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Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
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Experimental and theoretical investigation of substituent effects in a two-pathway reaction of tetrahydro-1,5-benzodiazepine-2-thiones with 4-substituted 2-bromoacetophenones
inferred← citeshttps://doi.org/10.1007/s00894-007-0253-0openalex-snapshot
Evaluation of the chemical reactivity in lignin precursors using the Fukui function
inferred← citeshttps://doi.org/10.1007/s00894-008-0393-xopenalex-snapshot
The impact of Cu atoms on the reactivity of ZrO2 oligomers
inferred← citeshttps://doi.org/10.1007/s00894-009-0638-3openalex-snapshot
The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT
inferred← citeshttps://doi.org/10.1007/s00894-010-0761-1openalex-snapshot
Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach
inferred← citeshttps://doi.org/10.1007/s00894-010-0802-9openalex-snapshot
Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis
inferred← citeshttps://doi.org/10.1007/s00894-010-0859-5openalex-snapshot
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis
inferred← citeshttps://doi.org/10.1007/s00894-012-1405-4openalex-snapshot
Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach
inferred← citeshttps://doi.org/10.1007/s00894-012-1599-5openalex-snapshot
An intermediate level of approximation for computing the dual descriptor
inferred← citeshttps://doi.org/10.1007/s00894-012-1633-7openalex-snapshot
Topological analysis of tetraphosphorus oxides (P4O6+n (n = 0–4))
inferred← citeshttps://doi.org/10.1007/s00894-012-1637-3openalex-snapshot
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
inferred← citeshttps://doi.org/10.1007/s00894-013-1799-7openalex-snapshot
Global and local chemical reactivities of mutagen X and simple derivatives
inferred← citeshttps://doi.org/10.1007/s00894-013-1845-5openalex-snapshot
Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity
inferred← citeshttps://doi.org/10.1007/s00894-013-1893-xopenalex-snapshot
Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones
inferred← citeshttps://doi.org/10.1007/s00894-013-1986-6openalex-snapshot
Redox and Lewis acid–base activities through an electronegativity-hardness landscape diagram
inferred← citeshttps://doi.org/10.1007/s00894-014-2492-1openalex-snapshot
Introducing “UCA-FUKUI” software: reactivity-index calculations
inferred← citeshttps://doi.org/10.1007/s00894-014-2537-5openalex-snapshot
Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach
inferred← citeshttps://doi.org/10.1007/s00894-015-2608-2openalex-snapshot
On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
inferred← citeshttps://doi.org/10.1007/s00894-015-2690-5openalex-snapshot
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
inferred← citeshttps://doi.org/10.1007/s00894-016-3036-7openalex-snapshot
Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)
inferred← citeshttps://doi.org/10.1007/s00894-016-3076-zopenalex-snapshot
DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers
inferred← citeshttps://doi.org/10.1007/s00894-017-3382-0openalex-snapshot
Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study
inferred← citeshttps://doi.org/10.1007/s00894-017-3383-zopenalex-snapshot
Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy
inferred← citeshttps://doi.org/10.1007/s00894-018-3735-3openalex-snapshot
Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)
inferred← citeshttps://doi.org/10.1007/s00894-018-3772-yopenalex-snapshot
Global and local charge transfer in electron donor-acceptor complexes
inferred← citeshttps://doi.org/10.1007/s00894-018-3776-7openalex-snapshot
Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function
inferred← citeshttps://doi.org/10.1007/s00894-018-3793-6openalex-snapshot
Characterizing the sensitivity of bonds to the curvature of carbon nanotubes
inferred← citeshttps://doi.org/10.1007/s00894-018-3823-4openalex-snapshot
