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Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
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Basis sets for transition metals: Optimized outer p functions
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Combiningab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs
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Monte-Carlo model for the hydrogenation of alkenes on metal catalyst
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Exploring the limits of gradient corrections in density functional theory
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A theoretical study on CO2 insertion into an M(bond)H bond (M = Rh and Cu)
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Synthesis and Structure of the First η1-Borazine Complexes
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Boryl- and Bridging Boryleneiron Complexes from Aminodichloroboranes
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Matrixisolierung und Charakterisierung eines reaktiven Intermediates bei der Olefinoxidation mit Chromylchlorid
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Olefinepoxidierung mit Methyltrioxorhenium: eine Dichtefunktionalstudie zu Energetik und Mechanismen
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Enantioselektive Hydrierung von Olefinen mit Phosphandihydrooxazol-Iridium-Katalysatoren
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Neuartige Rhodiumkatalysatoren für die Hydroformylierung interner Olefine zu linearen Aldehyden
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Chelatbisphosphite mit Calix[4]arenrückgrat: neue Liganden für die rhodiumkatalysierte Niederdruckhydroformylierung mit steuerbarer Regioselektivität
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[HRh(CO)4]-Catalyzed Hydrogenation of Co: A Systematic Ab Initio Quantum-Chemical Investigation of the Reaction Mechanism
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Benzannulation of Axial Chiral Biscarbene Complexes of Chromium: An Approach to Novel C2-Symmetrical Redox-Active Bi(phenanthrenequinones)
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The Scope of Catalytic Asymmetric Hydroboration/Oxidation with Rhodium Complexes of 1,1′-(2-Diarylphosphino-1-naphthyl)isoquinolines
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Encyclopedia of Computational Chemistry
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Orbital Interactions in Chemistry
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Applied Homogeneous Catalysis with Organometallic Compounds
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Stabile Vinylketene durch metallkomplex‐induzierte Olefinierung und Carbonylierung von Alkinen
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Metallorganische Aspekte der Fischer‐Tropsch‐Synthese
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Brücken zwischen Anorganischer und Organischer Chemie (Nobel‐Vortrag)
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Katalytische Hydroborierung mit Rhodium‐Komplexen
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Neuartige CO‐Verknüpfung durch [3+2]‐Cycloaddition von Diphenylketen an eine Dioxometall‐Einheit
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Anthracyclinon‐Ring‐C‐Synthese via Chelat‐Carbenkomplexe
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Zum Mechanismus der Dötz‐Reaktion: Alkin‐Carben‐Verknüpfung zu Chromacyclobutenen?
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Methyltrioxorhenium als Katalysator für die Olefin‐Oxidation
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[()2RhH]‐ und [()2 Rh] [O2 CH]‐Komplexe als Modelle für die Katalytisch aktiven Zwischenstufen der Rh‐Katalysierten Hydrierung von CO2 zu HCOOH
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Methyltrioxorhenium(VII) als Epoxidationskatalysator: Struktur der aktiven Spezies und Katalysemechanismus
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Temperatureffekte bei der asymmetrischen Dihydroxylierung: Hinweise auf einen schrittweisen Mechanismus
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Ab‐initio‐Untersuchung der RhI‐katalysierten Hydroborierung von CC‐Bindungen: Beweis für eine Wasserstoffwanderung im entscheidenden Schritt
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Bis(hypersilyl)zinn und Bis(hypersilyl)blei, zwei elektronenreiche Carben‐Homologe
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Die übergangsmetallkatalysierte Diborierung von Vinylarenen
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σ‐Metathese als entscheidender Schritt für die Übergangsmetall‐katalysierte Bildung von Ameisensäure aus Kohlendioxid und Wasserstoff? – Eine ab‐initio‐Untersuchung
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Kohlendioxid als Rohstoff am Beispiel der Synthese von Ameisensäure und ihren Derivaten
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Hexaborylbenzol‐ und Tetraborylethen‐Derivate
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Theoretische Untersuchungen schließen eine [2 + 2]‐Addition als einleitenden Schritt der Osmiumtetroxid‐katalysierten Dihydroxylierung von Alkenen aus
inferredcites →https://doi.org/10.1002/ange.19971091004openalex-snapshot
Metallorganische Homogenkatalyse – Quo vadis?
