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Unicorns in the world of chemical bonding models

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Encyclopedia of Computational Chemistry
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Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry
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Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1002/andp.19163540302openalex-snapshot
Über Molekülbildung als Frage des Atombaus
inferredcites →https://doi.org/10.1002/ange.200350947openalex-snapshot
The Case for Steric Repulsion Causing the Staggered Conformation of Ethane
inferredcites →https://doi.org/10.1002/ange.200351777openalex-snapshot
Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane
inferredcites →https://doi.org/10.1002/ange.200352931openalex-snapshot
The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory
inferredcites →https://doi.org/10.1002/ange.200500452openalex-snapshot
Direkte Bestimmung der konjugativen und hyperkonjugativen Stabilisierung in Diinen, Dienen und verwandten Verbindungen
inferredcites →https://doi.org/10.1002/anie.196907811openalex-snapshot
The Conservation of Orbital Symmetry
inferredcites →https://doi.org/10.1002/anie.200350947openalex-snapshot
The Case for Steric Repulsion Causing the Staggered Conformation of Ethane
inferredcites →https://doi.org/10.1002/anie.200351777openalex-snapshot
Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane
inferredcites →https://doi.org/10.1002/anie.200352931openalex-snapshot
The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory
inferredcites →https://doi.org/10.1002/anie.200500452openalex-snapshot
Direct Estimate of the Conjugative and Hyperconjugative Stabilization in Diynes, Dienes, and Related Compounds
inferredcites →https://doi.org/10.1002/chem.200400525openalex-snapshot
The Nature of the Chemical Bond Revisited: An Energy‐Partitioning Analysis of Nonpolar Bonds
inferredcites →https://doi.org/10.1002/cphc.200500689openalex-snapshot
Comment on “Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations”
inferredcites →https://doi.org/10.1002/cphc.200600025openalex-snapshot
Reply to Comment on “Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations”
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Chemistry with ADF
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Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
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Theory of Orientation and Stereoselection
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Perspective on “Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik”
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Quantentheoretische Beitr�ge zum Benzolproblem
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Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik
inferredcites →https://doi.org/10.1007/s00214-003-0535-2openalex-snapshot
The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E=N–Bi, F–I), CO and BF
inferredcites →https://doi.org/10.1007/s00214-005-0673-9openalex-snapshot
Erratum to: The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E = N–Bi, F–I), CO and BF
inferredcites →https://doi.org/10.1007/s002149900040openalex-snapshot
Perspective on "Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik"
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0022-2860(72)85211-6openalex-snapshot
Organic reactions and orbital symmetry
inferredcites →https://doi.org/10.1016/0022-2860(79)80172-6openalex-snapshot
Frontier Orbitals and Organic Chemical Reactions
inferredcites →https://doi.org/10.1016/b978-044451719-7/50056-1openalex-snapshot
The nature of the chemical bond in the light of an energy decomposition analysis
inferredcites →https://doi.org/10.1016/b978-1-4832-3290-4.50006-4openalex-snapshot
The Conservation of Orbital Symmetry
inferredcites →https://doi.org/10.1016/j.ccr.2004.08.022openalex-snapshot
Complementarity of QTAIM and MO theory in the study of bonding in donor–acceptor complexes
inferredcites →https://doi.org/10.1016/s0016-0032(23)90893-8openalex-snapshot
Valence and the structure of atoms and molecules
inferredcites →https://doi.org/10.1021/ar50095a001openalex-snapshot
Frontier molecular orbital theory of cycloaddition reactions
inferredcites →https://doi.org/10.1021/cr030095yopenalex-snapshot
Introduction: DelocalizationPi and Sigma
inferredcites →https://doi.org/10.1021/ct0501093openalex-snapshot
Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules
inferredcites →https://doi.org/10.1021/ct050333sopenalex-snapshot
Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n (M = Li−Rb; n = 1, 4)
inferredcites →https://doi.org/10.1021/j100401a010openalex-snapshot
Chemical properties from the promolecule
inferredcites →https://doi.org/10.1021/ja002845gopenalex-snapshot
Energy Analysis of Metal-Ligand Bonding in Transition Metal Complexes with Terminal Group-13 Diyl Ligands (CO)4Fe-ER, Fe(EMe)5and Ni(EMe)4(E = B−Tl; R = Cp, N(SiH3)2, Ph, Me) Reveals Significant π Bonding in Homoleptical Molecules
inferredcites →https://doi.org/10.1021/ja02261a002openalex-snapshot
THE ATOM AND THE MOLECULE.
