On the public citation graph
Theoretical Study of the Cp2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation
0 signed · 163 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known work and none has been retracted — and get a dated CiteStamped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/(sici)1096-987x(199608)17:11<1359::aid-jcc9>3.0.co;2-lopenalex-snapshot
Basis sets for transition metals: Optimized outer p functions
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19981016)37:19<2653::aid-anie2653>3.0.co;2-3openalex-snapshot
Zirconocene-Catalyzed Silylation of Alkenes with Chlorosilanes
inferredcites →https://doi.org/10.1002/0470025107.ch24openalex-snapshot
Transition-Metal Silyl Derivatives
inferredcites →https://doi.org/10.1002/anie.198802891openalex-snapshot
Photochemical Reaction of [(CO)4Co(SiEt3)] with Ethylene: Implications for Cobaltcarbonyl‐Catalyzed Hydrosilation of Alkenes
inferredcites →https://doi.org/10.1007/978-1-4757-0887-5openalex-snapshot
Methods of Electronic Structure Theory
inferredcites →https://doi.org/10.1007/978-1-4757-0887-5_1openalex-snapshot
Gaussian Basis Sets for Molecular Calculations
inferredcites →https://doi.org/10.1016/0009-2614(93)80086-5openalex-snapshot
A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
inferredcites →https://doi.org/10.1016/0009-2614(93)89068-sopenalex-snapshot
A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg
inferredcites →https://doi.org/10.1016/0009-2614(94)01027-7openalex-snapshot
Can (semi)local density functional theory account for the London dispersion forces?
inferredcites →https://doi.org/10.1016/0304-5102(84)85022-1openalex-snapshot
Rhodium-catalysed hydrosilylation: the direct production of alkenyl(triethyl)silanes from alk-1-enes and triethylsilane
inferredcites →https://doi.org/10.1016/0304-5102(86)85004-0openalex-snapshot
Hydrosilylation of alkenes by iridium complexes
inferredcites →https://doi.org/10.1016/s0010-8545(99)00130-7openalex-snapshot
Pt-catalyzed hydrosilylation of ethylene. A theoretical study of the reaction mechanism
inferredcites →https://doi.org/10.1016/s0022-328x(00)92207-1openalex-snapshot
Pentacarbonyliron(0) photocatalyzed reactions of trialkylsilanes with alkenes
inferredcites →https://doi.org/10.1016/s0022-328x(00)99483-xopenalex-snapshot
The reactions of hydrosilanes with trifluoropropene and pentafluorostyrene catalyzed by ruthenium, rhodium and palladium complexes
inferredcites →https://doi.org/10.1016/s0166-1280(98)00432-1openalex-snapshot
Platinum-catalyzed hydrosilylation of ethylene. A theoretical study on the reaction mechanism involving cis–trans isomerization of PtH(SiH3)(PH3)2
inferredcites →https://doi.org/10.1021/ic00111a044openalex-snapshot
Ab Initio MO Study of the CO2 Insertion into the Cu(I)-R Bond (R = H, CH3, or OH). Comparison between the CO2 Insertion and the C2H4 Insertion
inferredcites →https://doi.org/10.1021/ic50214a058openalex-snapshot
Photochemistry of cobalt carbonyl complexes having a cobalt-silicon bond and its importance in activation of catalysis
inferredcites →https://doi.org/10.1021/ja00022a077openalex-snapshot
Zirconium-catalyzed highly regioselective hydrosilation reaction of alkenes and x-ray structures of silyl(hydrido)zirconocene derivatives
inferredcites →https://doi.org/10.1021/ja00032a029openalex-snapshot
Asymmetric catalysis. Mechanism of asymmetric catalytic intramolecular hydrosilylation
inferredcites →https://doi.org/10.1021/ja00059a008openalex-snapshot
Mechanism of a cobalt(III)-catalyzed olefin hydrosilation reaction: direct evidence for a silyl migration pathway