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Synthese, Struktur und Reaktivität von [Cp2Ti(HBcat)(PMe3)]: ein Monoboran‐σ‐Komplex
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Übergangsmetallkatalyse in fluorhaltigen Medien: Anwendung eines neuen Immobilisierungsprinzips auf die Rh‐katalysierte Hydroborierung
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Perfluoralkylsubstituierte Arylphosphane als Liganden für die homogene Katalyse in überkritischem Kohlendioxid
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Oxidation von [Rh I (olefin)]‐Fragmenten zu 2‐Rhoda( III )‐oxetanen
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Platinkatalysierte regioselektive Silaborierung von Alkenen
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Oxidation in Organic Chemistry
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Oxygen Transfer from Inorganic and Organic Peroxides to Organic Substrates: A Common Mechanism?
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The influence of clay minerals, oxides, and humic matter on the methylation and demethylation of mercury by micro‐organisms in freshwater sediments
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Darstellung von Formaldehyd und Methylalkohol aus Formiaten
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Über kationische Kohlenoxidkomplexe, IV. Carboalkoxocarbonyle von Mangan und Rhenium
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Über kationische Kohlenoxidkomplexe, VII. Reaktionsweisen von Rhenium (I)‐Kohlenoxidkomplexen und neue Anschauungen über den Mechanismus der Basenreaktion von Metallcarbonylen
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Reaktionen von Komplexliganden, VI. Templat‐Reaktionen an Chrom(0): Stereoselektive Synthese komplexgebundener substituierter Naphthaline
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Reaktionen von Komplexliganden, XI: Stereoselektivität der Einschiebung von Inaminen in die Chrom‐Carbenkohlenstoff‐Bindung: erster Schritt einer zweistufigen Synthese von Indanon‐ und Indenon‐Derivaten
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Reaktionen von Komplexliganden, XII. Templat‐Reaktionen an Chrom(0): Stereoselektive Synthese kondensierter aromatischer Liganden aus Pentacarbonyl‐Carben‐Chrom‐Komplexen und Alkinen
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Vinylketene, II. Stabile silylsubstituierte Vinylketene
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Reaktionen von Komplexliganden, XVII. Regiospezifische Reaktion von 1,4‐Eninen mit Pentacarbonyl‐(methoxyphenylcarben)chrom(0): Darstellung von allyl‐substituierten 1‐Naphthol‐ und 1,4‐Naphthochinon‐Derivaten
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Vitamin‐Synthesen mit Carben‐Komplexen, II. Carbonyl(carben)‐Komplex‐induzierte Synthese von Vitaminen der K1‐ und K2‐Reihe
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Kinetische und mechanistische Untersuchungen von Übergangsmetallkomplex‐Reaktionen, XI. Reaktionen von Komplexliganden, XXII. Kinetik und Mechanismus der Bildung von Tricarbonyl‐(naphthol)chrom‐Komplexen aus Pentacarbonyl‐[(methoxy)(phenyl)carben]chrom(0) und Alkinen
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Compounds of Germanium and Tin, 16. A Tetraaryldistannene with a Long Tin—Tin Multiple Bond and Differing Environments at the Tin Atoms
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Activation of Carbon Dioxide, VI. Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formic Acid Using in situ Catalysts Formed from [{(cod)Rh(μ‐Cl)}2] and Monodentate and Bidentate Phosphorus Ligands
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New Borylene Complexes of the Type [μ‐BX{.5‐C5H4Me)MN(CO)2}2]: Substitution Reactions at the Metal‐Coordinated Borylene Moiety
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Complexes [(P2)Rh(hfacac)] as Model Compounds for the Fragment [(P2)Rh] and as Highly Active Catalysts for CO2 Hydrogenation: The Accessible Molecular Surface (AMS) Model as an Approach to Quantifying the Intrinsic Steric Properties of Chelating Ligands in Homogeneous Catalysis
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Alkyne–Carbene Chelate Complexes of Chromium: Arrested Intermediates in the Benzannulation Reaction and Precursors of Densely Functionalized Centrosymmetric Chrysenes
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ChemInform Abstract: Ab initio Quantum‐Chemical Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid.