inferredcites →https://doi.org/10.1021/ja042295copenalex-snapshot
Why Do the Heavy-Atom Analogues of Acetylene E2H2 (E = Si−Pb) Exhibit Unusual Structures?
inferredcites →https://doi.org/10.1039/cs9962500171openalex-snapshot
Through-bond and through-space models for interpreting chemical reactivity in organic reactions
inferredcites →https://doi.org/10.1039/tf9292500668openalex-snapshot
The electronic structure of some diatomic molecules
inferredcites →https://doi.org/10.1063/1.1645788openalex-snapshot
Two-electron integrations in the quantum theory of atoms in molecules
inferredcites →https://doi.org/10.1063/1.1676210openalex-snapshot
Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O
inferredcites →https://doi.org/10.1080/00268977400101131openalex-snapshot
Electrostatic binding in the first-row AH and A2diatomic molecules
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1103/revmodphys.34.326openalex-snapshot
The Physical Nature of the Chemical Bond
inferredcites →https://doi.org/10.1111/j.1749-6632.2003.tb06084.xopenalex-snapshot
Autonomy, Explanation, and Theoretical Values
inferredcites →https://doi.org/10.1149/1.2425396openalex-snapshot
Molecular Orbital Theory for Organic Chemists
inferredcites →https://doi.org/10.1201/9781315380476openalex-snapshot
CRC Handbook of Chemistry and Physics
inferredcites →https://doi.org/10.1201/b17118openalex-snapshot
CRC Handbook of Chemistry and Physics
inferredcites →https://doi.org/10.1351/pac197440040569openalex-snapshot
Orbital energy control of cycloaddition reactivity

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Characterization of agostic interactions in theory and computation
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.04.008openalex-snapshot
Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.04.032openalex-snapshot
Resolving the nature of the reactive sites of phenylsulfinate ( PhSO2- ) with a single general-purpose reactivity indicator
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.09.028openalex-snapshot
Six questions on topology in theoretical chemistry
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.09.006openalex-snapshot
The axiomatic approach to chemical concepts
inferred← citeshttps://doi.org/10.1016/j.comptc.2019.112508openalex-snapshot
The dataset of covalent bond lengths resulting from the first-principle calculations
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137574openalex-snapshot
Intramolecular bonding properties in actinide embedded nearly planar superatoms
inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141517openalex-snapshot
The silicon doped B10Si2 and isovalent boron clusters: Quasi-degenerate 2D and 3D isomers and electron model for rectangular cuboid
inferred← citeshttps://doi.org/10.1016/j.ica.2026.123375openalex-snapshot
Organosulfur compounds with electron-accepting and electron-donating sulfur centres
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2012.12.021openalex-snapshot
(Cyclopentadienyl)metalladicarbollides 3-(η-C5R5)-3,1,2-MC2B9H11 (M = Co, Rh, Ir): Synthesis, electrochemistry, and bonding
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2015.01.022openalex-snapshot
Cationic iridacarboranes [3-(arene)-3,1,2-IrC2B9H11]+ and [3-(MeCN)3-3,1,2-IrC2B9H11]+: Synthesis, reactivity, and bonding. Catalysis of oxidative coupling of benzoic acid with alkynes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2017.07.013openalex-snapshot
Exploring energetics of dirhodium paddlewheel complexes with π-ligands of different topologies
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2018.06.025openalex-snapshot
(C4Me4)Co-containing triple-decker complexes with bridging heterocyclic ligands
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2018.08.014openalex-snapshot
Cyclooctadiene iridium complexes [Cp*Ir(COD)X]+ (X = Cl, Br, I): Synthesis and application for oxidative coupling of benzoic acid with alkynes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2018.11.027openalex-snapshot
Synthesis and structure of bis(indenyl)-rhodium and -iridium complexes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2026.124159openalex-snapshot
Synthesis and catalytic activity of guaiazulene-based rhodium complexes✰
inferred← citeshttps://doi.org/10.1016/j.mencom.2011.11.005openalex-snapshot
Photodimerization of the anthracene ruthenium complexes [(C5Me4R)Ru(η6-C14H10)]+ (R=Me, CH2OMe)
inferred← citeshttps://doi.org/10.1016/j.mencom.2012.06.005openalex-snapshot
