On the public citation graph
Characterization of Elementary Chemical Processes by Catastrophe Theory
0 signed · 460 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.199201871openalex-snapshot
Electron Localization in Solid‐State Structures of the Elements: the Diamond Structure
inferredcites →https://doi.org/10.1002/qua.560410403openalex-snapshot
A global characterization and similarity analysis of two‐dimensional potential energy surfaces
inferredcites →https://doi.org/10.1002/qua.560420308openalex-snapshot
Shape similarity and shape stability along reaction paths: The case of the PPO → OPP isomerization
inferredcites →https://doi.org/10.1007/978-1-4615-8867-2openalex-snapshot
Dynamics of Molecular Collisions
inferredcites →https://doi.org/10.1007/bf01114847openalex-snapshot
Three properties of relative shape envelopes of molecular electron density contours
inferredcites →https://doi.org/10.1007/bfb0068967openalex-snapshot
A Geometrical Study of the Elementary Catastrophes
inferredcites →https://doi.org/10.1016/0009-2614(86)80568-1openalex-snapshot
Some observations on the computed forms of the bond rupture surfaces in H2, CH4 and C2H6
inferredcites →https://doi.org/10.1016/0166-1280(88)80040-xopenalex-snapshot
Potential energy hypersurfaces
inferredcites →https://doi.org/10.1016/b978-0-12-262350-9.x5001-4openalex-snapshot
Theory of Unimolecular Reactions
inferredcites →https://doi.org/10.1021/j100139a012openalex-snapshot
The nature of the covalent bond: the existence and origin of nonnuclear attractors
inferredcites →https://doi.org/10.1021/j100377a015openalex-snapshot
Nonnuclear attractors in the lithium dimeric molecule
inferredcites →https://doi.org/10.1021/ja01495a083openalex-snapshot
Theory of Unimolecular Reactions.
inferredcites →https://doi.org/10.1038/371683a0openalex-snapshot
Classification of chemical bonds based on topological analysis of electron localization functions
inferredcites →https://doi.org/10.1063/1.1668710openalex-snapshot
Monte Carlo Calculations. VI. A Re-evaluation of the RRKM Theory of Unimolecular Reaction Rates
inferredcites →https://doi.org/10.1063/1.458517openalex-snapshot
A simple measure of electron localization in atomic and molecular systems
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1103/physreva.21.1openalex-snapshot
Structural homeomorphism between the electronic charge density and the nuclear potential of a molecular system
inferredcites →https://doi.org/10.1139/v96-122openalex-snapshot
Topological analysis of the electron localization function applied to delocalized bonds
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4690931openalex-extracted
A Molecular Electron Density Theory Study of Hydrogen Bond Catalysed Polar Diels–Alder Reactions of a , B -Unsaturated Carbonyl Compounds
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990715)20:9<897::aid-jcc1>3.0.co;2-4openalex-snapshot
Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19991115)20:14<1517::aid-jcc4>3.0.co;2-#openalex-snapshot
Topological analysis of electron density in depleted homopolar chemical bonds
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-yopenalex-snapshot
Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF)
inferred← citeshttps://doi.org/10.1002/9781394217656.ch16openalex-snapshot
On the Nature of Catastrophe Unfoldings Along the Diels–Alder Cycloaddition Pathway
inferred← citeshttps://doi.org/10.1002/9783527621965.ch15openalex-snapshot
Two State Reactivity Paradigm in Catalysis. The Example of XH (X = O, N, C) and CC Bonds Activation Mediated by Transition Metal Compounds
inferred← citeshttps://doi.org/10.1002/9783527664696.ch10openalex-snapshot
The ELF Perspective of chemical bonding
inferred← citeshttps://doi.org/10.1002/9783527829941.ch24openalex-snapshot
Application of Reactivity Indices in the Study of Polar D iels– A lder Reactions
inferred← citeshttps://doi.org/10.1002/ange.202101403openalex-snapshot
Neither too Classic nor too Exotic: One‐Electron Na⋅B Bond in NaBH3− Cluster
inferred← citeshttps://doi.org/10.1002/ange.202102967openalex-snapshot
Highs and Lows of Bond Lengths: Is There Any Limit?
inferred← citeshttps://doi.org/10.1002/ange.202312078openalex-snapshot
When Is a Bond Broken? The Polarizability Perspective.