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Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH3)nCl4 − n (n = 0–4)
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Zur Kenntnis der organischen Osmium‐Verbindungen. II. Mitteilung
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Møller–Plesset theory for atomic ground state energies
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Electron correlation theories and their application to the study of simple reaction potential surfaces
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Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem
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The externally contracted CI method applied to N2
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Molybdenum‐catalysed epoxidation of olefins with alkyl hydroperoxides II. Isolation and structure of the catalyst
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Über Metallcarbonyle. XIX. Über Eisencarbonylwasserstoff
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Beitrag zur Untersuchung der thermischen Zersetzung von Kobalt‐carbonylwasserstoff
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Organic Syntheses by Oxidation with Metal Compounds
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Mechanisms of Homogeneous Catalytic Hydrogenation and Related Processes
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Energy Density Functional Theory of Many-Electron Systems
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Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
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Analysis of σ-Bonding, π-(Foack)Bonding and the Synergic Effect in Cr(CO)6. Comparison of Hartree-Fock and Xα Results for Metal-CO Bonding
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Aspects of Homogeneous Catalysis
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Density Functional Theory of Atoms and Molecules
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Theoretical Aspects of Homogeneous Catalysis
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Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide
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Perturbation theory of relativistic corrections
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Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations
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Encyclopedia of Computational Chemistry
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Direct minimization in mc scf theory. the quasi-newton method
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MC SCF gradient optimization of the H2CO→H2 + CO transition structure
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Theoretical investigation of the hydride migration to coordinated carbon monoxide
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Energetics of the reaction Mn(H)(CO)→Mn(HCO)
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A theoretical study of co insertion reactions: an assessment of electron correlation effects
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Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods
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A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
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The Ziegler—Natta olefin insertion reaction into a metal—alkyl bond for second-row transition metal atoms
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Geometry optimization for second-row transition metal complexes
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Thermodynamics of gas phase chromium species: the chromium chlorides, oxychlorides, fluorides, oxyfluorides, hydroxides, oxyhydroxides, mixed oxyfluorochlorohydroxides, and volatility calculations in waste incineration processes
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Theoretical approaches to the description of the electronic structure and chemical reactivity of transition metal compounds
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Silylenes and disilenes: examples of low coordinated silicon compounds
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Effective core potential studies of transition metal bonding, structure and reactivity
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The coordination chemistry of carbon dioxide and its relevance for catalysis: a critical survey