[2 + 2] Photodimerization of the acenaphthylene ruthenium complex [(C5Me4CH2OMe)Ru(η6-C12H8)]+
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.11.021openalex-snapshot
Crystalline ethane-1,2-diol does not have intra-molecular hydrogen bonding: Experimental and theoretical charge density studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.12.057openalex-snapshot
Vibrational spectroscopic studies, NMR, HOMO–LUMO, NLO and NBO analysis of 1-(2-nitrobenzoyl)-3,5-diphenyl-4,5-dihydro-1 H -pyrazole with use X-ray diffractions and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.04.017openalex-snapshot
Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities
inferred← citeshttps://doi.org/10.1016/j.saa.2015.07.084openalex-snapshot
Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.09.009openalex-snapshot
Computation of the dipole moments of some heteronuclear diatomic molecules in terms of the revised electronegativity scale of Gordy
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00392openalex-snapshot
Metallaaromatic Chemistry: History and Development
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00722openalex-snapshot
Chemical Bonding and Bonding Models of Main-Group Compounds
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.1c02193openalex-snapshot
Applications of Noncontact Atomic Force Microscopy in Petroleum Characterization: Opportunities and Challenges
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03650openalex-snapshot
Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence–Charge Displacement Analysis
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02717openalex-snapshot
Gold(I)···Lanthanide(III) Bonds in Discrete Heterobimetallic Compounds: A Combined Computational and Topological Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b02073openalex-snapshot
Contrasting Behavior of the Z Bonds in X–Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b03474openalex-snapshot
Where Is the Fluoro Wall?: A Quantum Chemical Investigation
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00964openalex-snapshot
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00665openalex-snapshot
Revealing the Real Size of a Porphyrin Molecule with Quantum Confinement Probing via Temperature-Dependent Photoluminescence Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01981openalex-snapshot
Anatomy of Classical Boron–Boron Bonding: Overlap and sp Dissonance
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03221openalex-snapshot
Demarcating Noncovalent and Covalent Bond Territories: Imine-CO 2 Complexes and Cooperative CO 2 Capture
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01773openalex-snapshot
Transition from Noncovalent Interaction to Covalent Bond Based on One-Electron Potential, Quantum Chemical Topology, and Molecular Face Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b07894openalex-snapshot
How to Twist, Split and Warp a σ-Hole with Hypervalent Halogens
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b07607openalex-snapshot
Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08963openalex-snapshot
Covalent Bonding in the Hydrogen Molecule
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08966openalex-snapshot
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b03272openalex-snapshot
Tungsten–Ligand Bond Strengths for 2p Elements Including σ- and π-Bond Strength Components, A Density Functional Theory and ab Initio Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c01989openalex-snapshot
Insights into the Role of Framework and Nonframework Aluminum in the Protolytic Reaction of Carbon–Carbon and Tertiary Carbon–Hydrogen Bonds of Isobutane
inferred← citeshttps://doi.org/10.1021/acs.organomet.5b00658openalex-snapshot
Iridium Complexes of the Conformationally Rigid IBioxMe4 Ligand: Hydride Complexes and Dehydrogenation of Cyclooctene
inferred← citeshttps://doi.org/10.1021/acs.organomet.5b00692openalex-snapshot
Rhodium(I) and Iridium(I) Complexes of the Conformationally Rigid IBioxMe4 Ligand: Computational and Experimental Studies of Unusually Tilted NHC Coordination Geometries
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00311openalex-snapshot
Indenyl Rhodium Complexes with Arene Ligands: Synthesis and Application for Reductive Amination
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00837openalex-snapshot
Placing Metal in the Bowl: Does Rim Alkylation Matter?
