Luigi Cavallo

Luigi Cavallo's AcademicInfluence.com Rankings

Luigi Cavallo

Chemistry

#2074

World Rank

#2925

Historical Rank

Organic Chemistry

#295

World Rank

#360

Historical Rank

chemistry Degrees

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Chemistry

Luigi Cavallo's Degrees

PhD Chemistry University of Turin
Bachelors Chemistry University of Turin

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Luigi Cavallo's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Selectivity in propene polymerization with metallocene catalysts. (2000) (927)
SambVca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands (2009) (574)
Understanding the M(NHC) (NHC = N-heterocyclic carbene) bond (2009) (539)
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps (2016) (470)
Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System (2008) (441)
Steric and electronic properties of N-heterocyclic carbenes (NHC): a detailed study on their interaction with Ni(CO)4. (2005) (431)
Towards the online computer-aided design of catalytic pockets (2019) (398)
A highly selective copper-indium bimetallic electrocatalyst for the electrochemical reduction of aqueous CO2 to CO. (2015) (396)
Steric and electronic effects in the bonding of N-heterocyclic ligands to transition metals (2005) (345)
A Combined Experimental and Theoretical Study Examining the Binding of N-Heterocyclic Carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) Moiety: Insight into Stereoelectronic Differences between Unsaturated and Saturated NHC Ligands (2003) (310)
Cu–Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO2 to CO (2016) (310)
(NHC)Copper(I)-catalyzed [3+2] cycloaddition of azides and mono- or disubstituted alkynes. (2006) (292)
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)]. (2018) (277)
The Journal of Chemical Physics 144, 134702 (2016) SupInfo (2016) (263)
2D Nanomaterials for Photocatalytic Hydrogen Production (2019) (263)
Aqueous Zinc-Ion Storage in MoS2 by Tuning the Intercalation Energy. (2019) (254)
Synthetic and Structural Studies of (NHC)Pd(allyl)Cl Complexes (NHC = N-heterocyclic carbene) (2004) (232)
POPS: a fast algorithm for solvent accessible surface areas at atomic and residue level (2003) (229)
High-valence metals improve oxygen evolution reaction performance by modulating 3d metal oxidation cycle energetics (2020) (217)
COCOMAPS: a web application to analyze and visualize contacts at the interface of biomolecular complexes (2011) (217)
Interaction of a bulky N-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. (2005) (210)
Golden carousel in catalysis: the cationic gold/propargylic ester cycle. (2008) (210)
The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study (1997) (203)
MoS2 Polymorphic Engineering Enhances Selectivity in the Electrochemical Reduction of Nitrogen to Ammonia (2019) (191)
Mechanism of ruthenium-catalyzed olefin metathesis reactions from a theoretical perspective. (2002) (186)
The structure and binding mode of citrate in the stabilization of gold nanoparticles. (2017) (173)
Do new century catalysts unravel the mechanism of stereocontrol of old Ziegler-Natta catalysts? (2004) (173)
Thermodynamics of N-heterocyclic Carbene Dimerization: The Balance of Sterics and Electronics (2008) (171)
Rational Electrode–Electrolyte Design for Efficient Ammonia Electrosynthesis under Ambient Conditions (2018) (162)
Lewis pair polymerization by classical and frustrated Lewis pairs: acid, base and monomer scope and polymerization mechanism. (2012) (157)
Recognizing the Mechanism of Sulfurized Polyacrylonitrile Cathode Materials for Li–S Batteries and beyond in Al–S Batteries (2018) (152)
Comparing the enantioselective power of steric and electrostatic effects in transition-metal-catalyzed asymmetric synthesis. (2010) (152)
New Insights on Graphite Anode Stability in Rechargeable Batteries: Li Ion Coordination Structures Prevail over Solid Electrolyte Interphases (2018) (150)
Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes (2007) (146)
[Pd(IPr*)(cinnamyl)Cl]: an efficient pre-catalyst for the preparation of tetra-ortho-substituted biaryls by Suzuki-Miyaura cross-coupling. (2012) (145)
Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study. (2017) (140)
π-Acidity and π-basicity of N-heterocyclic carbene ligands. A computational assessment (2006) (140)
The Comparison between Single Atom Catalysis and Surface Organometallic Catalysis. (2020) (138)
Flexibility of N-heterocyclic carbene ligands in ruthenium complexes relevant to olefin metathesis and their impact in the first coordination sphere of the metal. (2010) (136)
Key Elements in the Structure and Function Relationship of the MgCl2/TiCl4/Lewis Base Ziegler−Natta Catalytic System (2007) (126)
Prediction of homoprotein and heteroprotein complexes by protein docking and template‐based modeling: A CASP‐CAPRI experiment (2016) (126)
Shape and volume of cavities in thermoplastic molecular sieves based on syndiotactic polystyrene (2001) (122)
Ascorbic Acid as a Bifunctional Hydrogen Bond Donor for the Synthesis of Cyclic Carbonates from CO2 under Ambient Conditions (2017) (114)
Mechanistic features of isomerizing alkoxycarbonylation of methyl oleate. (2012) (113)
Selective Reduction of CO2 to CH4 by Tandem Hydrosilylation with Mixed Al/B Catalysts. (2016) (113)
Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions. (2018) (110)
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. (2018) (108)
Gold- and platinum-catalyzed cycloisomerization of enynyl esters versus allenenyl esters: an experimental and theoretical study. (2009) (104)
The elusive mechanism of olefin metathesis promoted by (NHC)Ru-based catalysts: a trade between steric, electronic, and solvent effects. (2006) (103)
Site-Selective Doping Strategy of Carbon Anodes with Remarkable K-Ion Storage Capacity. (2020) (103)
Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production. (2015) (103)
Geometry and stability of titanium chloride species adsorbed on the (100) and (110) cuts of the MgCl2 support of the heterogeneous Ziegler-Natta catalysts (2000) (102)
New Insight on the Role of Electrolyte Additives in Rechargeable Lithium Ion Batteries (2019) (101)
Parameter optimized surfaces (POPS): analysis of key interactions and conformational changes in the ribosome (2002) (100)
Selectivity Switch in the Synthesis of Vinylgold(I) Intermediates (2011) (99)
Electrolyte Engineering Enables High Stability and Capacity Alloying Anodes for Sodium and Potassium Ion Batteries (2020) (99)
Synthesis of 3-fluoro-3-aryl oxindoles: direct enantioselective α arylation of amides. (2012) (99)
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization (2018) (98)
A possible model for the stereospecificity in the syndiospecific polymerization of propene with group 4a metallocenes (1991) (97)
Solution processable metal–organic frameworks for mixed matrix membranes using porous liquids (2020) (96)
[{Au(IPr)}2(μ-OH)]X complexes: synthetic, structural and catalytic studies. (2011) (96)
Hydrogenation of CO2 -Derived Carbonates and Polycarbonates to Methanol and Diols by Metal-Ligand Cooperative Manganese Catalysis. (2018) (93)
Origin of enantioselectivity in the asymmetric Ru-catalyzed metathesis of olefins. (2004) (92)