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The Fischer-Tropsch and related syntheses
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Relative stabilities of hydridocarbonyl and formyl complexes of Rh and Pd: A theoretical study
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Carbenliganden als anthracyclinon-synthone
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Mehrfachbindungen zwischen hauptgruppenelementen und übergangsmetallen XXVIII. Cycloaddition von heterokumulenen an oxorhenium-halbsandwich-komplexe: Synthese neuartiger metallacyclen
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Solvent, chelation and concentration effects on the benzannulation reaction of chromium carbene complexes and acetylenes
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A bulky silyl derivative of tin(II)
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Study of the interaction between iron(0) and carbon dioxide, carbonyl sulphide and carbon disulphide: “ab initio” calculations on the model compounds Fe(CO)2(PH3)2(η2-CO2), Fe(CO)2(PH3)2(η2-COS), Fe(CO)2(PH3)2(η2-CS2), and Fe(PH3)4(η2-CO2)
inferredcites →https://doi.org/10.1016/0022-328x(90)85125-iopenalex-snapshot
Carbene ligands as anthracyclinone synthons VII. Quinone ketal functionalized carbonyl carbene complexes: Synthesis, structure and carbene annulation
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Reaktionen von Komplexliganden
inferredcites →https://doi.org/10.1016/0022-328x(94)84030-xopenalex-snapshot
Activation of carbon dioxide
inferredcites →https://doi.org/10.1016/0022-328x(95)00518-uopenalex-snapshot
Essays on organometallic chemistry, VII. Laboratory curiosities of yesterday, catalysts of tomorrow: organometallic oxides
inferredcites →https://doi.org/10.1016/0022-328x(95)05612-sopenalex-snapshot
Ab initio molecular orbital study of oxidative addition of H2 and CH4 to the RhCl(CO)(PH3)2 complex
inferredcites →https://doi.org/10.1016/0022-328x(96)06361-9openalex-snapshot
Synthesis, structures and oxidative addition reactions of new thermally stable silylenes; crystal structures of [ (CH2tBu)}2C6H4-1,2] and [( (CH2tBu)}2C6H4-1,2)(μ-E)]2 (E = Se or Te)
inferredcites →https://doi.org/10.1016/0040-4020(84)80009-5openalex-snapshot
Theoretical studies of stereoselective hydroborations
inferredcites →https://doi.org/10.1016/0040-4039(70)80086-7openalex-snapshot
Formamides from carbon dioxide, amines and hydrogen in the presence of metal complexes
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Improvement of chromium carbene Dötz reaction by photo-irradiation employing a xenon lamp
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A study of hydroboration of alkenes and alkynes with pinacolborane catalyzed by transition metals
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Experimental test of the [3+2]- and [2+2]-cycloaddition pathways for the bis-cinchona alkaloid-OsO4 catalyzed dihydroxylation of olefins by means of kinetic isotope effects
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Pseudopotential theory of atoms and molecules
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Applied quantum chemistry
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Mechanism of the chlorotris(triphenylphosphine) rhodium(I)-catalyzed hydrogenation of alkenes. The reaction of chlorodihydridotris(triphenyl-phosphine)rhodium(III) with cyclohexene
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The role of peroxymetallation in selective oxidative processes
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EHMO calculations for the chain growth process in fischer-tropsch synthesis on supported group VIII metals
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Quantum chemical study on the mechanism of CO hydrogenation to oxygenates over vanadium-promoted rhodium catalyst
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Comparative study of homogeneous catalytic activity of group 8–9 metal compounds in hydroformylation of 1-hexene
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Why do not 7-co-ordinated diperoxo molybdenum complexes oxidize alkenes? A theoretical analysis
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Transition Metal Clusters In Homogeneous Catalysis
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Kinetics of 1‐decene hydroformylation in an aqueous biphasic medium using a water‐soluble Rh‐sulfoxantphos catalyst in the presence of a cosolvent