inferred← citeshttps://doi.org/10.1002/anie.202101403openalex-snapshot
Neither too Classic nor too Exotic: One‐Electron Na⋅B Bond in NaBH3− Cluster
inferred← citeshttps://doi.org/10.1002/anie.202102967openalex-snapshot
Highs and Lows of Bond Lengths: Is There Any Limit?
inferred← citeshttps://doi.org/10.1002/anie.202312078openalex-snapshot
When Is a Bond Broken? The Polarizability Perspective.
inferred← citeshttps://doi.org/10.1002/chem.200400161openalex-snapshot
Understanding the Molecular Mechanism of the 1,3‐Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory
inferred← citeshttps://doi.org/10.1002/chem.200500498openalex-snapshot
Molecular Design of Neutral Intramolecular Complexes Bearing Two Silicon Atoms Anchored by a Carbonyl Oxygen Atom: N,N′‐Bis(silylmethyl)propylene Ureas
inferred← citeshttps://doi.org/10.1002/chem.200601250openalex-snapshot
Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study
inferred← citeshttps://doi.org/10.1002/chem.201700992openalex-snapshot
Mapping the Trajectory of Nucleophilic Substitution at Silicon Using a peri‐Substituted Acenaphthyl Scaffold
inferred← citeshttps://doi.org/10.1002/cphc.202100221openalex-snapshot
Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory
inferred← citeshttps://doi.org/10.1002/cphc.202100594openalex-snapshot
Unraveling the Bonding Nature Along the Photochemically Activated Paterno‐Büchi Reaction Mechanism
inferred← citeshttps://doi.org/10.1002/cphc.202200217openalex-snapshot
Photochemically Induced 1,3‐Butadiene Ring‐Closure from the Topological Analysis of the Electron Localization Function Viewpoint
inferred← citeshttps://doi.org/10.1002/cphc.202200343openalex-snapshot
On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels‐Alder Reactions
inferred← citeshttps://doi.org/10.1002/cphc.202200867openalex-snapshot
Elucidating the N−N and C−N Bond‐breaking Mechanism in the Photoinduced Formation of Nitrile Imine
inferred← citeshttps://doi.org/10.1002/cphc.202400896openalex-snapshot
Unveiling the Reaction Mechanism of Diels‐Alder Cycloadditions between 2,5‐Dimethylfuran and Ethylene Derivatives Using Topological Tools
inferred← citeshttps://doi.org/10.1002/cphc.202401106openalex-snapshot
Unveiling Intramolecular [3+2] Cycloaddition Reactions Leading to Functionalized Heterocycles in the Light of Molecular Electron Density Theory
inferred← citeshttps://doi.org/10.1002/cptc.202200263openalex-snapshot
Uncovering Triradicaloid Structures in S1 Benzene Photochemistry**
inferred← citeshttps://doi.org/10.1002/ejoc.201701350openalex-snapshot
The Mysticism of Pericyclic Reactions: A Contemporary Rationalisation of Organic Reactivity Based on Electron Density Analysis
inferred← citeshttps://doi.org/10.1002/ejoc.201800916openalex-snapshot
Unravelling the Mysteries of the [3+2] Cycloaddition Reactions
inferred← citeshttps://doi.org/10.1002/ejoc.201801763openalex-snapshot
Aziridination of Aromatic Aldimines Through Stabilized Ammonium Ylides: A Molecular Electron Density Theory Study
inferred← citeshttps://doi.org/10.1002/ejoc.202101417openalex-snapshot
A Molecular Electron Density Theory Study of the Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Nitrones with Nucleophilic Ethylenes
inferred← citeshttps://doi.org/10.1002/hc.20325openalex-snapshot
What can we learn from two‐center three‐electron bonding with the topological analysis of ELF?