Bifunctional (cyclopentadienone)iron-tricarbonyl complexes: synthesis, computational studies and application in reductive amination. (2013) (92)
Blue-emitting dinuclear N-heterocyclic dicarbene gold(I) complex featuring a nearly unit quantum yield. (2012) (90)
The activation mechanism of Ru-indenylidene complexes in olefin metathesis. (2013) (89)
The Quest for Converting Biorenewable Bifunctional α-Methylene-γ-butyrolactone into Degradable and Recyclable Polyester: Controlling Vinyl-Addition/Ring-Opening/Cross-Linking Pathways. (2016) (88)
A comprehensive mechanistic picture of the isomerizing alkoxycarbonylation of plant oils. (2014) (88)
Mechanistic insights on acrylate insertion polymerization. (2010) (88)
Moving up and down the Titanium Oxidation State in Ziegler−Natta Catalysis (2011) (87)
Enhancing Charge Carrier Lifetime in Metal Oxide Photoelectrodes through Mild Hydrogen Treatment (2017) (87)
Structure and phase regulation in MoxC (α-MoC1-x/β-Mo2C) to enhance hydrogen evolution (2019) (87)
Quantum-Dot-Derived Catalysts for CO2 Reduction Reaction (2019) (84)
Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations (1998) (82)
Mixed Phosphite/N-Heterocyclic Carbene Complexes: Synthesis, Characterization and Catalytic Studies (2010) (81)
Theoretical Investigation of Active Sites at the Corners of MgCl2 Crystallites in Supported Ziegler–Natta Catalysts (2012) (80)
Substrate Lattice-Guided Seed Formation Controls the Orientation of 2D Transition-Metal Dichalcogenides. (2017) (80)
Identification and characterization of a new family of catalytically highly active imidazolin-2-ylidenes. (2008) (80)
Phenanthroline Covalent Organic Framework Electrodes for High-Performance Zinc-Ion Supercapattery (2020) (79)
[OSSO]-Type Iron(III) Complexes for the Low-Pressure Reaction of Carbon Dioxide with Epoxides: Catalytic Activity, Reaction Kinetics, and Computational Study (2018) (78)
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. (2013) (77)
A multicomponent synthesis of stereodefined olefins via nickel catalysis and single electron/triplet energy transfer (2019) (77)
Toward a Unified Model Explaining Heterogeneous Ziegler–Natta Catalysis (2015) (77)
Accuracy of DLPNO-CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes. (2015) (77)
In-operando elucidation of bimetallic CoNi nanoparticles during high-temperature CH 4 /CO 2 reaction (2017) (76)
Room-temperature synthesis of tetra-ortho-substituted biaryls by NHC-catalyzed Suzuki-Miyaura couplings. (2011) (75)
Accurate energies of hydrogen bonded nucleic acid base pairs and triplets in tRNA tertiary interactions (2006) (75)
Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint. (2014) (75)
Organocatalytic conjugate-addition polymerization of linear and cyclic acrylic monomers by N-heterocyclic carbenes: mechanisms of chain initiation, propagation, and termination. (2013) (74)
Mg2+ binding and archaeosine modification stabilize the G15 C48 Levitt base pair in tRNAs. (2007) (74)
Assessing the pKa -Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study (2018) (74)
The doping effect of fluorinated aromatic solvents on the rate of ruthenium-catalysed olefin metathesis. (2011) (74)
Mechanisms of Propagation and Termination Reactions in Classical Heterogeneous Ziegler−Natta Catalytic Systems: A Nonlocal Density Functional Study (1998) (72)
Modeling the structure‐property relationships of nanoneedles: A journey toward nanomedicine (2009) (71)
Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment (2019) (71)
Thermoplastic Molecular Sieves (2000) (71)
Electronic effects in (salen)Mn-based epoxidation catalysts. (2003) (70)
Coordinatively unsaturated ruthenium complexes as efficient alkyne-azide cycloaddition catalysts (2012) (70)
Living propene polymerization with bis(phenoxyimine) group 4 metal catalysts: New strategies and old concepts (2004) (69)
Supramolecular water oxidation with Ru-bda-based catalysts. (2014) (68)
[Pd(NHC)(allyl)Cl] Complexes: Synthesis and Determination of the NHC Percent Buried Volume (%Vbur) Steric Parameter (2009) (68)
Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation. (2019) (68)
N-heterocyclic carbene copper(I) catalysed N-methylation of amines using CO2. (2015) (68)
Chain Propagation and Termination Mechanisms for Polymerization of Conjugated Polar Alkenes by [Al]-Based Frustrated Lewis Pairs (2014) (68)
Molecular-Scale Interfacial Model for Predicting Electrode Performance in Rechargeable Batteries (2019) (68)
Enantioselective polymerization of epoxides using biaryl-linked bimetallic cobalt catalysts: a mechanistic study. (2013) (67)
Gold(I)-catalyzed synthesis of furans and pyrroles via alkyne hydration (2011) (67)
Magnesium-Catalyzed Hydroboration of Terminal and Internal Alkynes. (2019) (67)
The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis. (2014) (67)
Generation of Cu–In alloy surfaces from CuInO2 as selective catalytic sites for CO2 electroreduction (2015) (67)
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 MgCl2 platelets (2000) (66)
Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex (2018) (66)
3D Crumpled Ultrathin 1T MoS2 for Inkjet Printing of Mg-Ion Asymmetric Micro-supercapacitors (2020) (66)
Doping-Induced Anisotropic Self-Assembly of Silver Icosahedra in [Pt2Ag23Cl7(PPh3)10] Nanoclusters. (2017) (66)
Site chirality as a messenger in chain-end stereocontrolled propene polymerization. (2002) (65)
Mechanistic insights into the cis-trans isomerization of ruthenium complexes relevant to catalysis of olefin metathesis. (2010) (65)
Coupling of Carbon Dioxide with Epoxides Efficiently Catalyzed by Thioether‐Triphenolate Bimetallic Iron(III) Complexes: Catalyst Structure–Reactivity Relationship and Mechanistic DFT Study (2016) (65)
Mechanistic Study of Suzuki–Miyaura Cross‐Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts (2018) (63)
Thermodynamics of Formation of Uncovered and Dimethyl Ether-Covered MgCl2 Crystallites. Consequences in the Structure of Ziegler–Natta Heterogeneous Catalysts (2011) (62)
Electrolyte‐Mediated Stabilization of High‐Capacity Micro‐Sized Antimony Anodes for Potassium‐Ion Batteries (2021) (61)
Breaking the regioselectivity rule for acrylate insertion in the Mizoroki–Heck reaction (2011) (61)
Key Interactions in Heterogeneous Ziegler−Natta Catalytic Systems: Structure and Energetics of TiCl4−Lewis Base Complexes (2007) (61)
A possible mechanism for enantioselectivity in the chiral epoxidation of olefins with. (2001) (60)
Dynamics of the NbCl5-catalyzed cycloaddition of propylene oxide and CO2 : assessing the dual role of the nucleophilic Co-catalysts. (2014) (59)
Exploring the reactivity of Ru-based metathesis catalysts with a pi-acid ligand trans to the Ru-ylidene bond. (2009) (58)
RELATIONSHIP BETWEEN REGIOSPECIFICITY AND TYPE OF STEREOSPECIFICITY IN PROPENE POLYMERIZATION WITH ZIRCONOCENE-BASED CATALYSTS (1997) (58)
Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations (2011) (58)
On the accuracy of DFT methods in reproducing ligand substitution energies for transition metal complexes in solution: the role of dispersive interactions. (2012) (57)
Model-Based Design of Graphite-Compatible Electrolytes in Potassium-Ion Batteries (2020) (57)