inferred← citeshttps://doi.org/10.1002/mas.10005openalex-snapshot
Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies
inferred← citeshttps://doi.org/10.1002/open.202300249openalex-snapshot
Phosphine‐incorporated Metal‐Organic Framework for Palladium Catalyzed Heck Coupling Reaction
inferred← citeshttps://doi.org/10.1002/poc.823openalex-snapshot
Correlation of relative rates of chromyl chloride oxidation and chromic acid oxidation of acyclic alkenes versus alkene IPs and HOMOs
inferred← citeshttps://doi.org/10.1002/poc.889openalex-snapshot
Density functional theory study of palladium‐catalyzed aryl‐nitrogen and aryl‐oxygen bond formation
inferred← citeshttps://doi.org/10.1002/qua.20696openalex-snapshot
Computational investigation of enantio‐ and regioselectivity of rhodium‐catalyzed asymmetric hydroformylation of vinyl formate with CHIRAPHOS‐type ligand
inferred← citeshttps://doi.org/10.1002/qua.21637openalex-snapshot
Insertion and carbonylation reactions of styrene promoted by [HRh(CO)x‐ (PMe3)3−x] (x = 1, 2) compounds: A theoretical investigation
inferred← citeshttps://doi.org/10.1002/qua.22523openalex-snapshot
Gas‐phase reaction mechanism of Pd+ with CH3CHO: A density functional theoretical study
inferred← citeshttps://doi.org/10.1002/qua.22590openalex-snapshot
DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO)2(PR3)(L)] (R = H, F, Et, Ph, OEt, OPh, and L = propene, styrene)
inferred← citeshttps://doi.org/10.1002/tcr.201600043openalex-snapshot
Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1002/tcr.201600049openalex-snapshot
Mechanistic Insights and Computational Design of Transition‐Metal Catalysts for Hydrogenation and Dehydrogenation Reactions
inferred← citeshttps://doi.org/10.1002/tcr.202500294openalex-snapshot
Quantum State‐Resolved Photodissociation Dynamics Study of Transition‐Metal Carbonyl and Nitrosyl
inferred← citeshttps://doi.org/10.1002/wcms.1092openalex-snapshot
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics
inferred← citeshttps://doi.org/10.1002/wcms.1250openalex-snapshot
Rh chemistry through the eyes of theory
inferred← citeshttps://doi.org/10.1002/wcms.70014openalex-snapshot
Recent Progresses in Two‐Dimensional Carbon‐Metal Composites for Catalysis Applications
inferred← citeshttps://doi.org/10.1002/zaac.200800399openalex-snapshot
Reactions of Complex Ligands. Part 107 Densely Substituted Hydroquinoid Phenanthrene and Triphenylene Cr(CO)3 Complexes: Chromium‐Templated Synthesis and Molecular Structure
inferred← citeshttps://doi.org/10.1007/0-306-47632-0_7openalex-snapshot
Theoretical Prediction of Bond Dissociation Energies for Transition Metal Compounds and Main Group Complexes with Standard Quantum-Chemical Methods
inferred← citeshttps://doi.org/10.1007/0-306-47718-1_1openalex-snapshot
Computational Methods for Homogeneous Catalysis
inferred← citeshttps://doi.org/10.1007/0-306-47718-1_8openalex-snapshot
Transition Metal Catalyzed Borations
inferred← citeshttps://doi.org/10.1007/128_2007_136openalex-snapshot
Recent Advances in Alkene Hydroformylation
inferred← citeshttps://doi.org/10.1007/128_2010_115openalex-snapshot
Structure, Bonding, and Reactivity of Reactant Complexes and Key Intermediates
inferred← citeshttps://doi.org/10.1007/430_2014_147openalex-snapshot
d10-ML2 Complexes: Structure, Bonding, and Catalytic Activity
inferred← citeshttps://doi.org/10.1007/978-3-642-25258-7_6openalex-snapshot
Computational Studies on Osmium-Catalyzed Olefin Oxidation Reactions
inferred← citeshttps://doi.org/10.1007/978-3-642-25258-7_8openalex-snapshot
Cobalt-Catalyzed Hydroformylation and Cobalt Carbonyl Clusters: Recent Computational Studies
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_8openalex-snapshot
The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene
inferred← citeshttps://doi.org/10.1007/978-94-007-0923-2_11openalex-snapshot
Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes
inferred← citeshttps://doi.org/10.1007/b97938openalex-snapshot
Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis
inferred← citeshttps://doi.org/10.1007/bf02880675openalex-snapshot
Ab initio study on the mechanism of rhodium-complexcatalyzed carbonylation of methanol to acetic acid
inferred← citeshttps://doi.org/10.1007/s00214-005-0023-yopenalex-snapshot
Novel perspectives in quantum dynamics
inferred← citeshttps://doi.org/10.1007/s00214-007-0379-2openalex-snapshot