inferredcites →https://doi.org/10.1021/ja00086a017openalex-snapshot
Reductive Elimination of cis-PtMe(SiPh3)(PMePh2)2
inferredcites →https://doi.org/10.1021/ja00095a032openalex-snapshot
C2H4 Insertion into PtII-SiH3 and PtII-H Bonds. An ab Initio MO/MP4 Study
inferredcites →https://doi.org/10.1021/ja00132a015openalex-snapshot
Regioselection and Enantioselection in Organolanthanide-Catalyzed Olefin Hydrosilylation. A Kinetic and Mechanistic Study
inferredcites →https://doi.org/10.1021/ja00272a035openalex-snapshot
Photochemical reactions of (.eta.5-pentamethylcyclopentadienyl)dicarbonyliron alkyl and silyl complexes: reversible ethylene insertion into an iron-silicon bond and implications for the mechanism of transition-metal-catalyzed hydrosilation of alkenes
inferredcites →https://doi.org/10.1021/ja01079a004openalex-snapshot
Homogeneous Catalysis. II. The Mechanism of the Hydrosilation of Olefins Catalyzed by Group VIII Metal Complexes1
inferredcites →https://doi.org/10.1021/jo00173a058openalex-snapshot
Rhodium(I)-catalyzed hydrosilylation of styrene
inferredcites →https://doi.org/10.1021/jo00192a030openalex-snapshot
Vinyl- and allylsilanes from the rhodium(I)-catalyzed hydrosilylation of 1-alkenes with trialkylsilanes
inferredcites →https://doi.org/10.1021/jo00227a033openalex-snapshot
Activation of platinum catalysts with oxygen to enhance hydrosilylation of unactivated alkyl-, dialkyl-, and trialkylsilanes with 1-alkenes. Synthesis of tetraalkylsilanes
inferredcites →https://doi.org/10.1021/jo9721352openalex-snapshot
Stereoselective Synthesis of Carbobicyclics via Organoyttrium-Catalyzed Sequential Cyclization/Silylation Reactions
inferredcites →https://doi.org/10.1021/om000002sopenalex-snapshot
C−H Bond Activation of Benzene and Methane by M( η 2 -O 2 CH) 2 (M = Pd or Pt). A Theoretical Study
inferredcites →https://doi.org/10.1021/om00031a053openalex-snapshot
Theoretical study on hydrozirconation
inferredcites →https://doi.org/10.1021/om00037a022openalex-snapshot
Mechanism of homogeneous hydrosilation of alkenes by (.eta.5-cyclopentadienyl)rhodium
inferredcites →https://doi.org/10.1021/om00038a027openalex-snapshot
Reactions of hydrosilanes and olefins in the presence of Cp2MCl2/BuLi
inferredcites →https://doi.org/10.1021/om00039a015openalex-snapshot
Group 4 metallocene olefin hydrosilylation catalysts
inferredcites →https://doi.org/10.1021/om00111a036openalex-snapshot
Insertion of ethylene into zirconium-silicon and hafnium-silicon bonds
inferredcites →https://doi.org/10.1021/om00162a026openalex-snapshot
Hydrosilylation of 1-hexyne catalyzed by rhodium and cobalt-rhodium mixed-metal complexes. Mechanism of apparent trans addition
inferredcites →https://doi.org/10.1021/om010499lopenalex-snapshot
Platinum(II) Hydride Silanone Complexes and Cyclic Trimers of Silanone. A Theoretical Study of Their Geometries, Bonding Nature, and Stabilities
inferredcites →https://doi.org/10.1021/om020239jopenalex-snapshot
Why Does the Rhodium-Catalyzed Hydrosilylation of Alkenes Take Place through a Modified Chalk−Harrod Mechanism? A Theoretical Study
inferredcites →https://doi.org/10.1021/om020436iopenalex-snapshot
Why Is the Nickel(II) Diphenyldiimine Complex the Best Catalyst for Polymerization of Ethylene in Three Kinds of Cationic Nickel(II) Complexes, [Ni(CH3)L]+ (L = Diphenyldiimine, 2,2‘-Bipyridine, or 1,2-Diphosphinoethane)? A Theoretical Study
inferredcites →https://doi.org/10.1021/om980190aopenalex-snapshot
Theoretical Study of Platinum(0)-Catalyzed Hydrosilylation of Ethylene. Chalk−Harrod Mechanism or Modified Chalk−Harrod Mechanism