Origin of the regiochemistry of propene insertion at octahedral column 4 polymerization catalysts: design or serendipity? (2003) (57)
How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis? (2013) (56)
Mechanism of racemization of chiral alcohols mediated by 16-electron ruthenium complexes. (2010) (56)
An atlas of RNA base pairs involving modified nucleobases with optimal geometries and accurate energies (2015) (56)
Selective Metathesis of α-Olefins from Bio-Sourced Fischer–Tropsch Feeds (2016) (56)
Phase Inversion Strategy to Flexible Freestanding Electrode: Critical Coupling of Binders and Electrolytes for High Performance Li–S Battery (2018) (56)
Turning a Methanation Co Catalyst into an In–Co Methanol Producer (2019) (56)
Control of Chain Walking by Weak Neighboring Group Interactions in Unsymmetrical Catalysts. (2017) (55)
Model catalytic sites for olefin polymerization and diastereoselectivity in the cyclopolymerization of 1,5-hexadiene (1993) (55)
Unraveling the New Role of an Ethylene Carbonate Solvation Shell in Rechargeable Metal Ion Batteries (2020) (55)
Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics (1999) (54)
Insights into the decomposition of olefin metathesis precatalysts. (2014) (54)
A computational perspective of olefins metathesis catalyzed by N-heterocyclic carbene ruthenium (pre)catalysts (2011) (54)
Manganese-Salen Complexes as Oxygen-Transfer Agents in Catalytic Epoxidations − A Density Functional Study of Mechanistic Aspects (2003) (54)
Enantioselectivity in the Regioirregular Placements and Regiospecificity in the Isospecific Polymerization of Propene with Homogeneous Ziegler-Natta Catalysts (1994) (54)
Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations (2020) (53)
An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN) (2016) (53)
A versatile gold synthon for acetylene C-H bond activation. (2010) (53)
π-Face donation from the aromatic N-substituent of N-heterocyclic carbene ligands to metal and its role in catalysis. (2012) (53)
Interfacial Model Deciphering High‐Voltage Electrolytes for High Energy Density, High Safety, and Fast‐Charging Lithium‐Ion Batteries (2021) (52)
Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts (2017) (52)
Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato Polymerization Catalysts (2012) (52)
Buried Volume Analysis for Propene Polymerization Catalysis Promoted by Group 4 Metals: A Tool for Molecular Mass Prediction (2015) (52)
Mechanistic insights into the double C–H (de)activation route of a Ru-based olefin metathesis catalyst (2010) (52)
Propene Polymerization with the Isospecific, Highly Regioselective rac-Me2C(3-t-Bu-1-Ind)2ZrCl2/MAO Catalyst. 2. Combined DFT/MM Analysis of Chain Propagation and Chain Release Reactions (2001) (51)
Tailoring the Crystal Structure of Nanoclusters Unveiled High Photoluminescence via Ion Pairing (2018) (51)
Nickel-catalyzed C–N bond activation: activated primary amines as alkylating reagents in reductive cross-coupling† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc00783k (2019) (51)
Catalyst-site-controlled coordination polymerization of polar vinyl monomers to highly syndiotactic polymers. (2010) (50)
Synthesis and Reactivity of Ruthenium Phosphite Indenylidene Complexes (2012) (50)
Comparison of different ruthenium-alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesis. (2011) (50)
C2-symmetric chiral disulfoxide ligands in rhodium-catalyzed 1,4-addition: from ligand synthesis to the enantioselection pathway. (2010) (50)
Multicomponent synthesis of unsymmetrical unsaturated N-heterocyclic carbene precursors and their related transition-metal complexes. (2013) (50)
Concepts for stereoselective acrylate insertion. (2013) (50)
Computational methods to predict the reactivity of nanoparticles through structure–property relationships (2010) (49)
N-heterocyclic carbene complexes of au, pd, and pt as effective catalysts in organic synthesis. (2011) (49)
Inverting the Diastereoselectivity of the Mukaiyama–Michael Addition with Graphite-Based Catalysts (2014) (49)
How phenyl makes a difference : mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols (2014) (48)
Chemodivergent metathesis of dienynes catalyzed by ruthenium-indenylidene complexes: an experimental and computational study. (2009) (48)
A combined mechanistic and computational study of the gold(I)-catalyzed formation of substituted indenes. (2011) (48)
Back-Skip of the Growing Chain at Model Complexes for the Metallocene Polymerization Catalysis (1996) (48)
From olefin metathesis catalyst to alcohol racemization catalyst in one step. (2012) (48)
Occurrence and stability of lone pair–π stacking interactions between ribose and nucleobases in functional RNAs (2017) (48)
Hexafluorobenzene: a powerful solvent for a noncovalent stereoselective organocatalytic Michael addition reaction. (2012) (48)
Rationalizing current strategies to protect N-heterocyclic carbene-based ruthenium catalysts active in olefin metathesis from C-H (de)activation. (2011) (48)
Highly Efficient and Eco-Friendly Gold-Catalyzed Synthesis of Homoallylic Ketones (2014) (47)
Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions (2017) (47)
Stereoselectivity in metallocene-catalyzed coordination polymerization of renewable methylene butyrolactones: from stereo-random to stereo-perfect polymers. (2012) (47)
A Density Functional and Molecular Mechanics Study Of β-Hydrogen Transfer in Homogeneous Ziegler-Natta Catalysis (1996) (47)
Molecular Engineering of Covalent Organic Framework Cathodes for Enhanced Zinc‐Ion Batteries (2021) (46)
Manganese Catalyzed Regioselective C-H Alkylation: Experiment and Computation. (2018) (46)
Conversion of actual flue gas CO2 via cycloaddition to propylene oxide catalyzed by a single-site, recyclable zirconium catalyst (2017) (46)
A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions. (2001) (45)
Model-Based Design of Stable Electrolytes for Potassium Ion Batteries (2020) (45)
Engineering Sodium-Ion Solvation Structure to Stabilize Sodium Anode: Universal Strategy for Fast-charging and Safer Sodium-ion Batteries. (2020) (45)
Additives Engineered Nonflammable Electrolyte for Safer Potassium Ion Batteries (2020) (45)
Constructing Bridges between Computational Tools in Heterogeneous and Homogeneous Catalysis (2018) (45)
A theoretical study of syndiospecific styrene polymerization with Cp-based and Cp-free titanium catalysts. 2. Mechanism of chain-end stereocontrol (2001) (45)
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. (2009) (45)
Preferred Orientation of TiN Coatings Enables Stable Zinc Anodes (2021) (44)
Activation of hydrogen by palladium(0): formation of the mononuclear dihydride complex trans-[Pd(H)2(IPr)(PCy3)]. (2009) (44)
On the Mechanism of the Digold(I)-Hydroxide-Catalysed Hydrophenoxylation of Alkynes. (2016) (44)
A Molecular Dynamics Study of the First Five Generations of Poly(Propylene Imine) Dendrimers Modified with N‐tBoc‐L‐Phenylalanine (1998) (43)
Nickel-catalyzed Suzuki–Miyaura cross-couplings of aldehydes (2019) (43)
Complete mechanism of sigma* intramolecular aromatic hydroxylation through O2 activation by a macrocyclic dicopper(I) complex. (2008) (43)
Hydration‐Effect‐Promoting Ni–Fe Oxyhydroxide Catalysts for Neutral Water Oxidation (2020) (42)
