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List of works by Luigi Cavallo

(E)-(Z) Selectivity in 2-Butene Copolymerization by Group 4 Metallocenes. A Combined Density Functional Theory and Molecular Mechanics Study

scientific article published in 1999

(E)−(Z) Selectivity in the Polymerization of 2-Butene Promoted by Ni(II) Brookhart-Type Catalysts

(NHC)Copper(I)-Catalyzed [3+2] Cycloaddition of Azides and Mono- or Disubstituted Alkynes

scientific article published on 01 October 2006

A Combined Experimental and Theoretical Study Examining the Binding ofN-Heterocyclic Carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) Moiety: Insight into Stereoelectronic Differences between Unsaturated and Saturated NHC Ligands

A Comparison of the Performance of the Semiempirical PM6 Method Versus DFT Methods in Ru-Catalyzed Olefin Metathesis

A Density Functional and Molecular Mechanics Study Of β-Hydrogen Transfer in Homogeneous Ziegler−Natta Catalysis

A Molecular Dynamics Study of the First Five Generations of Poly(Propylene Imine) Dendrimers Modified with N-tBoc-L-Phenylalanine

article

A Possible Mechanism for Enantioselectivity in the Chiral Epoxidation of Olefins with [Mn(salen)] Catalysts

scientific article published on 01 January 2001

A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules

scientific article published on 13 December 2018

A Silica-Supported Monoalkylated Tungsten Dioxo Complex Catalyst for Olefin Metathesis

A Site-Selective Doping Strategy of Carbon Anodes with Remarkable K-Ion Storage Capacity

scientific article published on 29 January 2020

A Theoretical Study of Syndiospecific Styrene Polymerization with Cp-Based and Cp-Free Titanium Catalysts. 2. Mechanism of Chain-End Stereocontrol

A combined QM/MM study of ligand substitution enthalpies in the L 2 Fe(CO) 3 , RuCpL 2 Cl, and RuCp*L 2 Cl systems

article published in 1998

A combined mechanistic and computational study of the gold(I)-catalyzed formation of substituted indenes ⬇️

scientific article published on October 20, 2010

A comprehensive mechanistic picture of the isomerizing alkoxycarbonylation of plant oils

scientific article

A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts

scientific article published on 29 September 2015

A computational perspective of olefins metathesis catalyzed by N-heterocyclic carbene ruthenium (pre)catalysts

scientific article published in 2011

A highly selective copper-indium bimetallic electrocatalyst for the electrochemical reduction of aqueous CO2 to CO.

scientific article

A latent ruthenium based olefin metathesis catalyst with a sterically demanding NHC ligand

scientific article published in 2012

A model for the homogeneous isospecific Ziegler-Natta polymerization of olefins: Enantioselectivity in the deuteration and deuteriooligomerization of 1-alkenes

A molecular model for H(2) interactions in aliphatic and aromatic hydrocarbons.

scientific article published on 17 April 2009

A possible model for the stereospecificity in the syndiospecific polymerization of propene with group 4a metallocenes

A possible unified mechanism of like and unlike chain-end stereocontrol for primary propene-coordinated polymerizations

A recurrent Gly43Asp substitution in coagulation Factor X rigidifies its catalytic pocket and impairs catalytic activity and intracellular trafficking

scientific article published on 21 December 2013

A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions.

scientific article published on December 2001

A theoretical view on the thermodynamic cis–trans equilibrium of dihalo ruthenium olefin metathesis (pre-)catalysts

A versatile gold synthon for acetylene C-H bond activation.

scientific article published on 4 October 2010

Ab Initio and Molecular Mechanics Study of Conformational Selectivity of Chlorinated Compounds Adsorbed in the Clathrate Phase of Syndiotactic Polystyrene. The Role of Electrostatic Host-Guest Interactions

article published in 2001

Ab initio assessment of Bi1-xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

scientific article published on 28 April 2017

Accuracy of DLPNO-CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes

scientific article published on 4 September 2015

Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products

scientific article published on 17 January 2017

Accurate energies of hydrogen bonded nucleic acid base pairs and triplets in tRNA tertiary interactions

scientific article

Accurate experimental and theoretical enthalpies of association of TiCl4 with typical Lewis bases used in heterogeneous Ziegler-Natta catalysis.

scientific article

Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato Polymerization Catalysts

scientific article published on 13 November 2012

Activation of hydrogen by palladium(0): formation of the mononuclear dihydride complex trans-[Pd(H)2(IPr)(PCy3)].

scientific article published in January 2009

An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)

scientific article published on 14 June 2016

An Empirical Correction Term to Density Functional Theory for the Description of the TiCl4-Lewis Base Complexes

An atlas of RNA base pairs involving modified nucleobases with optimal geometries and accurate energies

scientific article published on 27 June 2015

Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps.

scientific article published on July 2015

Apixaban Interacts with Haemoglobin: Effects on Its Plasma Levels

scientific article published on 20 September 2018

Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy

scientific article published on 07 June 2018

Aqueous Zinc-Ion Storage in MoS2 by Tuning the Intercalation Energy

scientific article published on 17 April 2019

Ascorbic Acid as a Bifunctional Hydrogen Bond Donor for the Synthesis of Cyclic Carbonates from CO2 under Ambient Conditions

scientific article published on 18 July 2017

Asymmetric Hydroboration of Heteroaryl Ketones by Aluminum Catalysis

scientific article published on 27 November 2019

Back-Skip of the Growing Chain at Model Complexes for the Metallocene Polymerization Catalysis

Bifunctional (cyclopentadienone)iron-tricarbonyl complexes: synthesis, computational studies and application in reductive amination

scientific article published on 15 November 2013

Blue-emitting dinuclear N-heterocyclic dicarbene gold(I) complex featuring a nearly unit quantum yield

scientific article published on 23 January 2012

Breaking the regioselectivity rule for acrylate insertion in the Mizoroki-Heck reaction

scientific article

Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: A Tool for Molecular Mass Prediction

C2-symmetric chiral disulfoxide ligands in rhodium-catalyzed 1,4-addition: from ligand synthesis to the enantioselection pathway

scientific article published on December 2010

COCOMAPS: a web application to analyze and visualize contacts at the interface of biomolecular complexes

CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions

scientific article

CONSRANK: a server for the analysis, comparison and ranking of docking models based on inter-residue contacts

article published in 2014

Catalyst-site-controlled coordination polymerization of polar vinyl monomers to highly syndiotactic polymers

scientific article published in March 2010

Catalytic Role of Nickel in the Decarbonylative Addition of Phthalimides to Alkynes

scientific article published on 30 October 2013

Catalytic deuteration of silanes mediated by N-heterocyclic carbene-Ir(iii) complexes

scientific article published on 22 July 2011

Catalytic α-Arylation of Imines Leading to N-Unprotected Indoles and Azaindoles

scientific article published on 30 March 2016

Cationic Bis‐N‐Heterocyclic Carbene (NHC) Ruthenium Complex: Structure and Application as Latent Catalyst in Olefin Metathesis

scientific article published on 11 September 2014

Chain Propagation and Termination Mechanisms for Polymerization of Conjugated Polar Alkenes by [Al]-Based Frustrated Lewis Pairs

Chemodivergent metathesis of dienynes catalyzed by ruthenium-indenylidene complexes: an experimental and computational study

scientific article published in October 2009

Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols

scientific article published in July 2017

Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].

scientific article published in January 2018

Comparing Ru and Fe-catalyzed olefin metathesis

scientific article published in 2014

Comparing families of olefin polymerization precatalysts using the percentage of buried volume

scientific article published on 13 August 2009

Comparing the enantioselective power of steric and electrostatic effects in transition-metal-catalyzed asymmetric synthesis

scientific article published on December 2010

Comparison of ab Initio and DFT Methods for Studying Chain Propagation and Chain Termination Processes with Group 4 Polymerization Catalysts. 1. Theansa-Bis(cyclopentadienyl)zirconium Catalyst

Comparison of different ruthenium–alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesis

scientific article published in 2011

Complete mechanism of sigma* intramolecular aromatic hydroxylation through O2 activation by a macrocyclic dicopper(I) complex

scientific article published in December 2008

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

scientific article published in January 2018

Computational methods to predict the reactivity of nanoparticles through structure-property relationships

scientific article published on March 2010

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

scientific article published in September 2018

Consequences of the electronic tuning of latent ruthenium-based olefin metathesis catalysts on their reactivity.

scientific article published on 20 August 2015

Constructing Bridges between Computational Tools in Heterogeneous and Homogeneous Catalysis

Control of Chain Walking by Weak Neighboring Group Interactions in Unsymmetrical Catalysts.

scientific article published on 20 December 2017

Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes

Controlling the hydrogenolysis of silica-supported tungsten pentamethyl leads to a class of highly electron deficient partially alkylated metal hydrides† †Electronic supplementary information (ESI) available: Complete experimental and quantum chemic

scientific article published on 30 November 2015

Conversion of actual flue gas CO 2 via cycloaddition to propylene oxide catalyzed by a single-site, recyclable zirconium catalyst

Conversion of racemic alcohols to optically pure amine precursors enabled by catalyst dynamic kinetic resolution: experiment and computation

scientific article published on 08 July 2020

Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production

scientific article

Coordination−Addition Polymerization and Kinetic Resolution of Methacrylamides by Chiral Metallocene Catalysts

article

Coordinatively Unsaturated Ruthenium Complexes As Efficient Alkyne–Azide Cycloaddition Catalysts

Correction to 3D Crumpled Ultrathin 1T MoS2 for Inkjet Printing of Mg-Ion Asymmetric Micro-supercapacitors

scientific article published on 24 September 2020

Coupling of Carbon Dioxide with Epoxides Efficiently Catalyzed by Thioether-Triphenolate Bimetallic Iron(III) Complexes: Catalyst Structure-Reactivity Relationship and Mechanistic DFT Study

Cover Picture: Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation (Angew. Chem. Int. Ed. 11/2019)

article by Rajesh Kancherla et al published 24 January 2019 in Angewandte Chemie International Edition

Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO2 to CO

Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights

scholarly article published December 2017

Cycloalkyl-based unsymmetrical unsaturated (U₂)-NHC ligands: flexibility and dissymmetry in ruthenium-catalysed olefin metathesis

scientific article

Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

scientific article published on 29 January 2013

Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis

scientific article published on 22 February 2012

Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis

scientific article published in 2011

Deconstructing Selectivity in the Gold-Promoted Cyclization of Alkynyl Benzothioamides to Six-Membered Mesoionic Carbene or Acyclic Carbene Complexes

scientific article published on 27 March 2014

Density functional study on the electronic and molecular structure of the hydroformylation catalyst HCo(CO)3

Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study

scientific article published on 01 May 2020

Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System

Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory

Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations

scientific article published in April 2016

Dinuclear Ru-aqua complexes for selective epoxidation catalysis based on supramolecular substrate orientation effects

scientific article published on 3 March 2014

Direct versus ligand-exchange synthesis of [PtAg28(BDT)12(TPP)4]4- nanoclusters: effect of a single-atom dopant on the optoelectronic and chemical properties

scientific article

Do new century catalysts unravel the mechanism of stereocontrol of old Ziegler-Natta catalysts?

scientific article

Doping-Induced Anisotropic Self-Assembly of Silver Icosahedra in [Pt2Ag23Cl7(PPh3)10] Nanoclusters

scientific article published on 9 January 2017

Doubly Bridgedansa-Zirconocenes Based on the Norbornadiene Skeleton: A Quantum Mechanical and Molecular Mechanics Study

Dynamic Properties of Metallocenium Ion Pairs in Solution by Atomistic Simulations

scientific article published on 01 August 2006

Dynamics of the NbCl5-Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co-Catalysts

scientific article published on 23 July 2014

Effects of pathological mutations on the stability of a conserved amino acid triad in retinoschisin

scientific article (publication date: 5 June 2003)

Efficient electrochemical transformation of CO2 to C2/C3 chemicals on benzimidazole-functionalized copper surfaces