inferredcites →https://doi.org/10.1021/om990655copenalex-snapshot
Catalytic Hydrosilylation of Terminal Alkynes Promoted by Organoactinides
inferredcites →https://doi.org/10.1023/a:1008193805436openalex-snapshot
Molden: a pre- and post-processing program for molecular and electronic structures*
inferredcites →https://doi.org/10.1039/c39810000673openalex-snapshot
The direct conversion of α-olefins into vinyl- and allyl-silances catalysed by rhodium complexes
inferredcites →https://doi.org/10.1039/dt9870002709openalex-snapshot
The formation and characterisation of (η 2 -ethene)hydrido(η 5 -pentamethylcyclopentadienyl)(trisubstituted-silyl)rhodium complexes; intermediates in catalytic dehydrogenative silylation reactions
inferredcites →https://doi.org/10.1063/1.1674902openalex-snapshot
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.448800openalex-snapshot
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
inferredcites →https://doi.org/10.1063/1.448975openalex-snapshot
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.478528openalex-snapshot
Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine
inferredcites →https://doi.org/10.1080/00268977400100171openalex-snapshot
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1246/cl.1998.195openalex-snapshot
Reaction of a Zirconocene-Ethylene Complex with Group 14 Metal Chlorides or Alkoxides
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.4846450openalex-extracted
Mechanistic Investigation and Machine Learning Exploration of Structure-Activity Relationship of Nhc-Mn Catalyzed the Ester Hydrosilylation Reaction
inferred← citeshttps://doi.org/10.1002/9783527621965.ch13openalex-snapshot
Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanisms
inferred← citeshttps://doi.org/10.1002/ajoc.201600602openalex-snapshot
Theoretical Investigation on the ClBcat‐Promoted Synthesis of Heterocyclic Boronic Esters
inferred← citeshttps://doi.org/10.1002/ange.202413182openalex-snapshot
Methoxide‐Enabled Zirconium‐Catalyzed Migratory Alkene Hydrosilylation
inferred← citeshttps://doi.org/10.1002/anie.202413182openalex-snapshot
Methoxide‐Enabled Zirconium‐Catalyzed Migratory Alkene Hydrosilylation
inferred← citeshttps://doi.org/10.1002/cctc.201100056openalex-snapshot
A Theoretical Study of Hydrogen Transfer Catalyzed by an IrIII PC(sp3)P Pincer Complex
inferred← citeshttps://doi.org/10.1002/cctc.201701709openalex-snapshot
On the Generality of Molecular Volcano Plots
inferred← citeshttps://doi.org/10.1002/cctc.201701710openalex-snapshot
Improving the Thermodynamic Profiles of Prospective Suzuki–Miyaura Cross‐Coupling Catalysts by Altering the Electrophilic Coupling Component
inferred← citeshttps://doi.org/10.1002/chem.200802473openalex-snapshot
Unprecedented Solvent‐Assisted Reactivity of Hydrido W3CuS4 Cubane Clusters: The Non‐Innocent Behaviour of the Cluster‐Core Unit
inferred← citeshttps://doi.org/10.1002/chem.200902233openalex-snapshot
The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W 3 PdS 4 H 3 (dmpe) 3 (CO)] + Cubane Cluster
inferred← citeshttps://doi.org/10.1002/chem.200903525openalex-snapshot
DFT Mechanistic Study on Diene Metathesis Catalyzed by Ru‐Based Grubbs–Hoveyda‐Type Carbenes: The Key Role of π‐Electron Density Delocalization in the Hoveyda Ligand
inferred← citeshttps://doi.org/10.1002/chem.201301898openalex-snapshot
DFT Study on the Recovery of Hoveyda–Grubbs‐Type Catalyst Precursors in Enyne and Diene Ring‐Closing Metathesis
inferred← citeshttps://doi.org/10.1002/chem.201403220openalex-snapshot
Silyl Ligand Mediated Reversible β‐Hydrogen Elimination and Hydrometalation at Palladium