A latent ruthenium based olefin metathesis catalyst with a sterically demanding NHC ligand (2012) (42)
Kinetics on NiZn Bimetallic Catalysts for Hydrogen Evolution via Selective Dehydrogenation of Methylcyclohexane to Toluene (2017) (42)
Higher order structural effects stabilizing the reverse Watson–Crick Guanine-Cytosine base pair in functional RNAs (2013) (42)
The pivotal role of symmetry in the ruthenium-catalyzed ring-closing metathesis of olefins. (2011) (42)
Proton-Transfer Polymerization by N-Heterocyclic Carbenes: Monomer and Catalyst Scopes and Mechanism for Converting Dimethacrylates into Unsaturated Polyesters. (2016) (41)
Investigating Phthalate and 1,3-Diether Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler–Natta Catalysts (2014) (41)
Manganese-Catalyzed Multicomponent Synthesis of Pyrroles through Acceptorless Dehydrogenation Hydrogen Autotransfer Catalysis: Experiment and Computation. (2019) (41)
Toward a catalytic cycle for the Mn-salen mediated alkene epoxidation: a computational approach. (2004) (40)
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) (2013) (39)
Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations. (2016) (38)
How Well Can DFT Reproduce Key Interactions in Ziegler–Natta Systems? (2013) (38)
Controlling the hydrogenolysis of silica-supported tungsten pentamethyl leads to a class of highly electron deficient partially alkylated metal hydrides (2015) (38)
Comparison of ab Initio and DFT Methods for Studying Chain Propagation and Chain Termination Processes with Group 4 Polymerization Catalysts. 1. The ansa-Bis(cyclopentadienyl)zirconium Catalyst (2002) (38)
Single-Step Access to Long-Chain α,ω-Dicarboxylic Acids by Isomerizing Hydroxycarbonylation of Unsaturated Fatty Acids (2016) (38)
Tandem Conversion of CO2 to Valuable Hydrocarbons in Highly Concentrated Potassium Iron Catalysts (2019) (38)
Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods. (2016) (38)
Metal-Free Catalytic Asymmetric Fluorination of Keto Esters Using a Combination of Hydrogen Fluoride (HF) and Oxidant: Experiment and Computation (2018) (38)
Organic Acid Etching Strategy for Dendrite Suppression in Aqueous Zinc‐Ion Batteries (2022) (38)
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) (2008) (37)
Construction of hydroxide pn junction for water splitting electrocatalysis (2021) (37)
Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study (2003) (36)
Theoretical Study of Syndiospecific Styrene Polymerization with Cp-Based and Cp-Free Titanium Catalysts. 1. Mechanism of Chain Propagation (2001) (36)
Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment (2021) (36)
Influence of π-Ligand Substitutions on the Regiospecificity and Stereospecificity in Isospecific Zirconocenes for Propene Polymerization. A Molecular Mechanics Analysis (1998) (36)
Major Difference in Visible-Light Photocatalytic Features between Perfect and Self-Defective Ta3N5 Materials: A Screened Coulomb Hybrid DFT Investigation (2014) (36)
Unusual NHC-Iridium(I) Complexes and Their Use in the Intramolecular Hydroamination of Unactivated Aminoalkenes. (2016) (36)
Hybrid monomer design for unifying conflicting polymerizability, recyclability, and performance properties (2021) (35)
Effects of pathological mutations on the stability of a conserved amino acid triad in retinoschisin (2003) (35)
Ranking multiple docking solutions based on the conservation of inter‐residue contacts (2013) (35)
Exploring electronic and steric effects on the insertion and polymerization reactivity of phosphinesulfonato Pd(II) catalysts. (2013) (34)
Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes (2012) (34)
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. (2017) (34)
Dynamic properties of metallocenium ion pairs in solution by atomistic simulations. (2006) (33)
Probing the mechanism of O2 activation by a copper(I) biomimetic complex of a C-H hydroxylating copper monooxygenase. (2009) (33)
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 (2015) (33)
Parametrization of an empirical correction term to density functional theory for an accurate description of pi-stacking interactions in nucleic acids. (2007) (33)
[Pd(NHC)(μ-Cl)Cl]2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd(I) Off-Cycle Products (2020) (33)
Asymmetric Magnesium-Catalyzed Hydroboration by Metal-Ligand Cooperative Catalysis. (2019) (33)
Role of Oxidized Mo Species on the Active Surface of Ni–Mo Electrocatalysts for Hydrogen Evolution under Alkaline Conditions (2020) (33)
Impact of Electronic Modification of the Chelating Benzylidene Ligand in cis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts on Their Activity (2014) (33)
Comparing families of olefin polymerization precatalysts using the percentage of buried volume. (2009) (33)
Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy. (2018) (33)
Comparing Ru and Fe-catalyzed olefin metathesis. (2014) (32)
CONSRANK: a server for the analysis, comparison and ranking of docking models based on inter-residue contacts (2015) (32)
Enhanced Carrier Transport and Bandgap Reduction in Sulfur-Modified BiVO4 Photoanodes (2018) (32)
Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods. (2017) (32)
Stability and cations coordination of DNA and RNA 14-mer G-quadruplexes: a multiscale computational approach. (2008) (32)
A Silica-Supported Monoalkylated Tungsten Dioxo Complex Catalyst for Olefin Metathesis (2018) (32)
Impact of Interfacial Defects on the Properties of Monolayer Transition Metal Dichalcogenide Lateral Heterojunctions. (2017) (31)
Insertion of a N-Heterocyclic Carbene (NHC) into a Platinum−Olefin Bond (2007) (31)
Exploring the mechanism of Grignard metathesis polymerization of 3-alkylthiophenes. (2014) (31)
Investigating Alkoxysilane Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler–Natta Catalysts (2012) (31)
Mechanistic Insight into the Photoredox-Nickel-HAT Triple Catalyzed Arylation and Alkylation of α-Amino Csp3-H Bonds. (2020) (31)
MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories (2014) (30)
Quantum confinement effect of two-dimensional all-inorganic halide perovskites (2017) (30)
Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts. (2013) (30)
Catalytic deuteration of silanes mediated by N-heterocyclic carbene-Ir(III) complexes. (2011) (30)
Stereoselectivity and Chemoselectivity in Ziegler−Natta Polymerizations of Conjugated Dienes. 1. Monomers with Low-Energy s-Cis η4 Coordination§ (2001) (29)
On the effects of methyl substituents on chelating ligands in models for homogeneous isospecific Ziegler-Natta catalysis (1991) (29)
Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions (2020) (28)
CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions (2012) (28)
Biodegradable Polyhydroxyalkanoates by Stereoselective Copolymerization of Racemic Diolides: Stereocontrol Mechanism and Polyolefin-Like Properties. (2020) (28)
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. (2017) (28)
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. (2017) (27)
The intriguing modeling of cis–trans selectivity in ruthenium-catalyzed olefin metathesis (2011) (27)
Dinuclear Ru-aqua complexes for selective epoxidation catalysis based on supramolecular substrate orientation effects. (2014) (27)
A Mechanistically and Operationally Simple Route to Metal-N-Heterocyclic Carbene (NHC) Complexes. (2020) (27)
Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT. (2013) (27)
Regiochemistry of propene insertion with group 4 polymerization catalysts from a theoretical perspective (2007) (27)
Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site. (2015) (26)
Regiodivergent Hydroborative Ring Opening of Epoxides via Selective C–O Bond Activation (2020) (26)
Robust Cross-Linked Stereocomplexes and C60 Inclusion Complexes of Vinyl-Functionalized Stereoregular Polymers Derived from Chemo/Stereoselective Coordination Polymerization. (2016) (25)
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3. (2018) (25)
Extension of the Surface Organometallic Chemistry to Metal-Organic Framework: development of well-defined single site [(≡Zr-O-)W(=O)(CH2tBu)3] olefin metathesis catalyst. (2020) (25)
Structural analogies between homogeneous and heterogeneous catalysts for the stereospecific polymerization of 1-alkenes (1992) (25)
Efficient and simultaneous capture of iodine and methyl iodide achieved by a covalent organic framework (2022) (25)
Synthesis, Structure and Catalytic Activity of NHC-Ag(I) Carboxylate Complexes. (2016) (24)
Highly Active Heterogeneous Catalyst for Ethylene Dimerization Prepared by Selectively Doping Ni on the Surface of a Zeolitic Imidazolate Framework. (2021) (24)
Cycloaddition of CO 2 to challenging N -tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights (2017) (24)
Efficient electrochemical transformation of CO2 to C2/C3 chemicals on benzimidazole-functionalized copper surfaces. (2018) (24)
Evaluation of an olefin metathesis pre-catalyst with a bulky and electron-rich N-heterocyclic carbene (2015) (24)
Coordination-Addition Polymerization and Kinetic Resolution of Methacrylamides by Chiral Metallocene Catalysts (2009) (24)
Selectivity in Propene Polymerization with Metallocene Catalysts (2000) (24)
Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate (2015) (24)
Neutral Square-Planar Olefin/Alkyl Platinum(II) Complexes Containing a N,N‘-Imino−Amide Ligand. Experimental and Theoretical Evidence of Relevant π-Back-Donation in the Platinum−Olefin Bond (2004) (24)
Selectivity descriptors for the direct hydrogenation of CO2 to hydrocarbons during zeolite-mediated bifunctional catalysis (2021) (24)
Understanding High-Salt and Cold Adaptation of a Polyextremophilic Enzyme (2020) (24)
Closed-Loop Polymer Upcycling by Installing Property-Enhancing Comonomer Sequences and Recyclability (2019) (23)
Mechanism of the Ru–Allenylidene to Ru–Indenylidene Rearrangement in Ruthenium Precatalysts for Olefin Metathesis (2015) (23)
The Activation Mechanism of Fe-based Olefin Metathesis Catalysts (2014) (23)
Catalysis of silica-based anode (de-)lithiation: compositional design within a hollow structure for accelerated conversion reaction kinetics (2020) (23)
Cycloalkyl-based unsymmetrical unsaturated (U₂)-NHC ligands: flexibility and dissymmetry in ruthenium-catalysed olefin metathesis. (2014) (23)
A Site‐Selective Doping Strategy of Carbon Anodes with Remarkable K‐Ion Storage Capacity (2020) (23)
Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis (2012) (22)
Cationic bis-N-heterocyclic carbene (NHC) ruthenium complex: structure and application as latent catalyst in olefin metathesis. (2014) (22)
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts (2015) (22)
Asymmetric Hydroboration of Heteroaryl Ketones by Aluminum Catalysis. (2019) (22)
Optically and Electrocatalytically Decoupled Si Photocathodes with a Porous Carbon Nitride Catalyst for Nitrogen Reduction with Over 61.8% Faradaic Efficiency (2021) (22)
Using a consensus approach based on the conservation of inter‐residue contacts to rank CAPRI models (2013) (22)
Molecular Mechanics and Stereospecificity in Ziegler−Natta 1,2 and Cis-1,4 Polymerizations of Conjugated Dienes (1997) (22)
Accurate experimental and theoretical enthalpies of association of TiCl4 with typical Lewis bases used in heterogeneous Ziegler-Natta catalysis. (2017) (21)
Introducing a Clustering Step in a Consensus Approach for the Scoring of Protein-Protein Docking Models (2016) (21)
Quantum Mechanics Calculations on Rhodamine Dyes Require Inclusion of Solvent Water for Accurate Representation of the Structure (2004) (21)
Ab initio assessment of Bi1-xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting. (2017) (21)
Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes (2013) (21)
Non-precious bimetallic catalysts for selective dehydrogenation of an organic chemical hydride system. (2015) (21)
Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity (2018) (21)
High-performance pan-tactic polythioesters with intrinsic crystallinity and chemical recyclability (2020) (21)
Catalytic α-Arylation of Imines Leading to N-Unprotected Indoles and Azaindoles (2016) (21)
Insights into functional-group-tolerant polymerization catalysis with phosphine-sulfonamide palladium(II) complexes. (2015) (21)
Methane dry reforming on supported cobalt nanoparticles promoted by boron (2020) (21)
Buchwald–Hartwig cross-coupling of amides (transamidation) by selective N–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(allyl)Cl] precatalysts: catalyst evaluation and mechanism (2020) (21)
Ruthenium-catalysed decomposition of formic acid : fuel cell and catalytic applications (2017) (20)
From ruthenium olefin metathesis catalyst to (η5-3-phenylindenyl)hydrido complex via alcoholysis. (2014) (20)
Adsorptive Molecular Sieving of Styrene over Ethylbenzene by Trianglimine Crystals (2021) (20)
Donor-Ligand Effect on the Product Distribution in the Manganese-Catalyzed Epoxidation of Olefins: A Computational Assessment (2006) (20)
Inner-sphere versus outer-sphere coordination of BF4- in a NHC-gold(I) complex (2017) (20)
A theoretical view on the thermodynamic cis–trans equilibrium of dihalo ruthenium olefin metathesis (pre-)catalysts (2015) (20)
NHC-Copper(I) Halide-Catalyzed Direct Alkynylation of Trifluoromethyl Ketones on Water. (2016) (19)
Density functional study on the electronic and molecular structure of the hydroformylation catalyst HCo(CO)3 (1993) (19)
Steric control in the initiation step of the isospecific homogeneous Ziegler-Natta polymerization of propene and 1-butene (1989) (19)
Mechanism of CO2 Fixation by IrI–X Bonds (X = OH, OR, N, C) (2015) (19)
Rare-Earth Half-Sandwich Dialkyl and Homoleptic Trialkyl Complexes for Rapid and Stereoselective Polymerization of a Conjugated Polar Olefin (2013) (19)
Occurrence and stability of lone pair-π and OH–π interactions between water and nucleobases in functional RNAs (2020) (19)
Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes (2017) (19)
Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functional (2004) (19)
Mechanism of n-Butane Hydrogenolysis Promoted by Ta-Hydrides Supported on Silica (2014) (19)
Promotion of selective pathways in isomerizing functionalization of plant oils by rigid framework substituents. (2014) (18)
Variation of the Sterical Properties of the N-Heterocyclic Carbene Coligand in Thermally Triggerable Ruthenium-Based Olefin Metathesis Precatalysts/Initiators (2015) (18)
Experimental and Computational Study of an Unexpected Iron-Catalyzed Carboetherification by Cooperative Metal and Ligand Substrate Interaction and Proton Shuttling. (2017) (18)
