| 1 | Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraene | 1.9 | 4 | Citations (PDF) |
| 2 | Predicting the Mutagenic Activity of Nitroaromatics Using Conceptual Density Functional Theory Descriptors and Explainable No-Code Machine Learning Approaches | 3.2 | 7 | Citations (PDF) |
| 3 | Explainable no-code OECD-compliant machine learning models to predict the mutagenic activity of polycyclic aromatic hydrocarbons and their radical cation metabolites | 5.6 | 2 | Citations (PDF) |
| 4 | Unveiling an electronic LogP analogue within the conceptual density functional theory framework | 1.8 | 11 | Citations (PDF) |
| 5 | Formulating Reduced Density Gradient Approaches for Noncovalent Interactions | 1.8 | 50 | Citations (PDF) |
| 6 | Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines | 3.2 | 10 | Citations (PDF) |
| 7 | Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction | 1.4 | 0 | Citations (PDF) |
| 8 | Uncovering Triradicaloid Structures in S1 Benzene Photochemistry** | 1.9 | 12 | Citations (PDF) |
| 9 | Elucidating the N−N and C−N Bond‐breaking Mechanism in the Photoinduced Formation of Nitrile Imine | 1.5 | 15 | Citations (PDF) |
| 10 | A simple topology-based model for predicting the activation barriers of reactive processes at 0 K | 2.0 | 10 | Citations (PDF) |
| 11 | Revisiting the bonding evolution theory: a fresh perspective on the ammonia pyramidal inversion and bond dissociations in ethane and borazane | 2.0 | 13 | Citations (PDF) |
| 12 | Mechanistic insights into benzyne formation
via
1,2-di-iodobenzene photolysis | 1.9 | 8 | Citations (PDF) |
| 13 | Machine learning predictive classification models for the carcinogenic activity of activated metabolites derived from aromatic amines and nitroaromatics | 1.9 | 13 | Citations (PDF) |
| 14 | On Electron Pair Rearrangements in Photochemical Reactions: 1,3-Cyclohexadiene Ring Opening | 1.8 | 19 | Citations (PDF) |
| 15 | Unraveling the role of the electron-pair density symmetry in reaction mechanism patterns: the Newman–Kwart rearrangement | 1.9 | 12 | Citations (PDF) |
| 16 | On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels‐Alder Reactions | 1.5 | 15 | Citations (PDF) |
| 17 | Photochemically Induced 1,3‐Butadiene Ring‐Closure from the Topological Analysis of the Electron Localization Function Viewpoint | 1.5 | 12 | Citations (PDF) |
| 18 | Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene? | 1.8 | 32 | Citations (PDF) |
| 19 | A physiologic rise in cytoplasmic calcium ion signal increases pannexin1 channel activity via a C-terminus phosphorylation by CaMKII | 5.2 | 48 | Citations (PDF) |
| 20 | Unraveling the Bonding Nature Along the Photochemically Activated Paterno‐Büchi Reaction Mechanism | 1.5 | 18 | Citations (PDF) |
| 21 | Selective copper determination using a sensor based on a vinylferrocene moiety: A theoretical study | 1.9 | 2 | Citations (PDF) |
| 22 | On the nature of bonding in the photochemical addition of two ethylenes: C–C bond formation in the excited state? | 2.0 | 17 | Citations (PDF) |
| 23 | Synthesis and evaluation of new heteroaryl nitrones with spin trap properties | 4.0 | 8 | Citations (PDF) |
| 24 | Conceptual density functional theory: status, prospects, issues | 1.2 | 451 | Citations (PDF) |
| 25 | A Close Look to the Oxaphosphetane Formation along the Wittig Reaction: A [2+2] Cycloaddition? | 2.3 | 44 | Citations (PDF) |
| 26 | Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes? | 1.8 | 11 | Citations (PDF) |
| 27 | Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework | 1.2 | 9 | Citations (PDF) |
| 28 | Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement | 2.3 | 17 | Citations (PDF) |
| 29 | On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride | 1.9 | 7 | Citations (PDF) |
| 30 | Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX | 1.2 | 9 | Citations (PDF) |
| 31 | New insights from the relation between lattice energy and bond stretching force constant in simple ionic compounds | 2.1 | 21 | Citations (PDF) |
| 32 | Understanding the kinetics of carbon-hydrogen reaction: Insights from reaction mechanisms on zigzag edges for homogeneous and heterogeneous formation of methane | 8.6 | 22 | Citations (PDF) |
| 33 | Kinetics and photophysical behavior of the P,N -Re I complex [ P,N -{(C 6 H 5 ) 2 (C 5 H 4 N)P}Re(CO) 3 ( O -O 3 SCF 3 )]: A directly coordinated (and labile) triflate | 2.1 | 3 | Citations (PDF) |
| 34 | EVALUATION OF THE ANTIOXIDANT ACTIVITY OF THE FLAVONOIDS ISOLATED FROM HELIOTROPIUM SINUATUM RESIN USING ORAC FL, DPPH AND ESR METHODOLOGIES | 0.4 | 0 | Citations (PDF) |
| 35 | Mechanisms for homogeneous and heterogeneous formation of methane during the carbon–hydrogen reaction over zigzag edge sites | 8.6 | 31 | Citations (PDF) |