inferred← citeshttps://doi.org/10.1002/chem.201602735openalex-snapshot
Exploring the Oxidative‐Addition Pathways of Phenyl Chloride in the Presence of PdII Abnormal N‐Heterocyclic Carbene Complexes: A DFT Study
inferred← citeshttps://doi.org/10.1002/cphc.200400523openalex-snapshot
Ab Initio Simulations of Lewis‐Acid‐Catalyzed Hydrosilylation of Alkynes
inferred← citeshttps://doi.org/10.1002/ejic.200900961openalex-snapshot
Mechanistic Studies on the Copper‐Catalyzed Hydrosilylation of Ketones
inferred← citeshttps://doi.org/10.1002/ejoc.201402742openalex-snapshot
Rhodium‐Catalyzed Alkene Hydrosilylation via a Hydride Shuttle Process by Diene Ligands: Dramatic Enhancement of Regio‐ and Diastereoselectivity
inferred← citeshttps://doi.org/10.1002/ejoc.201701725openalex-snapshot
Exploring the Chemoselective Dehydrogenative Silylation and Hydrogenation of Divinyldisiloxane with Hydrosilane from DFT Computation
inferred← citeshttps://doi.org/10.1002/jcc.25529openalex-snapshot
Imine hydrosilylation using an iron complex catalyst: A computational study
inferred← citeshttps://doi.org/10.1002/poc.3279openalex-snapshot
Density functional theory study of methoxide promoted and Zn(II)‐complexed methoxide promoted cleavages of aryl‐ and alkyl acetates in methanol. Transition from concerted to stepwise processes as a function of leaving group ability
inferred← citeshttps://doi.org/10.1002/poc.3666openalex-snapshot
Theoretical insights into the regioselectivity of a Pictet-Spengler reaction: Transition state structures leading to salsolinol and isosalsolinol
inferred← citeshttps://doi.org/10.1002/rcm.2348openalex-snapshot
Studies of gas‐phase fragmentation reactions of [Pd(PPh3)2(OCOR)]+ by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry
inferred← citeshttps://doi.org/10.1002/tcr.201600086openalex-snapshot
Cooperative Catalysis of Combined Systems of Transition‐Metal Complexes with Lewis Acids: Theoretical Understanding
inferred← citeshttps://doi.org/10.1007/978-1-4020-8172-9_1openalex-snapshot
Hydrosilylation of Alkenes and Their Derivatives
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/s00214-007-0375-6openalex-snapshot
Geometry prediction of hafnocenes by quantum chemical methods
inferred← citeshttps://doi.org/10.1007/s11244-021-01491-4openalex-snapshot
Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation
inferred← citeshttps://doi.org/10.1016/j.ccr.2010.12.025openalex-snapshot
Recent advances and actual challenges in late transition metal catalyzed hydrosilylation of olefins from an industrial point of view
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.07.007openalex-snapshot
Computational insights into the mechanism of iron carbonyl-catalyzed ethylene hydrosilylation or dehydrogenative silylation
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137143openalex-snapshot
Theoretical study on the reaction mechanism of imidazole-catalyzed phenol-epoxy ring-opening reaction and the evaluation of catalyst performance
inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115664openalex-snapshot
Mechanistic investigation and machine learning exploration of structure-activity relationship of NHC-Mn catalyzed ester hydrosilylation reaction
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2009.02.011openalex-snapshot
In-depth insight into the electronic and steric effects of phosphine ligands on the mechanism of the R–R reductive elimination from (PR3)2PdR2
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2010.11.046openalex-snapshot