Tethering metal ions to photocatalyst particulate surfaces by bifunctional molecular linkers for efficient hydrogen evolution. (2014) (18)
Hydrogenation of CO2 -Derived Carbonates and Polycarbonates to Methanol and Diols by Metal-Ligand Cooperative Manganese Catalysis (2018) (18)
Nature of Nitrogen Incorporation in BiVO4Photoanodes through Chemical and Physical Methods (2019) (18)
Precision Molecular Threading/Dethreading (2020) (18)
Insights into the Halogen Oxidative Addition Reaction to Dinuclear Gold(I) Di(NHC) Complexes. (2016) (18)
Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory (2018) (18)
High-performance pan-tactic polythioesters with intrinsic crystallinity and chemical recyclability. (2020) (18)
Hydride-shuttling chain-transfer polymerization of methacrylates catalyzed by metallocenium enolate metallacycle-hydridoborate ion pairs. (2011) (18)
High-speed organocatalytic polymerization of a renewable methylene butyrolactone by a phosphazene superbase (2014) (18)
How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)? (2016) (18)
Well-defined silica supported aluminum hydride: another step towards the utopian single site dream? (2015) (18)
A Robust and Cost-Efficient Scheme for Accurate Conformational Energies of Organic Molecules. (2018) (17)
Roughening of Copper (100) at Elevated CO Pressure: Cu Adatom and Cluster Formation Enable CO Dissociation (2018) (17)
Silica-Supported Tungsten Carbynes (≡SiO)xW(≡CH)(Me)y (x = 1, y = 2; x = 2, y = 1): New Efficient Catalysts for Alkyne Cyclotrimerization (2015) (17)
Uncovering the Mechanism Behind the Improved Stability of 2D Organic-Inorganic Hybrid Perovskites. (2019) (17)
Stereospecificity in metallocene catalyzed acrylate polymerizations: the chiral orientation of the growing chain selects its own chain end enantioface. (2006) (17)
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 (2004) (17)
Understanding Tantalum-Catalyzed Ethylene Trimerization: When Things Go Wrong (2013) (17)
Ruthenium Olefin Metathesis Catalysts Containing Fluoride (2015) (17)
Theoretical Characterization of the H-Bonding and Stacking Potential of Two Nonstandard Nucleobases Expanding the Genetic Alphabet. (2016) (17)
Mechanism ofUnlikeStereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II) Catalysts (2000) (17)
Bio-inspired heteroatom-doped hollow aurilave-like structured carbon for high-performance sodium-ion batteries and supercapacitors (2020) (17)
Metathetic Oxidation of 2-Butenes to Acetaldehyde by Molecular Oxygen Using the Single-Site Olefin Metathesis Catalyst (≡SiO)2Mo(═O)2 (2018) (17)
Imine Metathesis Catalyzed by a Silica-Supported Hafnium Imido Complex (2018) (16)
Guidelines To Select the N-Heterocyclic Carbene for the Organopolymerization of Monomers with a Polar Group (2017) (16)
Syndioselective MMA Polymerization by Group 4 Constrained Geometry Catalysts: A Combined Experimental and Theoretical Study (2008) (16)
Tungsten Blue Oxide as a Reusable Electrocatalyst for Acidic Water Oxidation by Plasma-Induced Vacancy Engineering (2020) (16)
Morphology control of anatase TiO2 for well-defined surface chemistry. (2018) (16)
Operando Elucidation on the Working State of Immobilized Fluorinated Iron Porphyrin for Selective Aqueous Electroreduction of CO2 to CO (2021) (16)
Olefin Polymerizations with Group IV Metal Catalysts (2007) (16)
Mechanism of Stereocontrol in Methyl Methacrylate Polymerization Promoted by C1-Symmetric Metallocenes (2008) (16)
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. (2015) (15)
Exploiting Confinement Effects to Tune Selectivity in Cyclooctane Metathesis (2017) (15)
Reactivity of Z and E isomers, growing chain isomerization, and chain transfer reactions in ethene/2-butene copolymerization by metallocene-based catalysts (2000) (15)
Solid-State NMR and DFT Studies on the Formation of Well-Defined Silica-Supported Tantallaaziridines: From Synthesis to Catalytic Application. (2016) (15)
A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl systems (1998) (15)
Insights into the Catalytic Activity of [Pd(NHC)(cin)Cl] (NHC=IPr, IPrCl, IPrBr) Complexes in the Suzuki–Miyaura Reaction (2018) (15)
Activity enhancement via borate incorporation into a NiFe (oxy)hydroxide catalyst for electrocatalytic oxygen evolution (2018) (15)
(E)-(Z) selectivity in the polymerization of 2-butene promoted by Ni(II) brookhart-type catalysts (2005) (15)
Predicting the DNP-SENS efficiency in reactive heterogeneous catalysts from hydrophilicity (2018) (15)
Photophysics and electrochemistry relevant to photocatalytic water splitting involved at solid–electrolyte interfaces ☆ (2017) (15)
Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps (2015) (14)
Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core. (2016) (14)
N-Heterocyclic olefins as initiators for the polymerization of (meth)acrylic monomers: a combined experimental and theoretical approach (2017) (14)
Mechanism of Insertion Polymerization of Allyl Ethers (2018) (14)
Dipole–Dipole Interaction Induced Electrolyte Interfacial Model To Stabilize Antimony Anode for High-Safety Lithium-Ion Batteries (2022) (14)
Conformational Analysis of Poly(methylene-1,3-cyclopentylene) and Chain Conformation in the Crystalline Phase (1995) (14)
Single-Site Tetracoordinated Aluminum Hydride Supported on Mesoporous Silica. From Dream to Reality! (2016) (14)
Molecular Modeling of Stereo- and Regioselectivity of Group 4 Heterocenes in the Polymerization of Propene (2005) (14)
Structure–Activity Relationship To Screen Ni–Bisphosphine Complexes for the Oxidative Coupling of CO2 and Ethylene (2017) (14)
Synthesis, structural studies and ligand influence on the stability of aryl-NHC stabilised trimethylaluminium complexes. (2015) (14)
Au⋅⋅⋅H−C Hydrogen Bonds as Design Principle in Gold(I) Catalysis (2021) (14)
The anticancer activity of an air-stable Pd(I)-NHC (NHC = N-heterocyclic carbene) dimer. (2020) (14)
Electrolyte Chemistry in 3D Metal Oxide Nanorod Arrays Deciphers Lithium Dendrite-Free Plating/Stripping Behaviors for High-Performance Lithium Batteries. (2021) (14)
D936Y and Other Mutations in the Fusion Core of the SARS-Cov-2 Spike Protein Heptad Repeat 1 Undermine the Post-Fusion Assembly (2020) (14)
Tuning the electronic properties by width and length modifications of narrow- diameter carbon nanotubes for nanomedicine. (2012) (13)
(E)-(Z) Selectivity in 2-Butene Copolymerization by Group 4 Metallocenes. A Combined Density Functional Theory and Molecular Mechanics Study (1999) (13)
Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory (2018) (13)
The D173G mutation in ADAMTS-13 causes a severe form of congenital thrombotic thrombocytopenic purpura (2016) (13)
Simple ligand modifications as a key to playing with the stability of Cu(I), Cu(II), and Cu(III) organometallic complexes. (2009) (13)
Molecular dynamics characterization of five pathogenic Factor X mutants associated with decreased catalytic activity. (2014) (13)
Chirality of Catalysts for Stereospecific Polymerizations (2004) (13)
Simple activation by acid of latent Ru-NHC-based metathesis initiators bearing 8-quinolinolate co-ligands (2016) (13)
Pentacoordinated Organoaluminum Complexes: A Computational Insight (2012) (13)