inferred← citeshttps://doi.org/10.1002/jcc.10203openalex-snapshot
An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY
inferred← citeshttps://doi.org/10.1002/jcc.10250openalex-snapshot
An algorithm to delineate and integrate topological basins in a three‐dimensional quantum mechanical density function
inferred← citeshttps://doi.org/10.1002/jcc.1125openalex-snapshot
Localization function study of excitation processes in a set of small isoelectronic molecules
inferred← citeshttps://doi.org/10.1002/jcc.20269openalex-snapshot
Energetic and topological analyses of the oxidation reaction between Mon (n = 1, 2) and N2O
inferred← citeshttps://doi.org/10.1002/jcc.20272openalex-snapshot
A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5‐hexadiene and its cyano derivatives
inferred← citeshttps://doi.org/10.1002/jcc.21731openalex-snapshot
Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO
inferred← citeshttps://doi.org/10.1002/jcc.22898openalex-snapshot
Nature of the ring‐closure process along the rearrangement of octa‐1,3,5,7‐tetraene to cycloocta‐1,3,5‐triene from the perspective of the electron localization function and catastrophe theory
inferred← citeshttps://doi.org/10.1002/jcc.23085openalex-snapshot
Electronic fluxes during diels‐alder reactions involving 1,2‐benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
inferred← citeshttps://doi.org/10.1002/jcc.23345openalex-snapshot
Activation of C–H bond in methane by Pd atom from the bonding evolution theory perspective
inferred← citeshttps://doi.org/10.1002/jcc.23662openalex-snapshot
Evolution of chemical bonding and electron density rearrangements during D 3h → D 3d reaction in monolayered TiS 2 : A QTAIM and ELF study
inferred← citeshttps://doi.org/10.1002/jcc.24421openalex-snapshot
Topological analysis of the electron delocalization range
inferred← citeshttps://doi.org/10.1002/jcc.26532openalex-snapshot
Understanding the molecular mechanism of γ‐elimination of nitrous acid in the framework of the molecular electron density theory
inferred← citeshttps://doi.org/10.1002/jcc.26853openalex-snapshot
Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2‐oxo‐2‐( 4‐oxo‐4H ‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle and ethylenediamine using bond evolution theory
inferred← citeshttps://doi.org/10.1002/jcc.26885openalex-snapshot
Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study
inferred← citeshttps://doi.org/10.1002/jcc.70092openalex-snapshot
Docking Survey, ADME , Toxicological Insights, and Mechanistic Exploration of the Diels–Alder Reaction Between Hexachlorocyclopentadiene and Dichloroethylene
inferred← citeshttps://doi.org/10.1002/jcc.70146openalex-snapshot
A 30‐Year Journey Towards an Accelerated Scheme for Visualizing ELF Basins in Molecules
inferred← citeshttps://doi.org/10.1002/jcc.70164openalex-snapshot
Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivatives
inferred← citeshttps://doi.org/10.1002/jcc.70184openalex-snapshot
Population Analysis From Variational Chemical Partition of Molecular Position Space
inferred← citeshttps://doi.org/10.1002/jhet.70064openalex-snapshot
Mechanistic Study of N‐t‐Butyl Nitrone and Nitroethene (3 + 2) Cycloaddition: A Combined DFT , Docking, and ADMET Approach
inferred← citeshttps://doi.org/10.1002/kin.10004openalex-snapshot
A quantum Monte Carlo study of energy differences in C4H3and C4H5isomers*
inferred← citeshttps://doi.org/10.1002/poc.3938openalex-snapshot
A molecular electron density theory study of the Lewis acid–catalyzed decomposition reaction of nitroethyl benzoate using aluminum derivatives
inferred← citeshttps://doi.org/10.1002/poc.4100openalex-snapshot
Unveiling the high reactivity of strained dibenzocyclooctyne in [3 + 2] cycloaddition reactions with diazoalkanes through the molecular electron density theory
inferred← citeshttps://doi.org/10.1002/poc.70028openalex-snapshot
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity
inferred← citeshttps://doi.org/10.1002/poc.70065openalex-snapshot
Shedding Light on the Reaction Mechanism of the Catalytic Aza‐Wittig Reaction of 2‐Methylbenzoxazole: A Bonding Evolution Theory Analysis
inferred← citeshttps://doi.org/10.1002/qua.10483openalex-snapshot
Functional groups expressed as graphs extracted from the Laplacian of the electron density
inferred← citeshttps://doi.org/10.1002/qua.21711openalex-snapshot
What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?