Electrolyte Engineering Enables High Stability and Capacity Alloying Anodes for Sodium and Potassium Ion Batteries

scientific article

Electronic Effects in (salen)Mn-Based Epoxidation Catalysts

scientific article published on 01 August 2003

Electronic Effects on Regioselectivity in Styrene Polyinsertion Promoted by Group 4 Catalysts

Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes

Electronic bond tuning with heterocyclic carbenes

scientific article published on 01 May 2013

Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts

scientific article published on 05 July 2019

Enantioselective polymerization of epoxides using biaryl-linked bimetallic cobalt catalysts: a mechanistic study.

scientific article

Enantioselectivity in the Regioirregular Placements and Regiospecificity in the Isospecific Polymerization of Propene with Homogeneous Ziegler-Natta Catalysts

scientific article published in 1994

Energetics and dynamics of the non-natural fluorescent 4AP:DAP base pair

scientific article published on 18 January 2018

Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

scientific article published in May 2013

Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions

Enhanced Carrier Transport and Bandgap Reduction in Sulfur-Modified BiVO4 Photoanodes

Enhancing Charge Carrier Lifetime in Metal Oxide Photoelectrodes through Mild Hydrogen Treatment

Enzymatic Formation of an Artificial Base Pair Using a Modified Purine Nucleoside Triphosphate

scientific article published on 22 October 2020

Erratum to “Understanding the M-(NHC) (NHC = N-heterocyclic carbene) bond” [Coordin. Chem. Rev. 253 (2009) 687–703]

scientific article published in November 2009

Evaluation of an olefin metathesis pre-catalyst with a bulky and electron-rich N-heterocyclic carbene

Evaluation of experimental alkali metal ion-ligand noncovalent bond strengths with DLPNO-CCSD(T) method

scientific article published on 01 July 2019

Experimental and Computational Study of an Unexpected Iron-Catalyzed Carboetherification by Cooperative Metal and Ligand Substrate Interaction and Proton Shuttling.

scientific article published on 26 September 2017

Exploiting Confinement Effects to Tune Selectivity in Cyclooctane Metathesis

Exploiting the interactions between the ruthenium Hoveyda-Grubbs catalyst and Al-modified mesoporous silica: the case of SBA15 vs. KCC-1.

scientific article published on 5 March 2018

Exploring electronic and steric effects on the insertion and polymerization reactivity of phosphinesulfonato Pd(II) catalysts

scientific article published on 21 November 2013

Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT.

scientific article published in May 2013

Exploring the mechanism of Grignard metathesis polymerization of 3-alkylthiophenes

scientific article

Exploring the reactivity of Ru-based metathesis catalysts with a pi-acid ligand trans to the Ru-ylidene bond.

scientific article

Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

scientific article published on 19 May 2017

Flexibility of N-heterocyclic carbene ligands in ruthenium complexes relevant to olefin metathesis and their impact in the first coordination sphere of the metal

scientific article published in March 2010

Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6

scientific article published on 21 January 2015

Frequency and effect of the binding of Mg2+, Mn2+, and Co2+ ions on the guanine base in Watson-Crick and reverse Watson-Crick base pairs

scientific article published in November 2009

From Olefin Metathesis Catalyst to Alcohol Racemization Catalyst in One Step

scientific article published on 12 December 2011

From ruthenium olefin metathesis catalyst to (η5-3-phenylindenyl)hydrido complex via alcoholysis

scientific article published on 16 January 2014

Front Cover: Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides (Chem. Eur. J. 29/2019)

Gas Phase Silver Thermochemistry from First Principles

scientific article published on 07 June 2019

Gas-Phase Thermochemistry of MX3 and M2X6 (M = Sc, Y; X = F, Cl, Br, I) from a Composite Reaction-Based Approach: Homolytic versus Heterolytic Cleavage

scientific article published on 19 November 2020

Generation of Cu–In alloy surfaces from CuInO2 as selective catalytic sites for CO2 electroreduction

article published in 2015

Geometry and Stability of Titanium Chloride Species Adsorbed on the (100) and (110) Cuts of the MgCl2Support of the Heterogeneous Ziegler−Natta Catalysts

Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations

Gold(i)-catalyzed synthesis of furans and pyrroles via alkyne hydration

Gold- and platinum-catalyzed cycloisomerization of enynyl esters versus allenenyl esters: an experimental and theoretical study

scientific article published in January 2009

Golden Carousel in Catalysis: The Cationic Gold/Propargylic Ester Cycle

scientific article published on 01 January 2008

Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods

scientific article published on 29 November 2017

Guidelines To Select the N-Heterocyclic Carbene for the Organopolymerization of Monomers with a Polar Group

Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.

scientific article published on 21 June 2017

Hexafluorobenzene: a powerful solvent for a noncovalent stereoselective organocatalytic Michael addition reaction

scientific article published in 2012

High-speed organocatalytic polymerization of a renewable methylene butyrolactone by a phosphazene superbase

Higher order structural effects stabilizing the reverse Watson-Crick Guanine-Cytosine base pair in functional RNAs.

scientific article published on 10 October 2013

Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex

Highly Efficient and Eco-Friendly Gold-Catalyzed Synthesis of Homoallylic Ketones

How Well Can DFT Reproduce Key Interactions in Ziegler-Natta Systems?

How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?

scientific article published on 01 May 2013

How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

article by Sai V. C. Vummaleti et al published 2016 in Organic chemistry frontiers : an international journal of organic chemistry

How phenyl makes a difference: mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols

Hydride-Shuttling Chain-Transfer Polymerization of Methacrylates Catalyzed by Metallocenium Enolate Metallacycle−Hydridoborate Ion Pairs

scientific article published on 06 January 2011

Hydrogen atom induced magnetic behaviors in two-dimensional materials: insight on origination in the model of α-MoO3

scientific article published on 12 July 2018

Hydrogenation of CO2 -Derived Carbonates and Polycarbonates to Methanol and Diols by Metal-Ligand Cooperative Manganese Catalysis

Identification and characterization of a new family of catalytically highly active imidazolin-2-ylidenes

scientific article

Imine Metathesis Catalyzed by a Silica-Supported Hafnium Imido Complex

scholarly article by Maha A. Aljuhani et al published 4 September 2018 in ACS Catalysis