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals
inferred← citeshttps://doi.org/10.1007/s00214-012-1142-xopenalex-snapshot
The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene
inferred← citeshttps://doi.org/10.1007/s00214-018-2369-yopenalex-snapshot
Describing transition metal homogeneous catalysis using the random phase approximation
inferred← citeshttps://doi.org/10.1007/s00214-022-02903-8openalex-snapshot
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study
inferred← citeshttps://doi.org/10.1007/s00894-007-0205-8openalex-snapshot
Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process
inferred← citeshttps://doi.org/10.1007/s00894-010-0864-8openalex-snapshot
Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls
inferred← citeshttps://doi.org/10.1007/s10562-005-7440-3openalex-snapshot
Catalytic Processes Involving Dihydrogen Complexes and Other Sigma-bond Complexes
inferred← citeshttps://doi.org/10.1007/s40242-014-4075-1openalex-snapshot
Theoretical exploration of stereochemical nonrigidity for R f Co(PF3) x (CO)4−x (R f =CF3, C2F5, C3F7, x=0–4)
inferred← citeshttps://doi.org/10.1007/s44371-024-00031-9openalex-snapshot
Lanthanide detection by novel arylether based receptor with imine functional groups: synthetic, photophysical, electrochemical and computational elucidation
inferred← citeshttps://doi.org/10.1016/b0-08-043748-6/01154-3openalex-snapshot
Ligand Reactivity: General Introduction
inferred← citeshttps://doi.org/10.1016/b0-08-044655-8/00003-9openalex-snapshot
Two or More CH Bond(s) Formed by Addition to CC Multiple Bonds
inferred← citeshttps://doi.org/10.1016/b0-08-045047-4/00020-0openalex-snapshot
High Pressure NMR and IR Spectroscopy in Organometallic Chemistry
inferred← citeshttps://doi.org/10.1016/b0-08-045047-4/00025-xopenalex-snapshot
The Application of Modern Computational Chemistry Methods to Organometallic Systems
inferred← citeshttps://doi.org/10.1016/b978-0-08-097742-3.00424-9openalex-snapshot
4.18 Hydroformylation and Related Carbonylation Reactions of Alkenes, Alkynes, and Allenes
inferred← citeshttps://doi.org/10.1016/b978-0-12-385110-9.00022-4openalex-snapshot
Coordination Compounds in Catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-814369-8.00022-4openalex-snapshot
Coordination compounds in catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-443-14102-7.00022-xopenalex-snapshot
Coordination compounds in catalysis
inferred← citeshttps://doi.org/10.1016/j.apcata.2016.08.024openalex-snapshot
Enhancing catalytic performance of activated carbon supported Rh catalyst on heterogeneous hydroformylation of 1-hexene via introducing surface oxygen-containing groups
inferred← citeshttps://doi.org/10.1016/j.carbon.2021.11.026openalex-snapshot
Fabrication of amorphous molybdenum sulfide/nitrogen-doped reduced graphene oxide nanocomposites with a tailored composition and hydrogen evolution activity via plasma treatment
inferred← citeshttps://doi.org/10.1016/j.ccr.2004.01.003openalex-snapshot
Hydroformylation studies using high pressure NMR spectroscopy
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.2009.07.022openalex-snapshot
Bridging vinylalkylidene transition metal complexes
inferred← citeshttps://doi.org/10.1016/j.ccr.2009.09.032openalex-snapshot
Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches
inferred← citeshttps://doi.org/10.1016/j.ccr.2010.08.019openalex-snapshot
Homogeneous syngas conversion
inferred← citeshttps://doi.org/10.1016/j.ccr.2014.02.023openalex-snapshot
RETRACTED: DFT flavor of coordination chemistry
inferred← citeshttps://doi.org/10.1016/j.ccr.2022.214983openalex-snapshot
Group 6 carbonyl complexes of N,O,P-ligands as precursors of high-valent metal-oxo catalysts for olefin epoxidation
inferred← citeshttps://doi.org/10.1016/j.ccr.2023.215496openalex-snapshot
Coordination-driven electrocatalysts as an evolving wave of enthusiasm for sustainable hydrogen production
inferred← citeshttps://doi.org/10.1016/j.cej.2025.163794openalex-snapshot
Kinetics assessment of gas-phase ethylene hydroformylation on a heterogenized Rh-functionalized MOF catalyst
inferred← citeshttps://doi.org/10.1016/j.chemphys.2003.12.001openalex-snapshot
Structure of solvated Fe(CO)5: XANES and EXAFS measurements using ultrafast laser plasma and conventional X-ray sources
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.01.017openalex-snapshot
DFT benchmark study for the oxidative addition of CH4 to Pd. Performance of various density functionals
