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On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor
inferred← citeshttps://doi.org/10.1021/es802047vopenalex-snapshot
Experimental p K a Determination for Perfluorooctanoic Acid (PFOA) and the Potential Impact of p K a Concentration Dependence on Laboratory-Measured Partitioning Phenomena and Environmental Modeling
inferred← citeshttps://doi.org/10.1021/jacs.0c09041openalex-snapshot
Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes
inferred← citeshttps://doi.org/10.1021/jacs.8b04436openalex-snapshot
Surface Dynamics and Ligand–Core Interactions of Quantum Sized Photoluminescent Gold Nanoclusters
inferred← citeshttps://doi.org/10.1021/jacsau.2c00085openalex-snapshot
Describing Chemical Reactivity with Frontier Molecular Orbitalets
inferred← citeshttps://doi.org/10.1021/jo800519hopenalex-snapshot
Photosensitized Tetrahydropyran Transfer
inferred← citeshttps://doi.org/10.1021/jp060805eopenalex-snapshot
Orbital Signatures of Methyl in l -Alanine
inferred← citeshttps://doi.org/10.1021/jp072014yopenalex-snapshot
Unsaturated Didehydrodeoxycytidine Drugs. 1. Impact of CC Positions in the Sugar Ring
inferred← citeshttps://doi.org/10.1021/jp108790wopenalex-snapshot
Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions
inferred← citeshttps://doi.org/10.1021/jp402257uopenalex-snapshot
Insights into the Mechanism of the Benzoannelated Thieno[3,2-b]furan Halogenation. Importance of HOMO–HOMO Interaction
inferred← citeshttps://doi.org/10.1021/jp804243kopenalex-snapshot
One-Electron Oxidation of 2′-Deoxyadenosine-5′-phosphate: Comparisons of Theoretical Calculations with Experimental Values
inferred← citeshttps://doi.org/10.1021/jp805308popenalex-snapshot
Ionization Energies of the Nucleotides
inferred← citeshttps://doi.org/10.1021/jp811250ropenalex-snapshot
Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals
inferred← citeshttps://doi.org/10.1021/om300856copenalex-snapshot
Methane Dehydrogenation by Niobium Ions: A First-Principles Study of the Gas-Phase Catalytic Reactions
inferred← citeshttps://doi.org/10.1038/s41598-021-85280-9openalex-snapshot
Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
inferred← citeshttps://doi.org/10.1039/b803655aopenalex-snapshot
Acidity of meta- and para-substituted aromatic acids: a conceptual DFT study
inferred← citeshttps://doi.org/10.1039/c8pp00521dopenalex-snapshot
The chiral photocycloaddition of a cyclohexenone derivative with a chiral alkene. A DFT study
inferred← citeshttps://doi.org/10.1039/c9py01641dopenalex-snapshot
Electronic effects of asymmetric and meta-alkoxy substituents on the polymerization behavior of bis-benzoxazines
inferred← citeshttps://doi.org/10.1063/5.0132687openalex-snapshot
Quantum chemical descriptors based on semiempirical methods for large biomolecules
inferred← citeshttps://doi.org/10.1080/00268970902769489openalex-snapshot
The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
inferred← citeshttps://doi.org/10.1080/00958972.2014.963064openalex-snapshot
Non-innocent behavior of 1-(2′-pyridylazo)-2-naphtholate coordinated to polypyridine ruthenium(II) complexes
inferred← citeshttps://doi.org/10.1080/07391102.2010.10507355openalex-snapshot
Understanding the Molecular Behavior of Organotin Compounds to Design their Effective Use as Agrochemicals: Exploration via Quantum Chemistry and Experiments
inferred← citeshttps://doi.org/10.1080/07391102.2020.1814868openalex-snapshot
Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study
inferred← citeshttps://doi.org/10.1080/07391102.2022.2053742openalex-snapshot
A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic applications
inferred← citeshttps://doi.org/10.1080/07391102.2023.2183342openalex-snapshot
In silico discovery of potent inhibitors against monkeypox’s major structural proteins
inferred← citeshttps://doi.org/10.1080/07391102.2023.2208226openalex-snapshot
Computational study of inclusion complexes of V-type nerve agents (VE, VG, VM, VR and VX) with β-cyclodextrin
inferred← citeshttps://doi.org/10.1080/07391102.2026.2698737openalex-snapshot
‘Biophysical and computational elucidation of the intermolecular Bendiocarb-BSA interaction at site I: structural and dynamic perspectives’
inferred← citeshttps://doi.org/10.1080/08927020802129974openalex-snapshot
Molecular modelling ofMycobacterium tuberculosisacetolactate synthase catalytic subunit and its molecular docking study with inhibitors
inferred← citeshttps://doi.org/10.1080/08927020903015387openalex-snapshot
Understanding the substituent effect on the acidity of alcohols andpara-substituted phenols
inferred← citeshttps://doi.org/10.1080/08927022.2021.1873321openalex-snapshot
In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (M pro ) of SARS-CoV-2
inferred← citeshttps://doi.org/10.1080/08927022.2025.2576150openalex-snapshot
Discovering Queuine from shape to property: insights from DFT calculations and MD simulations
inferred← citeshttps://doi.org/10.1080/10406638.2022.2149574openalex-snapshot
Structural, Quantum Chemical, Molecular Docking, and Dynamics Studies of Quercetin—A Potent Inhibitor for Colon Cancer