inferred← citeshttps://doi.org/10.1002/qua.22215openalex-snapshot
Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
inferred← citeshttps://doi.org/10.1002/qua.22383openalex-snapshot
Quantum chemical topology: The electronic structure of the alkaline nitrites MONO (M = Li, Na, K) studied by means of topological analysis of the electron localization function
inferred← citeshttps://doi.org/10.1002/qua.22532openalex-snapshot
A mechanism of the 1,3‐dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: The electron localization function study on evolution of the chemical bonds
inferred← citeshttps://doi.org/10.1002/qua.23030openalex-snapshot
Isatin‐Schiff base copper(II) complexes—A DFT study of the metal‐ligand bonding situation
inferred← citeshttps://doi.org/10.1002/qua.24354openalex-snapshot
Understanding the electronic reorganization in the thermal isomerization reaction of trans‐3,4‐dimethylcyclobutene. Origins of outward Pseudodiradical {2n + 2π} torquoselectivity
inferred← citeshttps://doi.org/10.1002/qua.24665openalex-snapshot
Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
inferred← citeshttps://doi.org/10.1002/qua.25451openalex-snapshot
Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study
inferred← citeshttps://doi.org/10.1002/qua.25985openalex-snapshot
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
inferred← citeshttps://doi.org/10.1002/qua.26440openalex-snapshot
Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1002/qua.26503openalex-snapshot
A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline ‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines
inferred← citeshttps://doi.org/10.1002/qua.26892openalex-snapshot
A bonding evolution theory study of the reaction between methylidyne radical, CH ( X2Π ), and cyclopentadiene, C5H6
inferred← citeshttps://doi.org/10.1002/slct.201601384openalex-snapshot
Aromaticity in Pericyclic Transition State Structures? A Critical Rationalisation Based on the Topological Analysis of Electron Density
inferred← citeshttps://doi.org/10.1002/slct.201700828openalex-snapshot
Absent Diamond‐to‐ β ‐ Sn Phase Transition for Carbon: Quantum Chemical Topology Approach
inferred← citeshttps://doi.org/10.1002/slct.201702136openalex-snapshot
Understanding the Intramolecular Diels‐Alder Reactions of N‐Substituted N‐Allyl‐Furfurylamines: An MEDT Study
inferred← citeshttps://doi.org/10.1002/slct.201702588openalex-snapshot
Experimental and Theoretical MEDT Study of the Thermal [3+2] Cycloaddition Reactions of Aryl Azides with Alkyne Derivatives
inferred← citeshttps://doi.org/10.1002/slct.202004495openalex-snapshot
A Theoretical Study on the Degenerate Cope Rearrangement of Hypostrophene Using the RRKM Theory and Topological Approaches
inferred← citeshttps://doi.org/10.1002/slct.202100978openalex-snapshot
Unveiling the Chemo‐ and Regioselectivity of the [3+2] Cycloaddition Reaction between 4‐Chlorobenzonitrile Oxide and β‐Aminocinnamonitrile with a MEDT Perspective**
inferred← citeshttps://doi.org/10.1002/slct.202102942openalex-snapshot
Unveiling the Substituent Effects in the Stereochemistry of [3+2] Cycloaddition Reactions of Aryl‐ and Alkyldiazomethylphosphonates with Norbornadiene within a MEDT Perspective
inferred← citeshttps://doi.org/10.1002/slct.202202169openalex-snapshot
Understanding the Kinetics and Topological Events Within the Thione‐to‐Thiol Rearrangement of Xanthates
inferred← citeshttps://doi.org/10.1002/zaac.202000038openalex-snapshot
The Activation Strain Model in the Light of Real Space Energy Partitions
inferred← citeshttps://doi.org/10.1007/0-306-47667-3_6openalex-snapshot
Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces
inferred← citeshttps://doi.org/10.1007/430_2015_185openalex-snapshot
The Relevance of the ELF Topological Approach to the Lewis, Kossel, and Langmuir Bond Model
inferred← citeshttps://doi.org/10.1007/978-3-030-53088-4_2openalex-snapshot
Waves, Caustics, and Catastrophes
inferred← citeshttps://doi.org/10.1007/978-3-030-53088-4_4openalex-snapshot
Elementary Optical Catastrophes and Caustic-Based Photonic Structures
inferred← citeshttps://doi.org/10.1007/978-3-319-29022-5_1openalex-snapshot
Topological Approaches of the Bonding in Conceptual Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-319-29022-5_10openalex-snapshot
Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity
inferred← citeshttps://doi.org/10.1007/978-3-319-29022-5_19openalex-snapshot
Diversity of the Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in the Light of Topological Analysis of Electron Localisation Function (ELF)
inferred← citeshttps://doi.org/10.1007/978-90-481-3836-4_18openalex-snapshot
Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach
inferred← citeshttps://doi.org/10.1007/978-94-010-0191-5_11openalex-snapshot
What can Tell Topological Approaches on the Bonding in Transition Metal Compounds