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness
inferred← citeshttps://doi.org/10.1007/s00894-021-04742-zopenalex-snapshot
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations
inferred← citeshttps://doi.org/10.1007/s00894-022-05341-2openalex-snapshot
Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies
inferred← citeshttps://doi.org/10.1007/s00894-024-05982-5openalex-snapshot
Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s00894-024-06137-2openalex-snapshot
On the link between the reaction force constant and conceptual DFT
inferred← citeshttps://doi.org/10.1007/s00894-024-06250-2openalex-snapshot
Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study
inferred← citeshttps://doi.org/10.1007/s00894-025-06311-0openalex-snapshot
Local and non-local chemical potential and hardness: a grand canonical ensemble approach
inferred← citeshttps://doi.org/10.1007/s00894-025-06487-5openalex-snapshot
Conceptual density functional theory in drug discovery: an overview
inferred← citeshttps://doi.org/10.1007/s10812-017-0443-1openalex-snapshot
Solvent Effects on Stability, Electronic Structure, and 14N NQR Parameters of Fe(CO)4py Isomers
inferred← citeshttps://doi.org/10.1007/s10812-020-01036-9openalex-snapshot
Computational Investigation of the 14N NQR Parameters of Borazyne
inferred← citeshttps://doi.org/10.1007/s10853-026-12318-6openalex-snapshot
Unraveling the interfacial dynamics and adsorption mechanism of 5-aminobenzothiazole on copper in chloride solution: insights from in situ electrochemistry and theoretical calculations
inferred← citeshttps://doi.org/10.1007/s10854-023-11831-7openalex-snapshot
Growth, structural, and spectroscopic investigations on 4,5-dimethyl-1,3-dioxol-2-one single crystal
inferred← citeshttps://doi.org/10.1007/s10910-006-9195-5openalex-snapshot
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons
inferred← citeshttps://doi.org/10.1007/s10910-007-9312-0openalex-snapshot
Compliance approach to coupling between electronic and geometric structures of open and closed molecular systems
inferred← citeshttps://doi.org/10.1007/s10910-010-9708-0openalex-snapshot
Electronic–geometric coupling in model reactive system
inferred← citeshttps://doi.org/10.1007/s10910-012-0120-9openalex-snapshot
A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets
inferred← citeshttps://doi.org/10.1007/s10910-019-01055-8openalex-snapshot
A new scale of atomic static dipole polarizability invoking other periodic descriptors
inferred← citeshttps://doi.org/10.1007/s10910-020-01176-5openalex-snapshot
A fundamental approach to compute atomic electrophilicity index
inferred← citeshttps://doi.org/10.1007/s10910-024-01702-9openalex-snapshot
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble
inferred← citeshttps://doi.org/10.1007/s10967-021-07843-4openalex-snapshot
Quantum chemical insight on the uranyl benzoates association with cetylpyridinium
inferred← citeshttps://doi.org/10.1007/s11095-005-7392-8openalex-snapshot
Study of Crystal Packing on the Solid-State Reactivity of Indomethacin with Density Functional Theory
inferred← citeshttps://doi.org/10.1007/s11224-010-9602-1openalex-snapshot
Conceptual density functional theory study on dichloropyridines as ambiphilic molecules
inferred← citeshttps://doi.org/10.1007/s11224-011-9754-7openalex-snapshot
Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials
inferred← citeshttps://doi.org/10.1007/s11224-013-0249-6openalex-snapshot
Variational principles for mechanistic quantitative structure–activity relationship (QSAR) studies: application on uracil derivatives’ anti-HIV action
inferred← citeshttps://doi.org/10.1007/s11224-017-0982-3openalex-snapshot
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
inferred← citeshttps://doi.org/10.1007/s11224-019-01388-9openalex-snapshot
A theoretical investigation of the fragment interaction and nonlinear optical and electronic properties of tris(β-diketonato)iron(III) complexes