Impact of Electronic Modification of the Chelating Benzylidene Ligand in cis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts on Their Activity

scientific article published on 27 May 2014

Impact of Interfacial Defects on the Properties of Monolayer Transition Metal Dichalcogenide Lateral Heterojunctions

scientific article published on 23 March 2017

Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations

In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes

scientific article published on 5 April 2016

In silico design of novel NRR electrocatalysts: cobalt-molybdenum alloys

scientific article published on 07 October 2020

In-operando elucidation of bimetallic CoNi nanoparticles during high-temperature CH 4 /CO 2 reaction

Influence of 1,3-Diethers on the Stereospecificity of Propene Polymerization by Supported Ziegler−Natta Catalysts. A Theoretical Investigation on Their Adsorption on (110) and (100) Lateral Cuts of MgCl2Platelets

Influence of π-Ligand Substitutions on the Regiospecificity and Stereospecificity in Isospecific Zirconocenes for Propene Polymerization. A Molecular Mechanics Analysis

Inner-Sphere versus Outer-Sphere Coordination of BF4– in a NHC-Gold(I) Complex

Insertion of Imine into Palladium−Methyl and Palladium−Acyl Bonds. A Density Functional Study

scholarly article by Luigi Cavallo published May 1999 in Journal of the American Chemical Society

Insertion of a N-Heterocyclic Carbene (NHC) into a Platinum−Olefin Bond

Insights into functional-group-tolerant polymerization catalysis with phosphine-sulfonamide palladium(II) complexes

scientific article

Insights into the Catalytic Activity of [Pd(NHC)(cin)Cl] (NHC=IPr, IPrCl , IPrBr ) Complexes in the Suzuki-Miyaura Reaction

Insights into the Halogen Oxidative Addition Reaction to Dinuclear Gold(I) Di(NHC) Complexes

scientific article published on 14 June 2016

Insights into the Impact of Native Defects on the Conductivity of CuVO3 Material for Photovoltaic Application: A First-Principles Computational Study

scientific article published on 20 June 2018

Insights into the decomposition of olefin metathesis precatalysts

scientific article published on 2 June 2014

Interaction of a BulkyN-Heterocyclic Carbene Ligand with Rh(I) and Ir(I). Double C−H Activation and Isolation of Bare 14-Electron Rh(III) and Ir(III) Complexes

scientific article published on 01 March 2005

Introducing a Clustering Step in a Consensus Approach for the Scoring of Protein-Protein Docking Models

scientific article

Inverting the Diastereoselectivity of the Mukaiyama–Michael Addition with Graphite-Based Catalysts

Investigating Alkoxysilane Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler–Natta Catalysts

Investigating Phthalate and 1,3-Diether Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler–Natta Catalysts

Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand

scientific article published in November 2017

Investigation of Surface Alkylation Strategy in SOMC: In Situ Generation of a Silica-Supported Tungsten Methyl Catalyst for Cyclooctane Metathesis

Key Elements in the Structure and Function Relationship of the MgCl2/TiCl4/Lewis Base Ziegler−Natta Catalytic System

Key Interactions in Heterogeneous Ziegler−Natta Catalytic Systems:  Structure and Energetics of TiCl4−Lewis Base Complexes

Kinetics on NiZn Bimetallic Catalysts for Hydrogen Evolution via Selective Dehydrogenation of Methylcyclohexane to Toluene

Lewis pair polymerization by classical and frustrated Lewis pairs: acid, base and monomer scope and polymerization mechanism

scientific article published on 22 May 2012

Ligand Mobility and Solution Structures of the Metallocenium Ion Pairs [Me2C(Cp)(fluorenyl)MCH2SiMe3+···X−] (M = Zr, Hf; X = MeB(C6F5)3, B(C6F5)4)

article

Ligand-Controlled Chemoselective C(acyl)-O Bond vs C(aryl)-C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2)-C(sp3) Cross-Couplings

scientific article published on 20 February 2018

Lithium dendrite-free plating/stripping: a new synergistic lithium ion solvation structure effect for reliable lithium–sulfur full batteries

scientific article published on 01 May 2019

Living propene polymerization with Bis(phenoxy-imine) group 4 metal catalysts: A theoretical study

MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories

scientific article

Major Difference in Visible-Light Photocatalytic Features between Perfect and Self-Defective Ta3N5 Materials: A Screened Coulomb Hybrid DFT Investigation

scholarly article by Moussab Harb et al published 29 August 2014 in Journal of Physical Chemistry C

Manganese Catalyzed Regioselective C–H Alkylation: Experiment and Computation

scientific article published on 08 May 2018

Manganese-Catalyzed Multicomponent Synthesis of Pyrroles through Acceptorless Dehydrogenation Hydrogen Autotransfer Catalysis: Experiment and Computation

scientific article published on 02 January 2019

Mechanism of CO2Fixation by IrI-X Bonds (X = OH, OR, N, C)

Mechanism of Gold-Catalyzed Cycloisomerization of Enynyl Esters

Mechanism of Insertion Polymerization of Allyl Ethers

Mechanism of Intramolecular Rhodium- and Palladium-Catalyzed Alkene Alkoxyfunctionalizations

scientific article published on 13 November 2015

Mechanism of Isotactic Styrene Polymerization with a C6F5-Substituted Bis(phenoxyimine) Titanium System

Mechanism of Propylene Oxide Polymerization Promoted by N-Heterocyclic Olefins

Mechanism of Racemization of Chiral Alcohols Mediated by 16-Electron Ruthenium Complexes

scientific article published on 01 September 2010

Mechanism of Stereocontrol in Methyl Methacrylate Polymerization Promoted byC1-Symmetric Metallocenes

Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

scholarly article by Luigi Cavallo et al published October 2009 in Canadian Journal of Chemistry

Mechanism of n-Butane Hydrogenolysis Promoted by Ta-Hydrides Supported on Silica

Mechanism of the Ru–Allenylidene to Ru–Indenylidene Rearrangement in Ruthenium Precatalysts for Olefin Metathesis

Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Mechanism of the Transmetalation of Organosilanes to Gold

scientific article published on 10 September 2015

Mechanism ofUnlikeStereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II) Catalysts