Interligand H⋯Si interactions in tungsten silyl trihydride complexes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2012.03.008openalex-snapshot
Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki–Heck reaction
inferred← citeshttps://doi.org/10.1016/j.mtchem.2026.103845openalex-snapshot
Unveiling coordination structure-performance relationship of platinum single atoms for catalyzing alkene hydrosilylation
inferred← citeshttps://doi.org/10.1016/s0065-3055(07)55001-xopenalex-snapshot
A Review of Recent Progress in Catalyzed Homogeneous Hydrosilation (Hydrosilylation)
inferred← citeshttps://doi.org/10.1021/acs.joc.2c02287openalex-snapshot
Density Functional Theory Study on the H2-Acceptorless Dehydrogenative Boration of Alkenes Catalyzed by a Zirconium Complex
inferred← citeshttps://doi.org/10.1021/acs.joc.6b00726openalex-snapshot
Mechanistic Study on Gold-Catalyzed Highly Selective Hydroamination of Alkylidenecyclopropanes
inferred← citeshttps://doi.org/10.1021/acs.joc.6b02642openalex-snapshot
A Ligand-Dissociation-Involved Mechanism in Amide Formation of Monofluoroacylboronates with Hydroxylamines
inferred← citeshttps://doi.org/10.1021/acs.joc.8b01807openalex-snapshot
Mechanistic Insights into the Nickel-Catalyzed Cross-Coupling Reaction of Benzaldehyde with Benzyl Alcohol via C–H Activation: A Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11580openalex-snapshot
Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00471openalex-snapshot
Hydrosilylation of Terminal Alkynes Catalyzed by a ONO-Pincer Iridium(III) Hydride Compound: Mechanistic Insights into the Hydrosilylation and Dehydrogenative Silylation Catalysis
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00256openalex-snapshot
Aromatic C–H σ-Bond Activation by Ni0, Pd0, and Pt0 Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00908openalex-snapshot
Heterobimetallic Rebound: A Mechanism for Diene-to-Alkyne Isomerization with M---Zr Hydride Complexes (M = Al, Zn, and Mg)
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00127openalex-snapshot
Dialkenylmagnesium Compounds in Coordinative Chain Transfer Polymerization of Ethylene. Reversible Chain Transfer Agents and Tools To Probe Catalyst Selectivities toward Ring Formation
inferred← citeshttps://doi.org/10.1021/acscatal.0c01687openalex-snapshot
Palladium-Catalyzed Highly Regioselective Hydrocarboxylation of Alkynes with Carbon Dioxide
inferred← citeshttps://doi.org/10.1021/acscatal.0c02697openalex-snapshot
Palladium-Catalyzed Oxidative Dehydrosilylation for Contra-Thermodynamic Olefin Isomerization
inferred← citeshttps://doi.org/10.1021/acscatal.3c03541openalex-snapshot
Interfacial Spontaneous Reduction Strategy to Synthesize Low-Valent Pt Single-Atom Catalyst for Boosting Hydrosilylation
inferred← citeshttps://doi.org/10.1021/acscatal.4c00304openalex-snapshot
Bond Dissociation Energy-Controlled Regioselectivity in Hydrofunctionalization
inferred← citeshttps://doi.org/10.1021/acscatal.4c05093openalex-snapshot
Insight into Roles of Rare-Earth Metals in Heterobimetallic Ni–Y Bifunctional Catalysis for Alkyne Semihydrogenation
inferred← citeshttps://doi.org/10.1021/acscatal.7b01415openalex-snapshot
A Generalized Picture of C–C Cross-Coupling
inferred← citeshttps://doi.org/10.1021/acscatal.9b02952openalex-snapshot
Metallalkenyl, Metallacyclopropene, or Metallallylcarbenoid? Ru-Catalyzed Annulation between Benzoic Acid and Alkyne
inferred← citeshttps://doi.org/10.1021/cr900359copenalex-snapshot
Reactions of Hydrosilanes with Transition Metal Complexes and Characterization of the Products
inferred← citeshttps://doi.org/10.1021/cs401023jopenalex-snapshot