inferred← citeshttps://doi.org/10.1007/b135617openalex-snapshot
Quantum Chemical Topology: on Bonds and Potentials
inferred← citeshttps://doi.org/10.1007/s00214-005-0017-9openalex-snapshot
Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase
inferred← citeshttps://doi.org/10.1007/s00214-008-0427-6openalex-snapshot
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
inferred← citeshttps://doi.org/10.1007/s00214-010-0828-1openalex-snapshot
Electron delocalization and bond formation under the ELF framework
inferred← citeshttps://doi.org/10.1007/s00214-016-1909-6openalex-snapshot
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study
inferred← citeshttps://doi.org/10.1007/s00214-016-2022-6openalex-snapshot
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory
inferred← citeshttps://doi.org/10.1007/s00214-017-2082-2openalex-snapshot
Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study
inferred← citeshttps://doi.org/10.1007/s00214-017-2133-8openalex-snapshot
A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene
inferred← citeshttps://doi.org/10.1007/s00214-017-2146-3openalex-snapshot
About Lewis’s heritage: chemical interpretations and quantum chemistry
inferred← citeshttps://doi.org/10.1007/s00214-017-2159-yopenalex-snapshot
Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study
inferred← citeshttps://doi.org/10.1007/s00214-017-2161-4openalex-snapshot
Understanding the mechanism of the decomposition reaction of nitroethyl benzoate through the Molecular Electron Density Theory
inferred← citeshttps://doi.org/10.1007/s00214-018-2384-zopenalex-snapshot
Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX
inferred← citeshttps://doi.org/10.1007/s00214-019-2440-3openalex-snapshot
Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework
inferred← citeshttps://doi.org/10.1007/s00214-019-2467-5openalex-snapshot
Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines
inferred← citeshttps://doi.org/10.1007/s00214-020-02627-7openalex-snapshot
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles
inferred← citeshttps://doi.org/10.1007/s00214-020-02662-4openalex-snapshot
Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane
inferred← citeshttps://doi.org/10.1007/s00214-020-02709-6openalex-snapshot
Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study
inferred← citeshttps://doi.org/10.1007/s00214-021-02811-3openalex-snapshot
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s00214-023-02972-3openalex-snapshot
Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s00214-023-03068-8openalex-snapshot
Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory
inferred← citeshttps://doi.org/10.1007/s00214-026-03304-xopenalex-snapshot
Mechanistic insights into furan-based Diels–Alder cycloadditions: an ELF, BET, NCI, AIM, and MEDT study
inferred← citeshttps://doi.org/10.1007/s00706-025-03300-0openalex-snapshot
Mechanistic study of N-t-butyl nitrone and cyanoacetylene [3 + 2] cycloaddition: a combined DFT, docking, and ADMET approach
inferred← citeshttps://doi.org/10.1007/s00894-018-3841-2openalex-snapshot
On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride
inferred← citeshttps://doi.org/10.1007/s00894-020-04374-9openalex-snapshot
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods
inferred← citeshttps://doi.org/10.1007/s00894-024-06229-zopenalex-snapshot
Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraene
inferred← citeshttps://doi.org/10.1007/s00894-026-06871-9openalex-snapshot
Tuning Cyclopentadiene Isomerization by Substituent Effects
inferred← citeshttps://doi.org/10.1007/s10593-023-03172-4openalex-snapshot
[2+1] Cycloaddition reaction of α-atlantone with m-CPBA in the light of experimental and MEDT quantum-chemical study
inferred← citeshttps://doi.org/10.1007/s10593-023-03174-2openalex-snapshot
Exploring the factors controlling the mechanism and the high stereoselectivity of the polar [3+2] cycloaddition reaction of the N,N'-cyclic azomethine imine with 3-nitro-2-phenyl-2H-chromene. A molecular electron density theory study
inferred← citeshttps://doi.org/10.1007/s10593-023-03176-0openalex-snapshot
Unveiling the exclusive stereo and site selectivity in [3+2] cycloaddition reactions of a tricyclic strained alkene with nitrile oxides from the molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s10593-025-03424-5openalex-snapshot
Computational mechanistic study of the Diels–Alder reaction between the N-substituted exocyclic oxazolidin-2-one diene and symmetric bis-chalcone
inferred← citeshttps://doi.org/10.1007/s10593-025-03430-7openalex-snapshot
Synthesis of heterocycles via cycloaddition reactions with the participation of cyano-substituted nitroalkenes (microreview)
inferred← citeshttps://doi.org/10.1007/s11144-025-02857-5openalex-snapshot