Mechanisms of Propagation and Termination Reactions in Classical Heterogeneous Ziegler−Natta Catalytic Systems: A Nonlocal Density Functional Study

scientific article published in 1998

Mechanistic Features of Isomerizing Alkoxycarbonylation of Methyl Oleate

scientific article published on 16 October 2012

Mechanistic Insights into the Organopolymerization of N-Methyl N-Carboxyanhydrides Mediated by N-Heterocyclic Carbenes

Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru-based Catalyst and Alcohols

Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Mechanistic insights into the cis-trans isomerization of ruthenium complexes relevant to catalysis of olefin metathesis

scientific article published on December 2010

Mechanistic insights into the double C–H (de)activation route of a Ru-based olefin metathesis catalyst☆

scientific article published in June 2010

Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme.

scientific article published on 22 June 2015

Mechanistic insights on acrylate insertion polymerization

scientific article published in March 2010

Metal-Free Catalytic Asymmetric Fluorination of Keto Esters Using a Combination of Hydrogen Fluoride (HF) and Oxidant: Experiment and Computation

Metathetic Oxidation of 2-Butenes to Acetaldehyde by Molecular Oxygen Using the Single-Site Olefin Metathesis Catalyst (≡SiO)2Mo(═O)2

Mg2+ binding and archaeosine modification stabilize the G15 C48 Levitt base pair in tRNAs

scientific article (publication date: September 2007)

Mixed Phosphite/N-Heterocyclic Carbene Complexes: Synthesis, Characterization and Catalytic Studies

Model catalytic sites for olefin polymerization and diastereoselectivity in the cyclopolymerization of 1,5-hexadiene

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

scientific article published on January 2009

Molecular Mechanics and Stereospecificity in Ziegler−Natta 1,2 andCis-1,4 Polymerizations of Conjugated Dienes

Molecular dynamics characterization of five pathogenic Factor X mutants associated with decreased catalytic activity

article

Molecular mechanics and mechanisms of regulation of the stereospecificity in Ziegler-Natta catalysis

Molecular mechanics and the polymerization mechanism of homogeneous and heterogeneous Ziegler-Natta catalysts

Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

Morphology control of anatase TiO2 for well-defined surface chemistry

scientific article published on 01 May 2018

Moving up and down the Titanium Oxidation State in Ziegler−Natta Catalysis

Multicomponent synthesis of unsymmetrical unsaturated N-heterocyclic carbene precursors and their related transition-metal complexes

scientific article

N-Heterocyclic olefins as initiators for the polymerization of (meth)acrylic monomers: a combined experimental and theoretical approach

N-heterocyclic carbene complexes of au, pd, and pt as effective catalysts in organic synthesis

scientific article published on January 2011

NHC-Copper(I) Halide-Catalyzed Direct Alkynylation of Trifluoromethyl Ketones on Water.

scientific article published on 3 May 2016

Neutral Square-Planar Olefin/Alkyl Platinum(II) Complexes Containing aN,N‘-Imino−Amide Ligand. Experimental and Theoretical Evidence of Relevant π-Back-Donation in the Platinum−Olefin Bond

New Insights on Graphite Anode Stability in Rechargeable Batteries: Li Ion Coordination Structures Prevail over Solid Electrolyte Interphases

Nickel-catalyzed C-N bond activation: activated primary amines as alkylating reagents in reductive cross-coupling

scientific article published on 20 March 2019

Nickel-catalyzed Suzuki-Miyaura cross-couplings of aldehydes

scientific article published on 29 April 2019

Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+

Non-precious bimetallic catalysts for selective dehydrogenation of an organic chemical hydride system

scientific article published in August 2015

Occurrence and stability of lone pair-π and OH-π interactions between water and nucleobases in functional RNAs

scientific article published on 11 May 2020

Occurrence and stability of lone pair-π stacking interactions between ribose and nucleobases in functional RNAs

scientific article

On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

scientific article published on 23 December 2011

On the Mechanism of the Digold(I)-Hydroxide-Catalysed Hydrophenoxylation of Alkynes

scientific article published on 11 December 2015

On the effects of methyl substituents on chelating ligands in models for homogeneous isospecific Ziegler-Natta catalysis

Optically Pure C1-Symmetric Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Asymmetric Olefin Metathesis

scientific article published on 13 November 2020

Organocatalytic Coupling of Bromo-Lactide with Cyclic Ethers and Carbonates to Chiral Bromo-Diesters: NHC or Anion Catalysis?

Organocatalytic conjugate-addition polymerization of linear and cyclic acrylic monomers by N-heterocyclic carbenes: mechanisms of chain initiation, propagation, and termination

scientific article published on 18 November 2013

Organometallic copper I, II or III species in an intramolecular dechlorination reaction

scientific article published on 15 March 2013

Origin of enantioselectivity in the asymmetric Ru-catalyzed metathesis of olefins

scientific article

Origin of the regiochemistry of propene insertion at octahedral column 4 polymerization catalysts: design or serendipity?

scientific article

Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation

scientific article published on 09 January 2019

Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation

article by Rajesh Kancherla et al published 9 January 2019 in Angewandte Chemie

POPS: A fast algorithm for solvent accessible surface areas at atomic and residue level

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Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

scientific article published on 22 March 2017

Parameter optimized surfaces (POPS): analysis of key interactions and conformational changes in the ribosome

scientific article

Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of π-Stacking Interactions in Nucleic Acids

scientific article published on 19 October 2007

Pentacoordinated Organoaluminum Complexes: A Computational Insight

Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions.

scientific article

Phase Inversion Strategy to Flexible Freestanding Electrode: Critical Coupling of Binders and Electrolytes for High Performance Li-S Battery

Photophysics and electrochemistry relevant to photocatalytic water splitting involved at solid–electrolyte interfaces

scholarly article by Tatsuya Shinagawa et al published March 2017 in Journal of Energy Chemistry

Predicting the DNP-SENS efficiency in reactive heterogeneous catalysts from hydrophilicity.

