracycline pharmacophores. I. A rationale for mode of action
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Chemical reactivity indexes in density functional theory
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New formulation of the analytical electronic energy and the regional density functional theory
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Density functional theory of chemical reactivity indices in some ion?molecule reaction systems
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AM1-based model system for estimation of brain / blood concentration ratios
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Maximum principles in DFT from reciprocal variational problem
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Quantum fluid density functional theory of time-dependent processes
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Kohn-Sham description of equilibria and charge transfer in reactive systems
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Application of the regional density functional theory: The chemical potential inequality in the HeH+ System
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Atoms-in-molecules partitioning of a molecular density
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Charge sensitivities of the externally interacting open reactants
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DNA Synthesis Without Base Protection
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Local and nonlocal density functional calculations of the molecular structure of isomeric thiadiazole monoxides
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A Density Functional Study To Choose the Best Fluorophore for Photon‐Induced Electron‐Transfer (PET) Sensors
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Cation‐π Interactions between a Noble Metal and a Polyfunctional Aromatic Ligand: Ag+(benzylamine)
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Conservation of helicity and helical character matching in chiral interactions
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Construction Kit for the Solvent Selection in Homogeneous Catalyzed Reactions
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Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles
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Structural and substituent effects on [M]+.vs. [MH]+ formation in fast atom bombardment mass spectra of simple organic compounds
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Structural Preferences in Phosphanylthiolato Platinum(II) Complexes
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Effectiveness electronic density‐based descriptor to index hard–hard interaction
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Stability of Non‐isothermally Treated Double‐Base Propellants Containing Different Stabilizers in Comparison with Molecular Orbital Calculations
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DFT Based Atomic Softness and Its Application in Site Selectivity
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Density functional and molecular orbital study of physical process of inversion of nitrogen trifluoride (NF3) molecule
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Ground‐ and excited‐states reactivity dynamics of hydrogen and helium atoms
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Local ionization energy and local polarizability
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Quantum chemical studies on molecular structural conformations and hydrated forms of salicylamide and O‐hydroxybenzoyl cyanide
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Ab initio density functional study of MgO (001) surface with topological defects
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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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Density dynamics in some quantum systems
inferred← citeshttps://doi.org/10.1002/qua.24473openalex-snapshot
Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory
inferred← citeshttps://doi.org/10.1002/qua.24706openalex-snapshot
Chemical reactivity through structure-stability landscape
inferred← citeshttps://doi.org/10.1002/qua.24801openalex-snapshot
Reactivity dynamics of a confined molecule in presence of an external magnetic field
inferred← citeshttps://doi.org/10.1002/qua.25797openalex-snapshot
Temperature‐dependent approach to chemical reactivity concepts in density functional theory
inferred← citeshttps://doi.org/10.1002/qua.25844openalex-snapshot
New insights in conceptual DFT: New model for the calculation of local reactivity indices based on the Sanderson's principle
inferred← citeshttps://doi.org/10.1002/qua.25909openalex-snapshot
Solvent effect on stabilization energy: An approach based on density functional reactivity theory
inferred← citeshttps://doi.org/10.1002/qua.26265openalex-snapshot
Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective
inferred← citeshttps://doi.org/10.1002/qua.26684openalex-snapshot
Automating the IRC‐Analysis within Eyringpy
inferred← citeshttps://doi.org/10.1002/qua.560420202openalex-snapshot
On geometric concepts in sensitivity analysis of molecular charge distribution
inferred← citeshttps://doi.org/10.1002/qua.560430306openalex-snapshot
Orbitally resolved charge sensitivity analysis: Basic concepts and relations
inferred← citeshttps://doi.org/10.1002/qua.560490319openalex-snapshot
Substituent effects on chemical hardness
inferred← citeshttps://doi.org/10.1002/qua.560490512openalex-snapshot
Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications
inferred← citeshttps://doi.org/10.1002/qua.560560426openalex-snapshot
Average local electrostatic potential and the core‐valency separation in atoms
inferred← citeshttps://doi.org/10.1002/qua.560560718openalex-snapshot
Nitrogen radical cations as intermediates in enzymatically mediated oxidative deaminations?application of molecular parametric models
inferred← citeshttps://doi.org/10.1002/qua.70258openalex-snapshot
|∆ μ | Big Is “Not Bad”? A Quantitative Assessment
inferred← citeshttps://doi.org/10.1002/qua.989openalex-snapshot