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.07.026openalex-snapshot
Theoretical views on the cycle reaction of N2O (1Σ+)+NH3 (1A1)+O2 catalyzed by Fe+ and utilizing the energy span model to study its kinetic information
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.09.027openalex-snapshot
[3+2] Versus [2+2] addition of metal oxides across CC bonds: A theoretical study of the mechanisms of oxidation of ethylene by osmium oxide complexes
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.05.001openalex-snapshot
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.10.014openalex-snapshot
Theoretical investigations of spin–orbit coupling and kinetics in reaction NO2 with CO catalyzed by gas phase bare Ir+
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.03.005openalex-snapshot
On the gas-phase (n=1, 2) catalyzed reduction of N2O by H2: A density functional study
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.04.019openalex-snapshot
On the gas-phase OsOn+ (n=0–3) catalyzed reduction of N2O by H2: A density functional study
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.06.027openalex-snapshot
On the catalytic role of IrOn+(n=0–2) in the oxygen transport activation of N2O by H2: A density functional study
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.11.021openalex-snapshot
Calculation of the enthalpies of formation for transition metal complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.09.049openalex-snapshot
Oxidative addition of methane and benzene C–H bonds to rhodium center: A DFT study
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.03.036openalex-snapshot
Insertion reaction of ethylene into the Rh–H bond: A comparative theoretical study
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.06.016openalex-snapshot
FTIR investigation of the equilibrium structure of osmium pentacarbonyl in alcohol solvents
inferred← citeshttps://doi.org/10.1016/j.ica.2004.05.034openalex-snapshot
Carbon–hydrogen and carbon–heteroatom bond activation using iridium(I) complexes
inferred← citeshttps://doi.org/10.1016/j.ica.2005.10.043openalex-snapshot
Novel rhodium complexes containing a bulky iminophosphine ligand and their use as catalysts for the hydroboration of vinylarenes
inferred← citeshttps://doi.org/10.1016/j.ica.2018.10.026openalex-snapshot
Reduction of imines catalysed by NHC substituted group 6 metal carbonyls
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2019.03.251openalex-snapshot
Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H2 activation
inferred← citeshttps://doi.org/10.1016/j.ijms.2006.04.011openalex-snapshot
Dehydrogenation of formic acid catalyzed by magnesium hydride anions, HMgL2− (L=Cl and HCO2)
inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115871openalex-snapshot
Tuning the sterics: Rh-catalyzed hydroformylation reactions with ferrocene based diphosphorus ligands
inferred← citeshttps://doi.org/10.1016/j.jcou.2018.12.007openalex-snapshot
Nickel-catalyzed carboxylation of aryl zinc reagent with CO2: A theoretical and experimental study
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2004.02.013openalex-snapshot
The counterion influence on the CH-activation of methane by palladium(II) biscarbene complexes – structures, reactivity and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2004.12.038openalex-snapshot
Alkyl-rhodium transition state stabilities as a tool to predict regio- and stereoselectivity in the hydroformylation of chiral substrates
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2005.01.020openalex-snapshot
Evidence for formation and different evolution of tertiary rhodium alkyl intermediates under rhodium-catalyzed deuterio-(hydro)formylation of 1-(n-pyridyl)-1-phenylethenes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2005.02.013openalex-snapshot
Activation of C–H, C–C and C–I bonds by Pd and cis-Pd(CO)2I2. Catalyst–substrate adaptation
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2006.03.006openalex-snapshot
Oxidative addition to main group versus transition metals: Insights from the Activation Strain model
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2008.10.032openalex-snapshot
CpRuCl- and CpCo-catalyzed or mediated cyclotrimerizations of alkynes and [2+2+2] cycloadditions of alkynes to alkenes: A comparative DFT study
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2013.07.041openalex-snapshot