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Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment

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Probing the Mechanism of O2 Activation by a Copper(I) Biomimetic Complex of a C−H Hydroxylating Copper Monooxygenase

scientific article published on 4 May 2009

Probing the Mechanism of the Double C—H (De)Activation Route of a Ru-Based Olefin Metathesis Catalyst

Probing the Validity of the −CH2SiMe3Group as a Model of the Growing Chain in Mechanistic Studies of Olefin Polymerization with Group 4 Catalysts

Promotion of selective pathways in isomerizing functionalization of plant oils by rigid framework substituents

scientific article published on 14 October 2014

Propene Polymerization with the Isospecific, Highly Regioselectiverac-Me2C(3-t-Bu-1-Ind)2ZrCl2/MAO Catalyst. 2. Combined DFT/MM Analysis of Chain Propagation and Chain Release Reactions

Proton-Transfer Polymerization by N-Heterocyclic Carbenes: Monomer and Catalyst Scopes and Mechanism for Converting Dimethacrylates into Unsaturated Polyesters.

scientific article published on 18 January 2016

Quantifying electronic similarities between NHC-gold(i) complexes and their isolobal imidazolium precursors

scientific article published on 01 July 2019

Quantifying the Impact of Relativity and of Dispersion Interactions on the Activation of Molecular Oxygen Promoted by Noble Metal Nanoparticles

Quantum Mechanics Calculations on Rhodamine Dyes Require Inclusion of Solvent Water for Accurate Representation of the Structure

scholarly article by Luigi Cavallo et al published September 2004 in Journal of Physical Chemistry A

Quantum confinement effect of two-dimensional all-inorganic halide perovskites

Radical Intermediates in the Jacobsen - Katsuki Epoxidation

scientific article published on 01 February 2000

Ranking multiple docking solutions based on the conservation of inter‐residue contacts ⬇️

scientific article published on June 17, 2013

Rare-Earth Half-Sandwich Dialkyl and Homoleptic Trialkyl Complexes for Rapid and Stereoselective Polymerization of a Conjugated Polar Olefin

Rational Electrode–Electrolyte Design for Efficient Ammonia Electrosynthesis under Ambient Conditions

Rationalizing current strategies to protect N-heterocyclic carbene-based ruthenium catalysts active in olefin metathesis from C–H (de)activation ⬇️

scientific article published on May 6, 2011

Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functionalElectronic supplementary information (ESI) available: Optimised geometries, bonding energies, final gradients, spin expectation values, and imagin

article by Heiko Jacobsen & Luigi Cavallo published 2004 in Physical Chemistry Chemical Physics

Reactivity ofZandEIsomers, Growing Chain Isomerization, and Chain Transfer Reactions in Ethene/2-Butene Copolymerization by Metallocene-Based Catalysts

Real-time observation of intersystem crossing induced by charge recombination during bimolecular electron transfer reactions

Recognizing the Mechanism of Sulfurized Polyacrylonitrile Cathode Materials for Li–S Batteries and beyond in Al–S Batteries

Regiochemistry of propene insertion with group 4 polymerization catalysts from a theoretical perspective

Regression analysis of properties of [Au(IPr)(CHR2)] complexes

scientific article published on 07 May 2019

Relationship between Regiospecificity and Type of Stereospecificity in Propene Polymerization with Zirconocene-Based Catalysts1

scientific article published in 1997

Replacing thymine with a strongly pairing fifth Base: A combined quantum mechanics and molecular dynamics study

scientific article published on 23 February 2021

Reply to the Comment by Grimme on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions”

Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by Cp*Ir Based Complexes

scientific article published on 28 August 2018

Robust Cross-Linked Stereocomplexes and C60 Inclusion Complexes of Vinyl-Functionalized Stereoregular Polymers Derived from Chemo/Stereoselective Coordination Polymerization

scientific article published on 7 July 2016

Room-Temperature Synthesis of Tetra-ortho-Substituted Biaryls by NHC-Catalyzed Suzuki-Miyaura Couplings

scientific article published on 07 October 2011

Roughening of Copper (100) at Elevated CO Pressure: Cu Adatom and Cluster Formation Enable CO Dissociation

scientific article published on 23 October 2018

Ruthenium Olefin Metathesis Catalysts Containing Fluoride

Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications

SOMC grafting of vanadium oxytriisopropoxide (VO(OiPr)3) on dehydroxylated silica; analysis of surface complexes and thermal restructuring mechanism

scholarly article in RSC Advances, vol. 8 no. 37, 2018

Samb V ca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

scientific article (publication date: May 2009)

SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

scientific article published on 27 June 2016

Selective Metathesis of α-Olefins from Bio-Sourced Fischer–Tropsch Feeds

scientific article published on 26 October 2016

Selective Reduction of CO2 to CH4 by Tandem Hydrosilylation with Mixed Al/B Catalysts

scientific article published on 4 April 2016

Selectivity Switch in the Synthesis of Vinylgold(I) Intermediates

Selectivity in Propene Polymerization with Metallocene Catalysts

scientific article published on 01 April 2000

Shape and Volume of Cavities in Thermoplastic Molecular Sieves Based on Syndiotactic Polystyrene

Silica-Supported Tungsten Carbynes (≡SiO)xW(≡CH)(Me)y (x = 1, y = 2; x = 2, y = 1): New Efficient Catalysts for Alkyne Cyclotrimerization

scientific article published on 2 February 2015

Simple Ligand Modifications as a Key to Playing with the Stability of Cu(I), Cu(II), and Cu(III) Organometallic Complexes

scientific article published on 16 March 2009

Simple activation by acid of latent Ru-NHC-based metathesis initiators bearing 8-quinolinolate co-ligands

scientific article published on 28 January 2016

Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts

Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3

Single-Site Tetracoordinated Aluminum Hydride Supported on Mesoporous Silica. From Dream to Reality!