| 36 | Intrinsic relative nucleophilicity of indoles | 1.2 | 7 | Citations (PDF) |
| 37 | Fluorescence Quenching of a Benzimidazolium–based Probe for Selective Detection of Picric Acid in Aqueous Medium | 1.4 | 25 | Citations (PDF) |
| 38 | Aromaticity in Pericyclic Transition State Structures? A Critical Rationalisation Based on the Topological Analysis of Electron Density | 1.4 | 29 | Citations (PDF) |
| 39 | Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study | 1.2 | 24 | Citations (PDF) |
| 40 | Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2 | 1.1 | 24 | Citations (PDF) |
| 41 | Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory | 1.2 | 25 | Citations (PDF) |
| 42 | Structural and photophysical properties of [(CO)3(phen)Re(μ-Br)Re(phen)(CO)3]+[(CO)3Re(μ-Br)3Re(CO)3]−: Where does its luminescence come from? | 2.1 | 5 | Citations (PDF) |
| 43 | On the intrinsic reactivity index for electrophilicity/nucleophilicity responses | 1.9 | 12 | Citations (PDF) |
| 44 | Understanding the Highly Varying pKaof Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom Framework | 1.8 | 9 | Citations (PDF) |
| 45 | Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center | 4.0 | 10 | Citations (PDF) |
| 46 | A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs | 2.0 | 24 | Citations (PDF) |
| 47 | Dual Emission of a Novel (P,N) ReI Complex: A Computational and Experimental Study on [P,N-{(C6H5)2(C5H4N)P}Re(CO)3Br] | 1.8 | 22 | Citations (PDF) |
| 48 | Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene | 1.9 | 5 | Citations (PDF) |
| 49 | Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory | 2.0 | 17 | Citations (PDF) |
| 50 | On the nature of Parr functions to predict the most reactive sites along organic polar reactions | 2.0 | 142 | Citations (PDF) |
| 51 | Intrinsic Relative Scales of Electrophilicity and Nucleophilicity | 1.8 | 27 | Citations (PDF) |
| 52 | Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones | 1.9 | 7 | Citations (PDF) |
| 53 | Global and local chemical reactivities of mutagen X and simple derivatives | 1.9 | 7 | Citations (PDF) |
| 54 | Isoelectronic and isolobal O, CH2, CH3+and BH3as electron pairs; similarities between molecular and solid-state chemistry | 1.0 | 8 | Citations (PDF) |
| 55 | Isoelectronic and isolobal O, CH2, CH3+and BH3as electron pairs; similarities between molecular and solid-state chemistry | 0.3 | 0 | Citations (PDF) |
| 56 | Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical | 2.0 | 5 | Citations (PDF) |
| 57 | Global and local reactivity of N-heterocyclic carbenes with boron and phosphorus atoms: An analysis based on spin polarized density functional framework | 1.2 | 7 | Citations (PDF) |
| 58 | Understanding the mechanism of non-polar Diels–Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms | 1.8 | 100 | Citations (PDF) |
| 59 | An Analysis of the Regioselectivity of 1,3‐Dipolar Cycloaddition Reactions of Benzonitrile N‐Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices | 1.7 | 81 | Citations (PDF) |
| 60 | Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity | 1.2 | 40 | Citations (PDF) |
| 61 | A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions | 1.2 | 230 | Citations (PDF) |
| 62 | A comparison between theoretical and experimental models of electrophilicity and nucleophilicity | 1.2 | 68 | Citations (PDF) |
| 63 | A Combined Experimental and Theoretical Study of the Polar [3 + 2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines | 2.3 | 63 | Citations (PDF) |
| 64 | A further exploration of a nucleophilicity index based on the gas-phase ionization potentials | 1.2 | 451 | Citations (PDF) |
| 65 | Universal mathematical identities in density functional theory: Results from three different spin-resolved representations | 2.2 | 77 | Citations (PDF) |
| 66 | An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels−Alder Reactions. A Density Functional Theory Study | 1.8 | 103 | Citations (PDF) |
| 67 | Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study | 2.3 | 1,036 | Citations (PDF) |
| 68 | Dual descriptors within the framework of spin-polarized density functional theory | 2.2 | 65 | Citations (PDF) |
| 69 | Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness | 2.2 | 34 | Citations (PDF) |
| 70 | Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals | 2.3 | 38 | Citations (PDF) |
| 71 | A theoretical scale for pericyclic and pseudopericyclic reactions | 2.0 | 30 | Citations (PDF) |
| 72 | Global and local reactivity of simple substituted nitrenes and phosphinidenes within the spin-polarized density functional theory framework | 2.0 | 11 | Citations (PDF) |
| 73 | Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory | 1.2 | 18 | Citations (PDF) |