Iridium (I)-Catalyzed Enantioselective Hydroarylation of Alkenes via C-H bond Activation: Experiment and Computation. (2020) (13)
Well-Defined Silica Grafted Molybdenum Bis(imido) Catalysts for Imine Metathesis Reactions (2017) (12)
Tungsten(VI) Carbyne/Bis(carbene) Tautomerization Enabled by N-Donor SBA15 Surface Ligands: A Solid-State NMR and DFT Study. (2016) (12)
Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products. (2017) (12)
Quantifying the Impact of Relativity and of Dispersion Interactions on the Activation of Molecular Oxygen Promoted by Noble Metal Nanoparticles (2014) (12)
Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study (2016) (12)
Lithium dendrite-free plating/stripping: a new synergistic lithium ion solvation structure effect for reliable lithium-sulfur full batteries. (2019) (12)
Enzymatic Formation of an Artificial Base Pair Using a Modified Purine Nucleoside Triphosphate. (2019) (12)
Deconstructing Selectivity in the Gold-Promoted Cyclization of Alkynyl Benzothioamides to Six-Membered Mesoionic Carbene or Acyclic Carbene Complexes (2014) (12)
Simple Synthetic Routes to Carbene‐M‐Amido (M=Cu, Ag, Au) Complexes for Luminescence and Photocatalysis Applications (2021) (12)
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties. (2018) (12)
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" (2012) (12)
D936Y and Other Mutations in the Fusion Core of the SARS-CoV-2 Spike Protein Heptad Repeat 1: Frequency, Geographical Distribution, and Structural Effect (2021) (12)
CO2 hydrogenation to methanol and hydrocarbons over bifunctional Zn-doped ZrO2/zeolite catalysts (2021) (12)
Optically Pure C1-Symmetric Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Asymmetric Olefin Metathesis. (2020) (12)
Energetics and dynamics of the non-natural fluorescent 4AP:DAP base pair. (2018) (11)
Synthesis and reactivity of [Au(NHC)(Bpin)] complexes. (2019) (11)
Prediction of Biomolecular Complexes (2017) (11)
2 D Nanomaterials for Photocatalytic Hydrogen Production (2019) (11)
In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes. (2016) (11)
Doubly Bridged ansa-Zirconocenes Based on the Norbornadiene Skeleton: A Quantum Mechanical and Molecular Mechanics Study (1996) (11)
Mapping the minimum domain of the fibronectin binding site on transglutaminase 2 (TG2) and its importance in mediating signaling, adhesion, and migration in TG2‐expressing cells (2018) (11)
Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study (2021) (11)
Electronic effects on regioselectivity in styrene polyinsertion promoted by group 4 catalysts (2008) (11)
From Capsule to Helix: Guest-Induced Superstructures of Chiral Macrocycle Crystals. (2020) (11)
Nickel Mediated Enantioselective Photoredox Allylation of Aldehydes with Visible Light. (2021) (10)
Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis (1999) (10)
Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods (2017) (10)
Electrochemical Conversion of CO2 to 2-Bromoethanol in a Membraneless Cell (2019) (10)
Mechanism of Isotactic Styrene Polymerization with a C6F5-Substituted Bis(phenoxyimine) Titanium System (2012) (10)
Illuminating the Intrinsic Effect of Water Co-feeding on Methane Dehydroaromatization: A Comprehensive Study (2021) (10)
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand (2017) (10)
Structural Basis for the Recognition in an Idiotype-Anti-Idiotype Antibody Complex Related to Celiac Disease (2014) (10)
Mechanistic Study of Hydroamination of Alkyne through Tantalum-Based Silica-Supported Surface Species (2019) (10)
Erratum to Understanding the M-(NHC) (NHC = N-heterocyclic carbene) bond [Coordin. Chem. Rev. 253 (2009) 687-703] (2009) (10)
Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2 (2013) (10)
A Novel [OSSO]-Type Chromium (III) Complex as Versatile Catalyst for Copolymerization of Carbon Dioxide with Epoxides. (2020) (10)
Consequences of the electronic tuning of latent ruthenium-based olefin metathesis catalysts on their reactivity (2015) (10)
Insertion of Imine into Palladium−Methyl and Palladium−Acyl Bonds. A Density Functional Study (1999) (10)
Structural Insights in Mammalian Sialyltransferases and Fucosyltransferases: We Have Come a Long Way, but It Is Still a Long Way Down (2021) (10)
A molecular model for H(2) interactions in aliphatic and aromatic hydrocarbons. (2009) (9)
Interfacial and Interphasial Chemistry of Electrolyte Components to Invoke High‐Performance Antimony Anodes and Non‐Flammable Lithium‐Ion Batteries (2022) (9)
Switching Electrolyte Interfacial Model to Engineer Solid Electrolyte Interface for Fast Charging and Wide‐Temperature Lithium‐Ion Batteries (2022) (9)
Using sodium acetate for the synthesis of [Au(NHC)X] complexes. (2020) (9)
Chemical separations by nanoporous crystalline samples of syndiotactic polystyrene (1999) (9)
Synthesis and characterization of a homogeneous and silica supported homoleptic cationic tungsten(vi) methyl complex: application in olefin metathesis. (2016) (9)
A Multivariate Linear Regression Approach to Predict Ethene/1-Olefin Copolymerization Statistics Promoted by Group 4 Catalysts (2021) (9)
Mechanism of Propylene Oxide Polymerization Promoted by N-Heterocyclic Olefins (2017) (9)
Exploiting the interactions between the ruthenium Hoveyda–Grubbs catalyst and Al-modified mesoporous silica: the case of SBA15 vs. KCC-1 (2018) (9)
Mechanism of the Transmetalation of Organosilanes to Gold (2015) (8)
Steric and Electronic Effects in the Bonding of N-Heterocyclic Ligands to Transition Metals. (2006) (8)
Molecular mechanics and mechanisms of regulation of the stereospecificity in Ziegler‐Natta catalysis (1995) (8)
A recurrent Gly43Asp substitution in coagulation Factor X rigidifies its catalytic pocket and impairs catalytic activity and intracellular trafficking. (2014) (8)
The activity of indenylidene derivatives in olefin metathesis catalysts (2018) (8)
Probing the validity of the -CH2SiMe3 group as a model of the growing chain in mechanistic studies of olefin polymerization with group 4 catalysts (2006) (8)
A model for the homogeneous isospecific Ziegler–Natta polymerization of olefins: Enantioselectivity in the deuteration and deuteriooligomerization of 1-alkenes (1991) (8)
Mechanistic insights into photochemical nickel-catalyzed cross-couplings enabled by energy transfer (2022) (8)
Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme (2015) (8)
Remarkable Influence of α-SnWO4 Exposed Facets on Their Photocatalytic Performance for H2 and O2 Evolution Reactions (2020) (8)
SOMC grafting of vanadium oxytriisopropoxide (VO(OiPr)3) on dehydroxylated silica; analysis of surface complexes and thermal restructuring mechanism (2018) (8)
Discerning Roles of Interfacial Model and Solid Electrolyte Interphase Layer for Stabilizing Antimony Anode in Lithium-Ion Batteries (2022) (8)
Chemically Induced Mismatch of Rings and Stations in [3]Rotaxanes (2021) (8)
The role of noncovalent interactions in olefin polymerization catalysis: a further look to the fluorinated ligand effect (2020) (8)
Unlocking mixed oxides with unprecedented stoichiometries from heterometallic metal-organic frameworks for the catalytic hydrogenation of CO2 (2021) (8)
Switchable Diastereoselectivity in the Fluoride-Promoted Vinylogous Mukaiyama-Michael Reaction of 2-[(Trimethylsilyl)oxy]furan Catalyzed by Crown Ethers. (2017) (8)