Computational investigation of the cycloaddition reaction mechanism of 2,4,6-trimethyl-3,5-dichlorobenzonitrile N-oxide with arylacetylenes: insights from density functional theory and molecular docking
inferred← citeshttps://doi.org/10.1007/s11144-025-02889-xopenalex-snapshot
The role of Lewis acid catalysts in [4+2] cycloaddition of 3-alkyl-2-vinylindoles with β,γ-unsaturated α-ketoesters: absorption, distribution, metabolism, excretion, and toxicity study and molecular docking against SARS-CoV-2 and HIV-1
inferred← citeshttps://doi.org/10.1007/s11164-016-2716-3openalex-snapshot
Understanding the kinetics and mechanism of thermal cheletropic elimination of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide using RRKM and ELF theories
inferred← citeshttps://doi.org/10.1007/s11224-017-0991-2openalex-snapshot
Mechanism study on the copper-free click reaction of a coumarin-conjugated cyclooctyne
inferred← citeshttps://doi.org/10.1007/s11224-017-1024-xopenalex-snapshot
Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective
inferred← citeshttps://doi.org/10.1007/s11224-019-01407-9openalex-snapshot
Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond
inferred← citeshttps://doi.org/10.1007/s11224-020-01569-xopenalex-snapshot
Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s11224-021-01870-3openalex-snapshot
Unveiling the synthesis of spirocyclic, tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s11224-023-02175-3openalex-snapshot
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s11224-023-02193-1openalex-snapshot
Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1007/s11224-023-02270-5openalex-snapshot
A molecular electron density theory study to understand intramolecular [3 + 2] cycloaddition reactions of azides and diazoalkanes
inferred← citeshttps://doi.org/10.1007/s11224-025-02455-0openalex-snapshot
Mechanistic study of nitrone and maleimide [3 + 2] cycloaddition: a combined DFT, BET study, docking, and ADMET approach from the MEDT perspective
inferred← citeshttps://doi.org/10.1007/s11224-025-02520-8openalex-snapshot
Mechanistic study of the [2 + 2] cycloaddition of ethylene with ketene derivatives via MEDT
inferred← citeshttps://doi.org/10.1007/s11224-025-02698-xopenalex-snapshot
Mechanistic insights into (3 + 2) cycloaddition of glutaraldehyde-N-Aryl nitrone with cinnamaldehyde: Electron density, docking, and molecular dynamics analysis
inferred← citeshttps://doi.org/10.1007/s11224-026-02800-xopenalex-snapshot
Theoretical insights into the mechanism of Lewis acid-catalysed Diels-Alder reaction between hydroxy-ester dienophile and isoprene: origin of regio- and stereoselectivity
inferred← citeshttps://doi.org/10.1007/s42250-026-01830-6openalex-snapshot
Investigating Diels–Alder Reactions of Disubstituted Furans with Ethylene via Density Functional Theory: Uncatalyzed and Lewis Acid-catalyzed Pathways
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00907-4openalex-snapshot
Electron Density Analysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-802508-6.00009-0openalex-snapshot
Diels-Alderase Catalyzing the Cyclization Step in the Biosynthesis of Spinosyn A
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00062-3openalex-snapshot
Topological analysis of Electron Localization Function (ELF) as a Tool for Understanding Electronic Structure
inferred← citeshttps://doi.org/10.1016/b978-0-32-390257-1.00023-1openalex-snapshot
New insights from a bonding evolution theory based on the topological analysis of the electron localization function
inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00016-5openalex-snapshot
Structural and bond evolutions during a chemical reaction
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00029-6openalex-snapshot
Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path
inferred← citeshttps://doi.org/10.1016/j.aop.2019.168050openalex-snapshot
Arnold’s potentials and quantum catastrophes
inferred← citeshttps://doi.org/10.1016/j.aop.2022.168896openalex-snapshot
Arnold’s potentials and quantum catastrophes II
inferred← citeshttps://doi.org/10.1016/j.ccr.2008.10.003openalex-snapshot
The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints
inferred← citeshttps://doi.org/10.1016/j.ccr.2015.07.018openalex-snapshot
On the nature of the dative bond: Coordination to metals and beyond. The carbon case
inferred← citeshttps://doi.org/10.1016/j.ccr.2017.04.009openalex-snapshot
Topological analysis of the metal-metal bond: A tutorial review
inferred← citeshttps://doi.org/10.1016/j.chaos.2022.112078openalex-snapshot
Five decades of catastrophe theory research: Geographical atlas, knowledge structure and historical roots
inferred← citeshttps://doi.org/10.1016/j.chemphys.2004.08.010openalex-snapshot
Topological analysis of the electron density and of the electron localization function of pyrene and its radicals
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.04.002openalex-snapshot
An ELF and AIM study of NO2 and N2O4