| 74 | Borazine: to be or not to be aromatic | 1.4 | 189 | Citations (PDF) |
| 75 | Electrophilicity and spin polarization of simple substituted silylenes | 2.0 | 29 | Citations (PDF) |
| 76 | Philicity indices within the spin-polarized density-functional theory framework | 2.2 | 38 | Citations (PDF) |
| 77 | Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory | 2.2 | 90 | Citations (PDF) |
| 78 | Empirical Energy−Density Relationships Applied to the Analysis of the Basicity of Strong Organic Superbases | 1.8 | 17 | Citations (PDF) |
| 79 | Condensation of the highest occupied molecular orbital within the electron localization function domains | 1.2 | 14 | Citations (PDF) |
| 80 | Hardness and softness reactivity kernels within the spin-polarized density-functional theory | 2.2 | 41 | Citations (PDF) |
| 81 | Nature of Bonding in the Cyclization Reactions of (2-Ethynylphenyl)triazene and 2-Ethynylstyrene | 1.8 | 23 | Citations (PDF) |
| 82 | Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory | 2.2 | 29 | Citations (PDF) |
| 83 | Comparison among Four Different Ways to Condense the Fukui Function | 1.8 | 78 | Citations (PDF) |
| 84 | Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y | 2.0 | 12 | Citations (PDF) |
| 85 | Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues | 1.8 | 38 | Citations (PDF) |
| 86 | Condensation of Frontier Molecular Orbital Fukui Functions | 1.8 | 189 | Citations (PDF) |
| 87 | Electron probability distribution in AIM and ELF basins | 2.3 | 64 | Citations (PDF) |
| 88 | Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 2-Elimination of ethyl picolinate and ethyl 1-methylpipecolinate | 1.4 | 13 | Citations (PDF) |
| 89 | Variation of the Electrophilicity Index along the Reaction Path | 1.8 | 318 | Citations (PDF) |
| 90 | The nature of bonding in pericyclic and pseudopericyclic transition states: Thermal chelotropic decarbonylations | 2.2 | 38 | Citations (PDF) |
| 91 | A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS | 0.4 | 3 | Citations (PDF) |
| 92 | Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites | 2.2 | 19 | Citations (PDF) |
| 93 | Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid Derivatives | 1.8 | 18 | Citations (PDF) |
| 94 | The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function | 1.8 | 22 | Citations (PDF) |
| 95 | Theoretical Study of the Thermolysis Reaction of Ethyl β-Hydroxycarboxylates in the Gas Phase | 1.8 | 12 | Citations (PDF) |
| 96 | The Markovnikov Regioselectivity Rule in the Light of Site Activation Models | 1.8 | 36 | Citations (PDF) |
| 97 | A Density Functional Study of the Claisen Rearrangement of Allyl Aryl Ether, Allyl Arylamine, Allyl Aryl Thio Ether, and a Series of Meta-Substituted Molecules through Reactivity and Selectivity Profiles | 1.8 | 42 | Citations (PDF) |
| 98 | Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 1-The elimination ofN,N-dimethylglycine ethyl ester and ethyl 1-piperidineacetate | 1.4 | 12 | Citations (PDF) |
| 99 | Scrutiny of the HSAB Principle in Some Representative Acid−Base Reactions | 1.8 | 38 | Citations (PDF) |
| 100 | Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene | 2.2 | 25 | Citations (PDF) |
| 101 | Higher order derivatives for nuclear indexes in the framework of density functional theory | 2.2 | 13 | Citations (PDF) |
| 102 | Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory | 2.2 | 37 | Citations (PDF) |
| 103 | Chemical bonding and reactivity: a local thermodynamic viewpoint | 2.0 | 55 | Citations (PDF) |
| 104 | Efficient utilization of tetrabutylammonium bifluoride in halofluorination reactions | 2.3 | 48 | Citations (PDF) |
| 105 | Topology Meets Reactivity: Rationalizing Electron Rearrangements in Cycloadditions Through Thom’s Polynomials and Bonding Evolution Theory | 2.7 | 2 | Citations (PDF) |
| 106 | Substituent-controlled photocyclization pathways of 3
H
-azepines: insights from TD-DFT and bonding evolution theory | 1.9 | 1 | Citations (PDF) |
| 107 | On the second-order functional structure of the chemical potential in conceptual density functional theory | 2.2 | 1 | Citations (PDF) |
| 108 | Influence of multicenter bonds on anisotropy and auxeticity in
Be
2
C
,
Be
5
C
| 2.4 | 0 | Citations (PDF) |
| 109 | Can electrophilicity and β-carbon electronic structure predict the mutagenicity of α,β-unsaturated acids? | 2.2 | 0 | Citations (PDF) |
| 110 | Electronically Asynchronous Aryl Transfer in Carbonate-Assisted Suzuki-Miyaura Transmetalation Revealed by Electron Localization Function Topology | 1.7 | 0 | Citations (PDF) |
| 111 | Explainable QSAR models of 5-HT1A receptor ligands using conceptual DFT descriptors and no-code machine learning tools | 1.9 | 0 | Citations (PDF) |