inferred← citeshttps://doi.org/10.1007/s11224-019-01414-wopenalex-snapshot
Diarylthiazole and diarylimidazole selective COX-1 inhibitor analysis through pharmacophore modeling, virtual screening, and DFT-based approaches
inferred← citeshttps://doi.org/10.1007/s11224-022-01931-1openalex-snapshot
Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations
inferred← citeshttps://doi.org/10.1007/s11696-021-01953-9openalex-snapshot
Computational studies of adsorption of dinitrogen over the group 8 metal-borazine complexes
inferred← citeshttps://doi.org/10.1007/s11696-021-02017-8openalex-snapshot
Experimental and theoretical Fourier transform infrared and Raman spectroscopy, density functional theory, antibacterial activity and molecular docking studies on 1-(4-methoxyphenyl)-1H-imidazole
inferred← citeshttps://doi.org/10.1007/s12010-024-05109-9openalex-snapshot
An In Silico Approach to Uncover Selective JAK1 Inhibitors for Breast Cancer from Life Chemicals Database
inferred← citeshttps://doi.org/10.1007/s12039-012-0224-6openalex-snapshot
Computational investigation of hydrogen adsorption in silicon-lithium binary clusters#
inferred← citeshttps://doi.org/10.1007/s12039-025-02443-1openalex-snapshot
Global, local and non-local reactivity descriptors in conceptual density functional theory
inferred← citeshttps://doi.org/10.1007/s12039-025-02444-0openalex-snapshot
Analysis of the gas phase acidity of substituted hydroxybenzoic acids using Fukui function
inferred← citeshttps://doi.org/10.1007/s12247-026-10617-8openalex-snapshot
Computational Identification of Potential JAK1 Inhibitors Targeting Breast Cancer: Leveraging the SANC Database for Drug Discovery
inferred← citeshttps://doi.org/10.1007/s12540-019-00381-5openalex-snapshot
DFT Theoretical Study of 5-(4-R-Phenyl)-1H-tetrazole (R = H; OCH3; CH3; Cl) as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid
inferred← citeshttps://doi.org/10.1007/s12596-024-01664-wopenalex-snapshot
Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis
inferred← citeshttps://doi.org/10.1007/s12648-019-01562-zopenalex-snapshot
Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2,6-dimethoxyanthracene
inferred← citeshttps://doi.org/10.1007/s12648-023-02683-2openalex-snapshot
Molecular dynamics simulations, molecular docking study, and scaled quantum calculations of 5-hydroxy-2-nitrobenzaldehyde
inferred← citeshttps://doi.org/10.1007/s13738-023-02851-5openalex-snapshot
Regioselective three-component synthesis and theoretical calculations of new alkane-linked bis(thiazol-2(3H)-imine) hybrids: a DFT-based FMO and local reactivity indices
inferred← citeshttps://doi.org/10.1007/s13762-026-07082-8openalex-snapshot
Degradation mechanism and product analysis of rotary DBD synergistic persulfate degradation of atrazine in soil
inferred← citeshttps://doi.org/10.1007/s41742-020-00300-2openalex-snapshot
Insights in the Aqueous and Adsorbed Photocatalytic Degradation of Carbamazepine by a Biosourced Composite: Kinetics, Mechanisms and DFT Calculations
inferred← citeshttps://doi.org/10.1007/s42250-021-00292-2openalex-snapshot
Computational Study of the Mechanistic Pathway Of Hydroxyl Radical-Initiated Degradation of Disperse Red 73 Dye
inferred← citeshttps://doi.org/10.1007/s42250-022-00452-yopenalex-snapshot
On the Reactivity of N-Substituted Imidates Towards 1,4-Bisnucleophiles: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1007/s42452-025-07948-5openalex-snapshot
Elucidation of molecular structure and electronic properties of efavirenz monomer and dimer using DFT and Hirshfeld surface analysis
inferred← citeshttps://doi.org/10.1007/s43538-025-00468-1openalex-snapshot
In-depth investigation of adsorption properties and non-covalent interaction analysis for molnupiravir drug (antiviral agent for SARS-CoV-2) on single-walled carbon nanotubes: a comprehensive D.F.T. analysis
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