Mechanistic Insights into Carbonyl-Directed Rhodium-Catalyzed Hydroboration: ab Initio Study of a Cyclic γ,δ-Unsaturated Amide
inferred← citeshttps://doi.org/10.1021/cs500613topenalex-snapshot
A Density Functional Theory (DFT) Mechanistic Study of Gold(I)-Catalyzed Alkynylation of the Indole and Pyrrole Substrates, Using a Hypervalent Iodine Reagent
inferred← citeshttps://doi.org/10.1021/ic200053fopenalex-snapshot
New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance
inferred← citeshttps://doi.org/10.1021/ic5003429openalex-snapshot
σ-Bond Activation of Small Molecules and Reactions Catalyzed by Transition-Metal Complexes: Theoretical Understanding of Electronic Processes
inferred← citeshttps://doi.org/10.1021/ic502832jopenalex-snapshot
New Ruthenium Nitrosyl Pincer Complexes Bearing an O2Ligand. Mono-Oxygen Transfer
inferred← citeshttps://doi.org/10.1021/ja040020ropenalex-snapshot
Theoretical Study of Trans-metalation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron
inferred← citeshttps://doi.org/10.1021/ja0451012openalex-snapshot
Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies.
inferred← citeshttps://doi.org/10.1021/ja053528iopenalex-snapshot
d0 Re-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites
inferred← citeshttps://doi.org/10.1021/ja0742885openalex-snapshot
Imidazolium Carboxylates as Versatile and Selective N-Heterocyclic Carbene Transfer Agents: Synthesis, Mechanism, and Applications
inferred← citeshttps://doi.org/10.1021/ja4088264openalex-snapshot
DFT Computational Study of the Methanolytic Cleavage of DNA and RNA Phosphodiester Models Promoted by the Dinuclear Zn(II) Complex of 1,3-Bis(1,5,9-triazacyclododec-1-yl)propane
inferred← citeshttps://doi.org/10.1021/ja5076629openalex-snapshot
Importance of Ligand Exchanges in Pd(II)-Brønsted Acid Cooperative Catalytic Approach to Spirocyclic Rings
inferred← citeshttps://doi.org/10.1021/ja801362eopenalex-snapshot
Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)−Vinyl Complex? Theoretical Study
inferred← citeshttps://doi.org/10.1021/ja9007134openalex-snapshot
Subtle Balance of Ligand Steric Effects in Stille Transmetalation
inferred← citeshttps://doi.org/10.1021/jacs.1c02331openalex-snapshot
Synthesis of Alkenylboronates from N-Tosylhydrazones through Palladium-Catalyzed Carbene Migratory Insertion
inferred← citeshttps://doi.org/10.1021/jacs.8b13679openalex-snapshot
Rational Design of Efficient Amine Reductant Initiators for Amine–Peroxide Redox Polymerization
inferred← citeshttps://doi.org/10.1021/jo060654bopenalex-snapshot
Computational Study on the Reaction Mechanism of Hydrosilylation of Carbonyls Catalyzed by High-Valent Rhenium(V)−Di-oxo Complexes
inferred← citeshttps://doi.org/10.1021/jo501730nopenalex-snapshot
Ligand-Controlled Reactivity, Selectivity, and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones, and Nitriles: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/jo701649mopenalex-snapshot
A DFT Study on the Mechanism of Hydrosilylation of Unsaturated Compounds with Neutral Hydrido(hydrosilylene)tungsten Complex
inferred← citeshttps://doi.org/10.1021/jp054622oopenalex-snapshot
Do B3LYP and CCSD(T) Predict Different Hydrosilylation Mechanisms? Influences of Theoretical Methods and Basis Sets on Relative Energies in Ruthenium−Silylene-Catalyzed Ethylene Hydrosilylation
inferred← citeshttps://doi.org/10.1021/jp500200bopenalex-snapshot
Experimental and Computational Studies on the Mechanism of Zwitterionic Ring-Opening Polymerization of δ-Valerolactone with N-Heterocyclic Carbenes