Activation of dihydrogen and coordination of molecular H2 on transition metals
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2015.10.015openalex-snapshot
Exploring activity differences between the hydroformylation catalysts: Insights from theory
inferred← citeshttps://doi.org/10.1016/j.mcat.2024.114054openalex-snapshot
Density functional theory study of Fe(CO)5 and [Fe(CO)6]2+ complexes catalyzed the water gas shift reaction extended to the aqueous phase
inferred← citeshttps://doi.org/10.1016/j.molcata.2009.06.023openalex-snapshot
Kinetic modelling of regioselectivity in alkenes hydroformylation over rhodium
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.08.045openalex-snapshot
Copper(II) complexes with pyrazole derivatives – Synthesis, crystal structure, DFT calculations and cytotoxic activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.03.053openalex-snapshot
Crystal structure and DFT studies of (E)-1-(4-fluorophenyl)-3-(1H-indol-1-yl)-4-styrylazetidin-2-one
inferred← citeshttps://doi.org/10.1016/j.theochem.2003.10.050openalex-snapshot
Rutheniumtetraoxide oxidation of alkenes—a density functional theory study
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.09.055openalex-snapshot
Computational experiment on hydroformylation and hydrogenation of propenal catalyzed by Rh complex: a competitive study
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.04.009openalex-snapshot
A comparative theoretical study on CO insertion into Rh–C bond
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.01.017openalex-snapshot
A theoretical study on chemo- and regioselective Rh-catalyzed hydroformylation and hydrogenation of propyne
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.07.014openalex-snapshot
DFT study of the spin-forbidden reaction between Ti+ and N2O
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.10.020openalex-snapshot
Study of bite angle effects in hydroformylation
inferred← citeshttps://doi.org/10.1016/s0010-8545(01)00445-3openalex-snapshot
The chemistry of the carbontransition metal double and triple bond: annual survey covering the year 2000
inferred← citeshttps://doi.org/10.1016/s0020-1693(02)01324-5openalex-snapshot
Density functional studies of [(alkoxy-carbonyl)methyl]cobalt tricarbonyl triphenylphosphine complexes: an α-ester η3-coordination
inferred← citeshttps://doi.org/10.1016/s0022-328x(01)01065-8openalex-snapshot
Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh3)2(CO)(η2-CH2CHCH3): the role of the olefin adduct in determining product selectivity
inferred← citeshttps://doi.org/10.1016/s0022-328x(01)01066-xopenalex-snapshot
Metal–dihydrogen and σ-bond coordination: the consummate extension of the Dewar–Chatt–Duncanson model for metal–olefin π bonding
inferred← citeshttps://doi.org/10.1016/s0022-328x(01)01407-3openalex-snapshot
DFT studies of some structures and reactions of lanthanides complexes
inferred← citeshttps://doi.org/10.1016/s0040-4020(01)00132-6openalex-snapshot
Theoretical study of hydrogenolysis termination processes in ethylene polymerization
inferred← citeshttps://doi.org/10.1016/s0065-2725(06)93004-9openalex-snapshot
Organometallic Chemistry of Polypyridine Ligands I
inferred← citeshttps://doi.org/10.1016/s0065-2725(07)95004-7openalex-snapshot
Organometallic Chemistry of Polypyridine Ligands III
inferred← citeshttps://doi.org/10.1016/s0065-3160(03)38004-9openalex-snapshot
Computational studies of alkene oxidation reactions by metal-oxo compounds☆
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00369-5openalex-snapshot
Regioselectivity in the interaction of rhodium hidridotricarbonyl with propene: a theoretical study
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00424-xopenalex-snapshot
Density functional investigation on copper carbonyl complexes
inferred← citeshttps://doi.org/10.1016/s1380-7323(07)80004-5openalex-snapshot
Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations
inferred← citeshttps://doi.org/10.1016/s1381-1169(01)00144-3openalex-snapshot
Implication of palladium geometric and electronic structures to hydrogen activation on bulk surfaces and clusters
inferred← citeshttps://doi.org/10.1016/s1387-3806(03)00130-1openalex-snapshot
Specific reactivity of 1-alkenes with transition metal cations
inferred← citeshttps://doi.org/10.1016/s1873-0418(03)80004-0openalex-snapshot
Activation of Substrates with Non-Polar Single Bonds
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