inferred← citeshttps://doi.org/10.1021/acs.organomet.9b00378openalex-snapshot
Fluorene Complexes of Group 9 Metals: Fluorene Effect and Application for Reductive Amination
inferred← citeshttps://doi.org/10.1021/acscatal.6b01402openalex-snapshot
Toward More Complete Descriptors of Reactivity in Catalysis by Solid Acids
inferred← citeshttps://doi.org/10.1021/ar200117aopenalex-snapshot
The Induced Magnetic Field
inferred← citeshttps://doi.org/10.1021/bk-2019-1320.ch003openalex-snapshot
Similarities in Diverse Polycyclic Aromatic Hydrocarbons of Asphaltenes and Heavy Oils Revealed by Noncontact Atomic Force Microscopy: Aromaticity, Bonding, and Implications for Reactivity
inferred← citeshttps://doi.org/10.1021/ct301064topenalex-snapshot
Halogen Bonds: Benchmarks and Theoretical Analysis
inferred← citeshttps://doi.org/10.1021/ct400687bopenalex-snapshot
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
inferred← citeshttps://doi.org/10.1021/ic400772uopenalex-snapshot
Hypervalent Compounds as Ligands: I3-Anion Adducts with Transition Metal Pentacarbonyls
inferred← citeshttps://doi.org/10.1021/jacs.5c08790openalex-snapshot
The Predictive Power of Chemical Bonding Analysis in Materials: A Perspective on Optoelectronic Properties
inferred← citeshttps://doi.org/10.1021/jp204000dopenalex-snapshot
Revealing Electron Delocalization through the Source Function
inferred← citeshttps://doi.org/10.1021/jp410744xopenalex-snapshot
Physical Nature of Interactions in ZnIIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies
inferred← citeshttps://doi.org/10.1021/jp800376aopenalex-snapshot
Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane andn-Butane
inferred← citeshttps://doi.org/10.1021/jp803745fopenalex-snapshot
Analysis of Hückel’s [4 n + 2] Rule through Electronic Delocalization Measures
inferred← citeshttps://doi.org/10.1021/om900032zopenalex-snapshot
Synthesis of μ-Diborolyl Triple-Decker Complexes by Electrophilic Stacking. Similar Bonding Properties of Anions [CpCo(1,3-C3B2H5)]− and Cp− toward Transition Metals
inferred← citeshttps://doi.org/10.1021/om901085yopenalex-snapshot
Ferracarborane Benzene Complexes [(η-9-L-7,8-C2B9H10)Fe(η-C6H6)]+ (L = SMe2, NMe3): Synthesis, Reactivity, Electrochemistry, Mössbauer Effect Studies, and Bonding
inferred← citeshttps://doi.org/10.1038/446276aopenalex-snapshot
The six-bond bound
inferred← citeshttps://doi.org/10.1038/nchem.359openalex-snapshot
Ultrashort metal–metal distances and extreme bond orders
inferred← citeshttps://doi.org/10.1039/b711641copenalex-snapshot
Is my chemical universe localized or delocalized? is there a future for chemical concepts?
inferred← citeshttps://doi.org/10.1039/b917343aopenalex-snapshot
Substituent effects on the aromaticity of carbocyclic five-membered rings
inferred← citeshttps://doi.org/10.1039/c0dt00083copenalex-snapshot
Kinetic energy density and covalent bonding – a complementary analysis at the border of bond and no bond
inferred← citeshttps://doi.org/10.1039/c1cp22162kopenalex-snapshot
Using Clar sextets for two- and three-dimensional aromatic systems
inferred← citeshttps://doi.org/10.1039/c2cp23442dopenalex-snapshot
Functionalized corannulene cations: a detailed theoretical survey
inferred← citeshttps://doi.org/10.1039/c2cp41325fopenalex-snapshot
Functionalized fullerene cations {R–C60}+ from a theoretical point of view
inferred← citeshttps://doi.org/10.1039/c2dt31071fopenalex-snapshot
A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent FeIVNTs species
inferred← citeshttps://doi.org/10.1039/c3cp51134kopenalex-snapshot
How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies
inferred← citeshttps://doi.org/10.1039/c3cp52906aopenalex-snapshot
An information-theoretic resolution of the ambiguity in the local hardness
inferred← citeshttps://doi.org/10.1039/c3cp53756kopenalex-snapshot
Heteroaromaticity approached by charge density investigations and electronic structure calculations
inferred← citeshttps://doi.org/10.1039/c4cp04208eopenalex-snapshot
SO 2 – yet another two-faced ligand
inferred← citeshttps://doi.org/10.1039/c4cs00012aopenalex-snapshot