Single-Step Access to Long-Chain α,ω-Dicarboxylic Acids by Isomerizing Hydroxycarbonylation of Unsaturated Fatty Acids

Site chirality as a messenger in chain-end stereocontrolled propene polymerization

scientific article published in November 2002

Solid-State NMR and DFT Studies on the Formation of Well-Defined Silica-Supported Tantallaaziridines: From Synthesis to Catalytic Application

scientific article published on 27 January 2016

Solution processable metal-organic frameworks for mixed matrix membranes using porous liquids

scientific article published on 10 August 2020

Stability and Cations Coordination of DNA and RNA 14-Mer G-Quadruplexes: A Multiscale Computational Approach

Stereoselectivity and Chemoselectivity in Ziegler−Natta Polymerizations of Conjugated Dienes. 1. Monomers with Low-Energy s-Cisη4Coordination§

Stereoselectivity and Chiral Recognition in Copper(I) Olefin Complexes with a Chiral Diamine

scientific article published on 01 April 2000

Stereoselectivity and chemoselectivity in Ziegler–Natta polymerization of conjugated dienes. 2. Mechanism for 1,2 syndiotactic polymerization of diene monomers with high energy s-cis η4 coordination

Stereoselectivity in Metallocene-Catalyzed Coordination Polymerization of Renewable Methylene Butyrolactones: From Stereo-random to Stereo-perfect Polymers

scientific article published on 23 April 2012

Stereospecificity in Metallocene Catalyzed Acrylate Polymerizations: The Chiral Orientation of the Growing Chain Selects Its Own Chain End Enantioface

scientific article published on 01 December 2006

Steric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand

article by Albert Poater et al published 2013 in Procedia Computer Science

Steric and Electronic Parameters of a Bulky yet Flexible N-Heterocyclic Carbene: 1,3-Bis(2,6-bis(1-ethylpropyl)phenyl)imidazol-2-ylidene (IPent)

Steric and electronic effects in the bonding of N-heterocyclic ligands to transition metals

Steric and electronic properties of N-heterocyclic carbenes (NHC): a detailed study on their interaction with Ni(CO)4.

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Structural analogies between homogeneous and heterogeneous catalysts for the stereospecific polymerization of 1-alkenes

Structural and Energetic Impact of Non-Natural 7-Deaza-8-Azaadenine and Its 7-Substituted Derivatives on H-Bonding Potential with Uracil in RNA Molecules

scientific article published on 21 September 2015

Structural and Energetic Impact of Non-natural 7-Deaza-8-azaguanine, 7-Deaza-8-azaisoguanine, and Their 7-Substituted Derivatives on Hydrogen-Bond Pairing with Cytosine and Isocytosine

scientific article published on 19 July 2019

Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core

scientific article published on 21 June 2016

Structural basis for the recognition in an idiotype-anti-idiotype antibody complex related to celiac disease.

scientific article

Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site

scientific article

Structure and bonding in monomeric iron(III) complexes with terminal oxo and hydroxo ligands

scientific article published in February 2006

Structure–Activity Relationship To Screen Ni–Bisphosphine Complexes for the Oxidative Coupling of CO2 and Ethylene

Substrate Lattice-Guided Seed Formation Controls the Orientation of 2D Transition-Metal Dichalcogenides.

scientific article published on 7 August 2017

Suitable Fundamental Properties of TaVON Material for Visible-Light-Driven Photocatalysis: A DFT Study

scholarly article by Moussab Harb & Luigi Cavallo published 30 November 2016 in ACS Omega

Supramolecular Water Oxidation with Ru-bda-Based Catalysts

scientific article published on 05 November 2014

Switchable Diastereoselectivity in the Fluoride-Promoted Vinylogous Mukaiyama-Michael Reaction of 2-[(Trimethylsilyl)oxy]furan Catalyzed by Crown Ethers.

scientific article published on 31 May 2017

Syndioselective MMA Polymerization by Group 4 Constrained Geometry Catalysts: A Combined Experimental and Theoretical Study

article by Yalan Ning et al published 14 October 2008 in Macromolecules

Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex

scientific article published in November 2018

Synthesis and Reactivity of Ruthenium Phosphite Indenylidene Complexes

scientific article published on 16 October 2012

Synthesis and characterization of a homogeneous and silica supported homoleptic cationic tungsten(vi) methyl complex: application in olefin metathesis

scientific article published in September 2016

Synthesis and reactivity of [Au(NHC)(Bpin)] complexes

scientific article published on 01 June 2019

Synthesis of 3-Fluoro-3-aryl Oxindoles: Direct Enantioselective α Arylation of Amides

scientific article published on 06 February 2012

Synthesis, Structure and Catalytic Activity of NHC-Ag(I) Carboxylate Complexes

scientific article published on 2 August 2016

Synthesis, structural studies and ligand influence on the stability of aryl-NHC stabilised trimethylaluminium complexes

scientific article published on 27 February 2015

Tailoring the Crystal Structure of Nanoclusters Unveiled High Photoluminescence via Ion Pairing

Tethering Metal Ions to Photocatalyst Particulate Surfaces by Bifunctional Molecular Linkers for Efficient Hydrogen Evolution

scientific article published on 19 August 2014

The "innocent" role of Sc(3+) on a non-heme Fe catalyst in an O2 environment

scientific article

The Comparison between Single Atom Catalysis and Surface Organometallic Catalysis

scientific article published on 15 October 2019

The D173G mutation in ADAMTS-13 causes a severe form of congenital thrombotic thrombocytopenic purpura. A clinical, biochemical and in silico study.

scientific article

The Doping Effect of Fluorinated Aromatic Solvents on the Rate of Ruthenium-Catalysed Olefin Metathesis

scholarly article by Cezary Samojłowicz et al published 29 September 2011 in Chemistry—A European Journal

The Elusive Mechanism of Olefin Metathesis Promoted by (NHC)Ru-Based Catalysts: A Trade between Steric, Electronic, and Solvent Effects

scientific article published on 01 October 2006

The Isolation of [Pd{OC(O)H}(H)(NHC)(PR3)] (NHC = N-Heterocyclic Carbene) and Its Role in Alkene and Alkyne Reductions Using Formic Acid

scientific article published on 14 January 2013

The Pivotal Role of Symmetry in the Ruthenium-Catalyzed Ring-Closing Metathesis of Olefins

scientific article published on 15 June 2011

The Quest for Converting Biorenewable Bifunctional α-Methylene-γ-butyrolactone into Degradable and Recyclable Polyester: Controlling Vinyl-Addition/Ring-Opening/Cross-Linking Pathways.