Local kinetic energy and local temperature in the density‐functional theory of electronic structure
inferred← citeshttps://doi.org/10.1002/recl.19921110302openalex-snapshot
Synthesis of 5β‐alkylthebaines, 5β‐alkyl‐10α‐ethylthebaines and 5β,10α, 10β‐triethylthebaine; Diels‐Alder reactions to 5β‐alkyl‐ and 5β‐alkyl‐10α‐ethyl‐6α, 14α‐ethenoisomorphinans (chemistry of opium alkaloids, Part XXXVI
inferred← citeshttps://doi.org/10.1002/recl.19961151103openalex-snapshot
Lewis‐acid catalysis of carbon carbon bond forming reactions in water
inferred← citeshttps://doi.org/10.1002/slct.202002356openalex-snapshot
Covalent and Ionic: Bonding Characteristics of HZnCH and ZnCH 2 and Their Interconversions
inferred← citeshttps://doi.org/10.1002/slct.202304347openalex-snapshot
In Vitro and In Silico Studies on Benzimidazole‐Based Compounds
inferred← citeshttps://doi.org/10.1002/slct.74259openalex-snapshot
Ternary TiO 2 /ZnO/NiO Nanocatalyst Mediated Green Synthesis of Pyrazole Heterocycles: Insights From Computational Modeling and Fluorescence Studies
inferred← citeshttps://doi.org/10.1007/0-306-47646-0_2openalex-snapshot
Chemical Bonds, Structure, Properties and Preparation of Hydrated Oxides
inferred← citeshttps://doi.org/10.1007/11758532_12openalex-snapshot
Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials
inferred← citeshttps://doi.org/10.1007/3-540-45837-9_15openalex-snapshot
Time and Length Scales in ab initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/3-540-52124-0_1openalex-snapshot
Historical, spectroscopic and chemical comparison of noble gases
inferred← citeshttps://doi.org/10.1007/8611_2010_11openalex-snapshot
Molecular Simulation to Rationalize Structure-Property Correlation of Carbon Nanotube
inferred← citeshttps://doi.org/10.1007/978-1-4613-0543-9_15openalex-snapshot
Application of Hard-Soft Acid-Base (HSAB) Principle to Solid Adhesion and Surface Interactions Between Metals and Polymers
inferred← citeshttps://doi.org/10.1007/978-1-4899-2073-7_1openalex-snapshot
The Chemistry and Physics of Solid Adhesion
inferred← citeshttps://doi.org/10.1007/978-1-4899-2073-7_12openalex-snapshot
Hard—Soft Acid—Base (HSAB) Principle for Solid Adhesion and Surface Interactions
inferred← citeshttps://doi.org/10.1007/978-3-030-55757-7_21openalex-snapshot
Complex Electro-Intra-Conversions Within Rotaxanes’ Molecular Machines
inferred← citeshttps://doi.org/10.1007/978-3-031-78736-2_7openalex-snapshot
In Silico QSPR Studies Based on CDFT and IT Descriptors
inferred← citeshttps://doi.org/10.1007/978-3-319-99897-8_6openalex-snapshot
Tribochemistry and Morphology of P-Based Antiwear Films
inferred← citeshttps://doi.org/10.1007/978-3-642-31750-7_4openalex-snapshot
Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study
inferred← citeshttps://doi.org/10.1007/978-3-642-32750-6_5openalex-snapshot
Biological Activity and Toxicity: A Conceptual DFT Approach
inferred← citeshttps://doi.org/10.1007/978-3-642-32753-7_4openalex-snapshot
Descriptors as Probes for Inter-Molecular Interactions and External Perturbation
inferred← citeshttps://doi.org/10.1007/978-3-642-32753-7_5openalex-snapshot
Application of Reactivity Indices Within Density Functional Theory to Rationale Chemical Interactions
inferred← citeshttps://doi.org/10.1007/978-3-642-45149-2_2openalex-snapshot
Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors
inferred← citeshttps://doi.org/10.1007/978-3-642-56874-9_23openalex-snapshot
Formation and Reactions of Glycal Derivatives
inferred← citeshttps://doi.org/10.1007/978-3-662-10421-7_59openalex-snapshot
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
inferred← citeshttps://doi.org/10.1007/978-90-481-3836-4_21openalex-snapshot
Charge Density and Chemical Reactions: A Unified View from Conceptual DFT
inferred← citeshttps://doi.org/10.1007/978-94-007-1733-6_13openalex-snapshot
Hardness Equalization in the Formation Poly Atomic Carbon Compounds
inferred← citeshttps://doi.org/10.1007/978-94-011-1202-4_2openalex-snapshot
The Interplay Between Graph Theory and Molecular Orbital Theory
inferred← citeshttps://doi.org/10.1007/978-94-011-5280-8_6openalex-snapshot
NMR Spectroscopy and the Development of Structural Models for Crystalline Supramolecular Solids
inferred← citeshttps://doi.org/10.1007/978-94-017-8848-9_8openalex-snapshot
Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity of Pheophorbide A
inferred← citeshttps://doi.org/10.1007/bf00124475openalex-snapshot
A computational study on the relative reactivity of reductively activated 1,4-benzoquinone and its isoelectronic analogs
inferred← citeshttps://doi.org/10.1007/bf00699922openalex-snapshot
Charge control in the formation of complexes of phenol with ethylene derivatives containing organoelemental group IVB substituants
inferred← citeshttps://doi.org/10.1007/bf02708342openalex-snapshot
The electron-propagator approach to conceptual density-functional theory
inferred← citeshttps://doi.org/10.1007/bf02708354openalex-snapshot
Equalization equations in reactant resolution
inferred← citeshttps://doi.org/10.1007/bf02708355openalex-snapshot
Separability of local reactivity descriptors
inferred← citeshttps://doi.org/10.1007/bf02708358openalex-snapshot
Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint
inferred← citeshttps://doi.org/10.1007/bf02708359openalex-snapshot
Application of localized reactivity index in combination with periodic DFT calculation to rationalize the swelling mechanism of clay type inorganic material
inferred← citeshttps://doi.org/10.1007/bf02708361openalex-snapshot
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
inferred← citeshttps://doi.org/10.1007/bf02840742openalex-snapshot
The Fukui function of an atom in a molecule: A criterion to characterize the reactive sites of chemical species
inferred← citeshttps://doi.org/10.1007/bf02840746openalex-snapshot
A dynamical study of the principle of maximum hardness
inferred← citeshttps://doi.org/10.1007/bf02840753openalex-snapshot
Ab-initio SCF study of the nature of bonding in neutral and cationic silicon hydrides and analogous carbon compounds
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