inferred← citeshttps://doi.org/10.1021/om050128vopenalex-snapshot
Theoretical Study of Cp2Zr-, (MeO)2Zr-, and M(PH3)-Mediated Coupling Reactions of Acetylenes (M = Ni, Pt). Significant Differences between Early- and Late-Transition-Metal Complexes
inferred← citeshttps://doi.org/10.1021/om060307sopenalex-snapshot
Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules
inferred← citeshttps://doi.org/10.1021/om060380iopenalex-snapshot
A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System
inferred← citeshttps://doi.org/10.1021/om0606237openalex-snapshot
Density Functional Characterization of Methane Metathesis in ansa-[Bis(η5-2-indenyl)methane]ML Complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3]
inferred← citeshttps://doi.org/10.1021/om0609158openalex-snapshot
Stereoselective Hydrosilylation of Terminal Alkynes Catalyzed by [Cp*IrCl2]2: A Computational and Experimental Study
inferred← citeshttps://doi.org/10.1021/om0610445openalex-snapshot
[Cp*IrCl2]2-Assisted C⋮C Bond Cleavage with Water: An Experimental and Computational Study
inferred← citeshttps://doi.org/10.1021/om070107wopenalex-snapshot
Density Functional Theory Investigations of the Forbidden Double Insertion of Diazomethane into Zr−C Bonds of Cp2Zr(CH3)2
inferred← citeshttps://doi.org/10.1021/om100153zopenalex-snapshot
Synthesis and Catalytic Reactivity of Bis(alkylzinc)-hydride-di(2-pyridylmethyl)amides
inferred← citeshttps://doi.org/10.1021/om100338sopenalex-snapshot
Synthesis of Dinuclear Zinc Alkynyls and Their Use in Catalytic Silicon−Carbon Bond Formation
inferred← citeshttps://doi.org/10.1021/om1005512openalex-snapshot
Insight into the Mechanism of R−R Reductive Elimination from the Six-Coordinate d6 Complexes L2Pt(R)4 (R = vinyl, Me)
inferred← citeshttps://doi.org/10.1021/om200972eopenalex-snapshot
Theoretical Insight into the Mechanism of CO Inserting into the N–H Bond of the Iron(II) Amido Complex (dmpe)2Fe(H)(NH2): An Unusual Self-Promoted Reaction
inferred← citeshttps://doi.org/10.1021/om300576ropenalex-snapshot
Oxo vs Imido Alkylidene d0-Metal Species: How and Why Do They Differ in Structure, Activity, and Efficiency in Alkene Metathesis?
inferred← citeshttps://doi.org/10.1021/om400768nopenalex-snapshot
Unsaturated Iridium(III) Complexes Supported by a Quinolato–Carboxylato ONO Pincer-Type Ligand: Synthesis, Reactivity, and Catalytic C–H Functionalization
inferred← citeshttps://doi.org/10.1021/om500068mopenalex-snapshot
Control of Chemoselectivity by Coordinated Water and Relative Size of Ligands to Metal Cations of Lewis Acid Catalysts for Cycloaddition of an Oxirane Derivative to an Aldehyde: Theoretical and Experimental Study
inferred← citeshttps://doi.org/10.1021/om700927nopenalex-snapshot
Theoretical Studies of the sp2 versus sp3 C−H Bond Activation Chemistry of 2-Picoline by (C5Me5)2An(CH3)2 Complexes (An = Th, U)
inferred← citeshttps://doi.org/10.1021/om800690topenalex-snapshot
The Effect of a Fourth Binding Site on the Stabilization of Cationic SPS Pincer Palladium Complexes: Experimental, DFT, and Mass Spectrometric Studies
inferred← citeshttps://doi.org/10.1021/om8007103openalex-snapshot
Ti═NR vs Ti−R′ Functional Group Selectivity in Titanium Imido Alkyl Cations from a DFT Perspective
inferred← citeshttps://doi.org/10.1021/om800772gopenalex-snapshot
Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model
inferred← citeshttps://doi.org/10.1039/b600021eopenalex-snapshot
DFT studies of the methyl exchange reaction between Cp 2 M–CH 3 or Cp* 2 M–CH 3 (Cp = C 5 H 5 , Cp* = C 5 Me 5 , M = Y, Sc, Ln) and CH 4 . Does M ionic radius control the reaction?