scientific article published on 4 October 2016

The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis

scientific article published on 10 September 2014

The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

scientific article published in 1997

The activation mechanism of Fe-based olefin metathesis catalysts

scientific article published in August 2014

The activation mechanism of Ru-indenylidene complexes in olefin metathesis

scientific article published on 25 April 2013

The activity of indenylidene derivatives in olefin metathesis catalysts

The anticancer activity of an air-stable Pd(I)-NHC (NHC = N-heterocyclic carbene) dimer

scientific article published on 14 September 2020

The driving force role of ruthenacyclobutanes

scientific article published on 7 February 2015

The intriguing modeling of cis-trans selectivity in ruthenium-catalyzed olefin metathesis

scientific article published on 11 January 2011

The structure and binding mode of citrate in the stabilization of gold nanoparticles

scientific article

Theoretical Characterization of the H-Bonding and Stacking Potential of Two Nonstandard Nucleobases Expanding the Genetic Alphabet

scientific article published on 16 February 2016

Theoretical Investigation of Active Sites at the Corners of MgCl2 Crystallites in Supported Ziegler–Natta Catalysts

Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes

Theoretical Study of Syndiospecific Styrene Polymerization with Cp-Based and Cp-Free Titanium Catalysts. 1. Mechanism of Chain Propagation

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties.

scientific article published on 2 March 2018

Theoretical insights into dehydrogenative chemisorption of alkylaromatics on Pt(1 0 0) and Ni(1 0 0)

Thermodynamics of Formation of Uncovered and Dimethyl Ether-Covered MgCl2 Crystallites. Consequences in the Structure of Ziegler–Natta Heterogeneous Catalysts

Thermodynamics of N-Heterocyclic Carbene Dimerization: The Balance of Sterics and Electronics

Thermoplastic Molecular Sieves

Titelbild: Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation (Angew. Chem. 11/2019)

article by Rajesh Kancherla et al published 24 January 2019 in Angewandte Chemie

Toward a Catalytic Cycle for the Mn−Salen Mediated Alkene Epoxidation: A Computational Approach

scientific article published on 01 March 2004

Toward a Unified Model Explaining Heterogeneous Ziegler–Natta Catalysis

Toward better understanding of the support effect: Test cases for CO dissociation on Fe n /TiO 2 (1 1 0), n = 4, 5

Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory

scientific article published on 24 December 2018

Towards the online computer-aided design of catalytic pockets

scientific article published on 02 September 2019

Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

scientific article published on 12 June 2017

Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods

scientific article

Tungsten(VI) Carbyne/Bis(carbene) Tautomerization Enabled by N-Donor SBA15 Surface Ligands: A Solid-State NMR and DFT Study

scientific article published on 11 August 2016

Tuning the electronic properties by width and length modifications of narrow- diameter carbon nanotubes for nanomedicine

scientific article

Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint

scientific article

Understanding Tantalum-Catalyzed Ethylene Trimerization: When Things Go Wrong

scholarly article by Yin Chen et al published 21 May 2013 in ACS Catalysis

Understanding the M(NHC) (NHC=N-heterocyclic carbene) bond

scientific article published in March 2009

Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides

scientific article published on 08 April 2019

Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides

Unraveling the New Role of an Ethylene Carbonate Solvation Shell in Rechargeable Metal Ion Batteries

scientific article

Unusual C–C Bond Cleavage in the Formation of Amine-Bis(phenoxy) Group 4 Benzyl Complexes: Mechanism of Formation and Application to Stereospecific Polymerization

Unusual NHC-Iridium(I) Complexes and Their Use in the Intramolecular Hydroamination of Unactivated Aminoalkenes

scientific article published on 5 April 2016

Using a consensus approach based on the conservation of inter-residue contacts to rank CAPRI models

scientific article published on 17 October 2013

Using sodium acetate for the synthesis of [Au(NHC)X] complexes

scientific article published on 02 July 2020

Vapour pressures of fluorocarbons in polyols, polyamines and polycarboxyls

Variation of the Sterical Properties of the N-Heterocyclic Carbene Coligand in Thermally Triggerable Ruthenium-Based Olefin Metathesis Precatalysts/Initiators

Vibrational Fingerprints of Low-Lying Pt(n)P(2n) (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

scientific article published on 13 November 2015

Well-Defined Silica Grafted Molybdenum Bis(imido) Catalysts for Imine Metathesis Reactions

Well-Defined Surface Species [(≡Si—O—)W(═O)Me3] Prepared by Direct Methylation of [(≡Si—O—)W(═O)Cl3], a Catalyst for Cycloalkane Metathesis and Transformation of Ethylene to Propylene

Well-defined silica supported aluminum hydride: another step towards the utopian single site dream?

scientific article published on 20 July 2015

What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes?

scientific article published on 16 February 2015

Ziegler-Natta catalytic systems

[OSSO]-Type Iron(III) Complexes for the Low-Pressure Reaction of Carbon Dioxide with Epoxides: Catalytic Activity, Reaction Kinetics, and Computational Study

[Pd(IPr*)(cinnamyl)Cl]: An Efficient Pre-catalyst for the Preparation of Tetra-ortho-substituted Biaryls by Suzuki-Miyaura Cross-Coupling

scientific article published on 13 March 2012

[Pd(NHC)(allyl)Cl] Complexes: Synthesis and Determination of the NHC Percent Buried Volume (%Vbur) Steric Parameter

[{Au(IPr)}2(μ-OH)]X complexes: synthetic, structural and catalytic studies

scientific article

cis/trans Coordination in Olefin Metathesis by Static and Molecular Dynamic DFT Calculations

scientific article published on 25 May 2014

π-Acidity and π-basicity of N-heterocyclic carbene ligands. A computational assessment

π-Face Donation from the Aromatic N-Substituent of N-Heterocyclic Carbene Ligands to Metal and Its Role in Catalysis

scientific article published on 04 May 2012

“Living” Propene Polymerization with Bis(phenoxyimine) Group 4 Metal Catalysts: New Strategies and Old Concepts

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