inferred← citeshttps://doi.org/10.1080/10610278.2010.521841openalex-snapshot
Site-selective assembly between 1,8-diiodoperfluorooctane and 4,7,8,11-tetraazahelicene driven by halogen bonding
inferred← citeshttps://doi.org/10.1080/2314808x.2021.1909208openalex-snapshot
Ball milling: a simple and efficient method for quantitative solvent-free synthesis of new potential bioactive Ni(II) and Co(II) complexes
inferred← citeshttps://doi.org/10.1107/s205322962400233xopenalex-snapshot
Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer
inferred← citeshttps://doi.org/10.1155/2013/362894openalex-snapshot
Bonding, Structure, and Stability of [(Na) n(Phe) m] n+ Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase
inferred← citeshttps://doi.org/10.11648/j.ajbio.20231102.12openalex-snapshot
Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach
inferred← citeshttps://doi.org/10.1186/s13065-018-0451-0openalex-snapshot
Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies
inferred← citeshttps://doi.org/10.1201/b17629-2openalex-snapshot
THE TIME EVOLUTION OF THE HARD AND SOFT ACIDS AND BASES THEORY
inferred← citeshttps://doi.org/10.1246/bcsj.82.187openalex-snapshot
Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments
inferred← citeshttps://doi.org/10.1371/journal.pone.0198476openalex-snapshot
Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties
inferred← citeshttps://doi.org/10.20873/ufv7-7973openalex-snapshot
ESTUDO TEÓRICO DA INTERAÇÃO DA QUITOSANA COM UMA SUPERFÍCIE DE PRATA: UM ESTUDO DF
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1203068/v1openalex-snapshot
Structural Characterization, DFT Geometry Optimization, Cyclic Voltammetry and Biological Assay of (Tellurite-pyridine) Mixed Ligandcomplexesof Cd(II)
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2329229/v1openalex-snapshot
Discovery of potent inhibitors against monkeypox's major structural proteins using high throughput virtual screening, large scale molecular dynamics and DFT calculations
inferred← citeshttps://doi.org/10.21203/rs.3.rs-32468/v1openalex-snapshot
Nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
inferred← citeshttps://doi.org/10.21203/rs.3.rs-5031239/v1openalex-snapshot
Green Chemistry Approach to Ni 2+ , Co 2+ , and Cu 2+ Schiff Base Complexes: Spectroscopic Characterization, Cyclic Voltammetry, Bioactivity Insights and Molecular Docking Investigations
inferred← citeshttps://doi.org/10.2147/aabc.s366111openalex-snapshot
In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies
inferred← citeshttps://doi.org/10.2174/1385272824666200204121044openalex-snapshot
Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review
inferred← citeshttps://doi.org/10.2174/1573409918999220921100030openalex-snapshot
Prophylactic and Therapeutic Potential Zinc Metallodrugs Drug Discovery: Identification of SARS-CoV-2 Replication and Spike/ACE2 Inhibitors
inferred← citeshttps://doi.org/10.25259/ajc_159_2026openalex-snapshot
Integrated experimental and theoretical investigations on Zn(II), Co(II), and Ni(II) chelates: Preparation, structural insights, DFT simulation, and biological assessment
inferred← citeshttps://doi.org/10.25259/ajc_56_2025openalex-snapshot
Sustainable synthesis of bivalent Ni2+, Co2+, and Cu2+ Schiff base complexes via ball milling as a green approach: A study of spectroscopic characterization, cyclic voltammetry, bioactivity, DFT analysis, SAR, drug likeness, and molecular docking
inferred← citeshttps://doi.org/10.3233/jcm-2006-65-601openalex-snapshot
Outer valence orbital response to proton positions in prototropic tautomers of adenine
inferred← citeshttps://doi.org/10.3390/covid2030018openalex-snapshot
New In Silico Insights into the Application of (Hydroxy)Chloroquine with Macrolide Antibiotic Co-Crystals against the SARS-CoV-2 Virus
inferred← citeshttps://doi.org/10.3390/molecules200917493openalex-snapshot
Quantitative Structure–Property Relationship (QSPR) Models for a Local Quantum Descriptor: Investigation of the 4- and 3-Substituted-Cinnamic Acid Esterification
inferred← citeshttps://doi.org/10.3390/molecules24152830openalex-snapshot
An Explanation about the Use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: A Theoretical-Experimental Study
inferred← citeshttps://doi.org/10.3390/molecules29112627openalex-snapshot
Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview
inferred← citeshttps://doi.org/10.4236/ijoc.2021.111001openalex-snapshot
Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study
inferred← citeshttps://doi.org/10.5562/cca2462openalex-snapshot
Simple Method for the Estimation of pKa of Amines
inferred← citeshttps://doi.org/10.5923/j.chemistry.20120205.03openalex-snapshot
Computational Insights into the Role of the Frontiers Orbital in the Chemistry of Tridentate Ligands
inferred← citeshttps://doi.org/10.70675/3ef51d50ze9f6z40c9za8cezb2a5d5a2bc50openalex-snapshot
Molecular design for catalytic activities of helical chiral oligoureas
inferred← citeshttps://doi.org/10.7566/jpsj.86.044801openalex-snapshot
Electronic Structure Rearrangements in Hybrid Ribozyme/Protein Catalysis
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