inferred← citeshttps://doi.org/10.1016/j.chemphys.2014.02.003openalex-snapshot
Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2016.11.005openalex-snapshot
Kinetic and mechanistic study on the pyrolysis of 1,3-dihydroisothianaphthene-2,2-dioxide toward benzocyclobutene using RRKM and BET theories
inferred← citeshttps://doi.org/10.1016/j.chemphys.2017.01.009openalex-snapshot
Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.07.043openalex-snapshot
Ionic interactions: Comparative topological approach
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.010openalex-snapshot
Chemical structure and reactivity by means of quantum chemical topology analysis
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.03.019openalex-snapshot
Understanding the kinetics and molecular mechanism of the Curtius rearrangement of 3-oxocyclobutane-1-carbonyl azide
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113585openalex-snapshot
Kinetics and molecular mechanism of the Schonberg rearrangement
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114393openalex-snapshot
Unveiling the mechanism, regiochemistry and substituent effects of the [3 + 2] cycloaddition reactions of C, N-diaryl nitrile imine to ethylene derivatives from the molecular electron density theory perspective
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114539openalex-snapshot
Computational insights into the reaction mechanism of the synthesis of quinazoline derivatives via the cyclocondensation reaction between methyl 2-amino-4-(2-diethylaminoethoxy)-5-methoxybenzoate and formamide
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114619openalex-snapshot
Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115601openalex-snapshot
Mechanistic and Regioselective insights into thermal and ruthenium (II)-catalyzed (3 + 2) cycloadditions of nitrile N-oxide with internal thioalkyne: a combined on Isoxazole derivatives, molecular docking, ADMET approach, MD and PASS simulations from the MEDT perspective
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.02.088openalex-snapshot
Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.06.106openalex-snapshot
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.02.102openalex-snapshot
An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.06.049openalex-snapshot
Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2H + NH3) – The electron localization function study
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.02.029openalex-snapshot
Electron–electron interactions between ELF basins
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.06.051openalex-snapshot
The protocovalent N O bond: Quantum chemical topology (QCT of ELF and ELI-D) study on the bonding in the nitrous acid H O N O and its relevancy to the experiment
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.05.054openalex-snapshot
Protocovalent N–O bonding in methyl nitrite (CH3ONO) and ethyl nitrite (C2H5ONO). Topological analysis of the electron localization function (ELF) and electron localizability indicator (ELI-D) functions
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.12.035openalex-snapshot
Topological (ELF and ρ) study of the unusually long N–O bond in (CF3)2NO–NO
inferred← citeshttps://doi.org/10.1016/j.envres.2025.122747openalex-snapshot
Risk prediction and driver tracking based on watershed resilience dynamics: A case study in Dahei River Basin, China
inferred← citeshttps://doi.org/10.1016/j.gca.2005.03.015openalex-snapshot
Palladium(II) chloride complexation: Spectrophotometric investigation in aqueous solutions from 5 to 125°C and theoretical insight into Pd-Cl and Pd-OH2 interactions
inferred← citeshttps://doi.org/10.1016/j.ica.2014.05.003openalex-snapshot
Thermochromic behavior and phase transition of new octanuclear polyiodobismuth(III)ate
inferred← citeshttps://doi.org/10.1016/j.ijms.2005.03.002openalex-snapshot
Mass spectral and theoretical characterisation of non-symmetric Mo(V) dithiolene complexes
inferred← citeshttps://doi.org/10.1016/j.jclepro.2020.122086openalex-snapshot
Clean and molecularly programmable protocol for preparation of bis-heterobiarylic systems via a domino pseudocyclic reaction as a valuable alternative for TM-catalyzed cross-couplings
inferred← citeshttps://doi.org/10.1016/j.jclepro.2021.126079openalex-snapshot
Green synthesis of nitrocyclopropane-type precursors of inhibitors for the maturation of fruits and vegetables via domino reactions of diazoalkanes with 2-nitroprop-1-ene
inferred← citeshttps://doi.org/10.1016/j.jclepro.2022.131878openalex-snapshot
Green, one-pot synthesis of 1,2-oxazine-type herbicides via non-catalyzed Hetero Diels-Alder reactions comprising (2E)-3-aryl-2-nitroprop-2-enenitriles
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2021.111559openalex-snapshot