inferred← citeshttps://doi.org/10.1039/b617425fopenalex-snapshot
Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: reactions of Cp 2 LnR (R = CH 3 , H, SiH 3 ) with SiH 4 and CH 3 –SiH 3
inferred← citeshttps://doi.org/10.1039/b804051fopenalex-snapshot
Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes
inferred← citeshttps://doi.org/10.1039/c0ob01046dopenalex-snapshot
Titanium-mediated rearrangement of cyclopropenylmethyl acetates to (E)-halodienes
inferred← citeshttps://doi.org/10.1039/c2cc16063copenalex-snapshot
Reaction of an alkyne with dinickel-diphenylsilyl complexes. An emissive disilane formed via the consecutive Si–C and Si–Si bond-making processes
inferred← citeshttps://doi.org/10.1039/c6ob00607hopenalex-snapshot
Density functional theory investigation on Pd-catalyzed cross-coupling of azoles with aryl thioethers
inferred← citeshttps://doi.org/10.1039/c8cp07270aopenalex-snapshot
Theoretical analysis of glyoxal condensation with ammonia in aqueous solution
inferred← citeshttps://doi.org/10.1039/d1dt02410hopenalex-snapshot
A phosphine-free Mn( i )-NNS catalyst for asymmetric transfer hydrogenation of acetophenone: a theoretical prediction
inferred← citeshttps://doi.org/10.1039/d1nj02218kopenalex-snapshot
A theoretical study of the hydroboration of α,β-unsaturated carbonyl compounds catalyzed by a metal-free complex and subsequent C–C coupling with acetonitrile
inferred← citeshttps://doi.org/10.1039/d2cp04720aopenalex-snapshot
DFT calculations in solution systems: solvation energy, dispersion energy and entropy
inferred← citeshttps://doi.org/10.1039/d3cp00970jopenalex-snapshot
The entropic penalty for associative reactions and their physical treatment during routine computations
inferred← citeshttps://doi.org/10.1073/pnas.0609454104openalex-snapshot
Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment
inferred← citeshttps://doi.org/10.1139/v06-173openalex-snapshot
Synthesis and coordination chemistry of the diamido-arsine ligand [NAsN] (NAsN = PhAs(CH2SiMe2NPh)2))
inferred← citeshttps://doi.org/10.1139/v09-010openalex-snapshot
Pd/X group interchange in the [Pd(Br)(PH3)(C6H5)(C6H5X)] system — Theoretical insights from the isolobal analogy perspective
inferred← citeshttps://doi.org/10.1246/bcsj.20150119openalex-snapshot
Theoretical and Computational Study of a Complex System Consisting of Transition Metal Element(s): How to Understand and Predict Its Geometry, Bonding Nature, Molecular Property, and Reaction Behavior
inferred← citeshttps://doi.org/10.3390/molecules28020694openalex-snapshot
Theoretical Study of the Reaction Mechanism of Phenol–Epoxy Ring-Opening Reaction Using a Latent Hardening Accelerator and a Reactivity Evaluation by Substituents
inferred← citeshttps://doi.org/10.70675/cb0fe740z3793z489fz8fd6z6f36bc3c0fd0openalex-snapshot
Experimental and theoretical mechanistic studies of transition-metal free and copper-catalyzed reactions
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.