Aromaticity in transition structures
inferred← citeshttps://doi.org/10.1039/c5cp07413dopenalex-snapshot
Understanding the molecular switching properties of octaphyrins
inferred← citeshttps://doi.org/10.1039/c5cs00004aopenalex-snapshot
Aromaticity of metallabenzenes and related compounds
inferred← citeshttps://doi.org/10.1039/c5cs00066aopenalex-snapshot
Quantifying aromaticity with electron delocalisation measures
inferred← citeshttps://doi.org/10.1039/c6cp00636aopenalex-snapshot
An electronic aromaticity index for large rings
inferred← citeshttps://doi.org/10.1039/c6cp02750dopenalex-snapshot
From information theory to quantitative description of steric effects
inferred← citeshttps://doi.org/10.1039/c7cc04653gopenalex-snapshot
A halogen bond route to shorten the ultrashort sextuple bonds in Cr 2 and Mo 2
inferred← citeshttps://doi.org/10.1039/c7cp06108kopenalex-snapshot
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
inferred← citeshttps://doi.org/10.1039/c7nj03632aopenalex-snapshot
On the σ, π and δ hole interactions: a molecular orbital overview
inferred← citeshttps://doi.org/10.1039/c7ra07400jopenalex-snapshot
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
inferred← citeshttps://doi.org/10.1039/c8cp03775bopenalex-snapshot
Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis
inferred← citeshttps://doi.org/10.1039/c8cp05125aopenalex-snapshot
Halogen bond shortens and strengthens the bridge bond of [1.1.1]propellane and the open form of [2.2.2]propellane
inferred← citeshttps://doi.org/10.1039/c9cp06935fopenalex-snapshot
Coupling of two curved polyaromatic radical-anions: stabilization of dimers by counterions
inferred← citeshttps://doi.org/10.1039/c9dt03063hopenalex-snapshot
Bonding rearrangements in organometallic reactions: from orbitals to curly arrows
inferred← citeshttps://doi.org/10.1039/d1cc01904jopenalex-snapshot
Helical electronic transitions of spiroconjugated molecules
inferred← citeshttps://doi.org/10.1039/d1cp03533aopenalex-snapshot
Yet another perspective on hole interactions
inferred← citeshttps://doi.org/10.1039/d2cp02153fopenalex-snapshot
Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
inferred← citeshttps://doi.org/10.1039/d2sc04998hopenalex-snapshot
Aromaticity: Quo Vadis
inferred← citeshttps://doi.org/10.1039/d4dt00827hopenalex-snapshot
The aromatic nature of auracycles and diauracycles based on calculated ring-current strengths
inferred← citeshttps://doi.org/10.1039/d4dt01308eopenalex-snapshot
σ-Arsolido complexes
inferred← citeshttps://doi.org/10.1039/d5cp00994dopenalex-snapshot
A redefinition of global conceptual density functional theory reactivity indexes by means of the cubic expansions of the energy
inferred← citeshttps://doi.org/10.1039/d5cp02867aopenalex-snapshot
SD aromaticity index: a new assessment of aromaticity based on Ramsey spin dipolar contribution to NMR spin–spin coupling constants
inferred← citeshttps://doi.org/10.1039/d5cp02953hopenalex-snapshot
Unraveling chemical bonding mechanisms through dipole moment variations under external electric fields
inferred← citeshttps://doi.org/10.1039/d5cp04776eopenalex-snapshot
A retrospective view on curly arrows revealed by the bonding evolution theory and non-covalent interactions: reaction mechanisms meet quantum foundations
inferred← citeshttps://doi.org/10.1039/d5sc07920aopenalex-snapshot
How to evaluate aromaticity under pressure? Benzene as a benchmark system
inferred← citeshttps://doi.org/10.1039/d6ra00186fopenalex-snapshot
Electronic structure analysis of borylenes and their role in small molecule activation
inferred← citeshttps://doi.org/10.1063/1.2747247openalex-snapshot
Steric effect: A quantitative description from density functional theory
inferred← citeshttps://doi.org/10.1063/1.3139113openalex-snapshot
The irreducible bundle: Further structure in the kinetic energy distribution
inferred← citeshttps://doi.org/10.1063/5.0263339openalex-snapshot
Weak interactions of molecular hydrogen clusters: Novel 1D, 2D, 3D building blocks for ultracold H2 phases
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