Structural, theoretical and biological activity of mono and binuclear nickel(II) complexes with symmetrical and asymmetrical 4,6-diacetylresorcinol-dithiocarbazate ligands
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.11.004openalex-snapshot
Understanding the kinetics and molecular mechanism of unimolecular gas phase thermal decomposition of the α-ketoester methyl benzoylformate using RRKM and BET theories
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.107513openalex-snapshot
Unraveling the sequence of electron flows along the reaction mechanism by quantum topological tools: The 32CA reaction of acetonitrile oxide with 7-bromo-oxanorborn-5-en-2-one
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107549openalex-snapshot
Push-pull nitronates in the [3+2] cycloaddition with nitroethylene: Molecular Electron Density Theory study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107714openalex-snapshot
Molecular mechanism of Hetero Diels-Alder reactions between (E)-1,1,1-trifluoro-3-nitrobut-2-enes and enamine systems in the light of Molecular Electron Density Theory
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108012openalex-snapshot
A comprehensive theoretical analysis of Curtius rearrangement of syn-syn and syn-anti conformers of oxalyl diazide
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108121openalex-snapshot
Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108141openalex-snapshot
Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109436openalex-snapshot
Mechanistic and topological insights into the Curtius rearrangement of N,N-dimethylcarbamoyl azide: A quantum chemical study
inferred← citeshttps://doi.org/10.1016/j.jpcs.2018.04.003openalex-snapshot
Electronic, bonding, linear, and nonlinear optical properties of Na2MGe2Q6 (M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.116038openalex-snapshot
Topological bonding fingerprints in photochemically substituted [2 + 2] cycloaddition
inferred← citeshttps://doi.org/10.1016/j.mencom.2024.06.023openalex-snapshot
Probing transferability of intermolecular interactions by their features: a nitro group case study
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122204openalex-snapshot
Antiviral docking analysis, semisynthesis and mechanistic studies on the origin of stereo- and chemoselectivity in epoxidation reaction of α′-trans-Himachalene
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124078openalex-snapshot
A theoretical assessment of Curtius rearrangement of malonyl azide: Molecular mechanism insight and solvent effects
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.12.052openalex-snapshot
A combined experimental and theoretical study of the thermal [3+2] cycloaddition of carbonyl ylides with activated alkenes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.04.061openalex-snapshot
The structural aspects of the transformation of 3-nitroisoxazoline-2-oxide to 1-aza-2,8-dioxabicyclo[3.3.0]octane derivatives: Experimental and MEDT theoretical study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127473openalex-snapshot
[3+2] Cycloaddition of diaryldiazomethanes with (E)-3,3,3-trichloro-1-nitroprop-1-ene: An experimental, theoretical and structural study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136833openalex-snapshot
Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138330openalex-snapshot
In silico anticancer activity of isoxazolidine and isoxazolines derivatives: DFT study, ADMET prediction, and molecular docking
inferred← citeshttps://doi.org/10.1016/j.nuclphysb.2021.115431openalex-snapshot
Avoided level crossings in quasi-exact approach
inferred← citeshttps://doi.org/10.1016/j.poly.2013.12.013openalex-snapshot
Spin–orbit coupling and d2–d2 interactions in dinuclear bioctahedral metal clusters
inferred← citeshttps://doi.org/10.1016/j.poly.2021.115495openalex-snapshot
Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF)
inferred← citeshttps://doi.org/10.1016/j.scs.2021.102899openalex-snapshot
Assessing the dynamics of sustainability for social-ecological systems based on the adaptive cycle framework: A case study in the Beijing-Tianjin-Hebei urban agglomeration
inferred← citeshttps://doi.org/10.1016/j.tchem.2024.100064openalex-snapshot
A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds
inferred← citeshttps://doi.org/10.1016/j.tet.2016.01.061openalex-snapshot
A new model for C–C bond formation processes derived from the Molecular Electron Density Theory in the study of the mechanism of [3+2] cycloaddition reactions of carbenoid nitrile ylides with electron-deficient ethylenes
inferred← citeshttps://doi.org/10.1016/j.tet.2017.02.012openalex-snapshot
How does the global electron density transfer diminish activation energies in polar cycloaddition reactions? A Molecular Electron Density Theory study
showing the first 200 of 439 · page through all 439
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.