Magnesium‐Catalyzed Hydroboration of Terminal and Internal Alkynes (2019) (7)
Quantifying electronic similarities between NHC-gold(i) complexes and their isolobal imidazolium precursors. (2019) (7)
Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts (2013) (7)
[Ag9(1,2-BDT)6]3-: How Square-Pyramidal Building Blocks Self-Assemble into the Smallest Silver Nanocluster. (2021) (7)
Unusual C–C Bond Cleavage in the Formation of Amine-Bis(phenoxy) Group 4 Benzyl Complexes: Mechanism of Formation and Application to Stereospecific Polymerization (2014) (7)
Biodegradable Polyhydroxyalkanoates by Stereoselective Copolymerization of Racemic Diolides: Stereocontrol and Polyolefin‐Like Properties (2020) (6)
High current density microkinetic and electronic structure analysis of CO2 reduction using Co and Fe complexes on gas diffusion electrode (2022) (6)
Steric Maps to Evaluate the Role of Steric Hindrance On the IPr NHC Ligand (2013) (6)
An atlas of RNA base pairs involving modified nucleobases with optimal geometries and accurate energies (2015) (6)
Mechanism of Intramolecular Rhodium- and Palladium-Catalyzed Alkene Alkoxyfunctionalizations (2015) (6)
In silico design of novel NRR electrocatalysts: cobalt-molybdenum alloys. (2020) (6)
The driving force role of ruthenacyclobutanes (2015) (6)
Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides. (2019) (6)
Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study. (2020) (6)
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamics study (2022) (6)
A Comparison of the Performance of the Semiempirical PM6 Method Versus DFT Methods in Ru-Catalyzed Olefin Metathesis (2010) (6)
cis/trans Coordination in Olefin Metathesis by Static and Molecular Dynamic DFT Calculations (2014) (6)
Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis (2020) (6)
Gas Phase Silver Thermochemistry from First Principles. (2019) (6)
Models for the Explanation of the Stereospecific Behaviour of Ziegler — Natta Catalysts (1995) (6)
Immunoinformatics-Aided Design and In Vivo Validation of a Peptide-Based Multiepitope Vaccine Targeting Canine Circovirus (2022) (6)
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists (2015) (5)
Structure and bonding in monomeric iron(III) complexes with terminal oxo and hydroxo ligands. (2006) (5)
Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts (2020) (5)
A Density Functional Theory Study of the Syndiotactic-Specific Polymerization of Styrene (2001) (5)
Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts (2020) (5)
Barium-catalysed dehydrocoupling of hydrosilanes and borinic acids: A mechanistic insight. (2019) (5)
Replacing thymine with a strongly pairing fifth Base: A combined quantum mechanics and molecular dynamics study (2021) (5)
Active and stable Fe-based catalyst, mechanism, and key role of alkali promoters in ammonia synthesis (2020) (5)
Evaluation of experimental alkali metal ion-ligand noncovalent bond strengths with DLPNO-CCSD(T) method. (2019) (5)
Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex (2009) (5)
Olefin Polymerization by Early Transition Metal Catalysts (2002) (5)
Need for Rationally Designed SnWO4 Photo(electro)catalysts to Overcome the Performance Limitations for O2 and H2 Evolution Reactions (2021) (5)
Spontaneous Production of Ultrastable Reactive Oxygen Species on Titanium Oxide Surfaces Modified with Organic Ligands (2021) (5)
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2-into-NH3 (2018) (5)
Molecular mechanics and the polymerization mechanism of homogeneous and heterogeneous Ziegler‐Natta catalysts (1993) (5)
Unravelling the reaction mechanism for the Claisen–Tishchenko condensation catalysed by Mn(I)-PNN complexes: a DFT study (2019) (5)
The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds (2022) (5)
Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts (2021) (4)
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 (2019) (4)
Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts (2006) (4)
Ziegler-Natta catalytic systems (2008) (4)
Regression analysis of properties of [Au(IPr)(CHR2)] complexes. (2019) (4)
Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by Cp*Ir Based Complexes (2018) (4)
Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts. (2019) (4)
Apixaban Interacts with Haemoglobin: Effects on Its Plasma Levels (2018) (4)
A possible unified mechanism of Like and Unlike chain-end stereocontrol for primary propene-coordinated polymerizations (2002) (4)
Mechanism of Spatial and Temporal Control in Precision Cyclic Vinyl Polymer Synthesis by Lewis Pair Polymerization (2022) (4)
A Preliminary Study of Host‐Guest Interactions in Polymeric Clathrates – An Ab Initio Study of the Model Complexes Benzene/X2 (X = F, Cl, Br, I) (1998) (4)
Hydrogen atom induced magnetic behaviors in two-dimensional materials: insight on origination in the model of α-MoO3. (2018) (4)
Helical conformations and conformational stability of isotactic poly (triphenylmethyl methylcrylate) (1989) (4)
Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents. (2021) (4)
The CASP13-CAPRI targets as case studies to illustrate a novel scoring pipeline integrating CONSRANK with clustering and interface analyses (2020) (4)
Investigation of Surface Alkylation Strategy in SOMC: In Situ Generation of a Silica-Supported Tungsten Methyl Catalyst for Cyclooctane Metathesis (2016) (4)
σ/π Plasticity of NHCs on the Ruthenium–Phosphine and Ruthenium═Ylidene Bonds in Olefin Metathesis Catalysts (2020) (3)
Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6 (2015) (3)
Thermochemistry of 5,10,15,20-tetraphenylporphyrin (2020) (3)
Evidence for Silica Surface Three- and Five-Membered Metallacycle Intermediates in the Catalytic Cycle of Hydroaminoalkylation of Olefins Using Single-Ti-Metal Catalysts (2020) (3)
Mechanistic Insights into the Organopolymerization of N-Methyl N-Carboxyanhydrides Mediated by N-Heterocyclic Carbenes (2016) (3)
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. (2020) (3)
CO 2 hydrogenation to methanol and hydrocarbons over bifunctional Zn-doped ZrO 2 / zeolite catalysts † (2020) (3)
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes (2021) (3)
Theoretical insights into dehydrogenative chemisorption of alkylaromatics on Pt(1 0 0) and Ni(1 0 0) (2018) (3)
Electronic bond tuning with heterocyclic carbenes. (2013) (3)
Asymmetric Magnesium‐Catalyzed Hydroboration by Metal‐Ligand Cooperative Catalysis (2019) (3)
Theoretical Attempts: “In Silico Olefin Metathesis”—How Can Computers Help in the Understanding of Metathesis Mechanisms and in Catalysts Development? (2014) (3)
Tuning and Quantifying Steric and Electronic Effects of N‐Heterocyclic Carbenes (2014) (3)
An Empirical Correction Term to Density Functional Theory for the Description of the TiCl4‐Lewis Base Complexes (2007) (3)
The "innocent" role of Sc(3+) on a non-heme Fe catalyst in an O2 environment. (2014) (3)
Mechanistic Understanding of Arylation vs Alkylation of Aliphatic Csp3–H Bonds by Decatungstate–Nickel Catalysis (2021) (3)
Organocatalytic Coupling of Bromo-Lactide with Cyclic Ethers and Carbonates to Chiral Bromo-Diesters: NHC or Anion Catalysis? (2017) (3)
Suzuki-Miyaura Cross-Coupling of Esters by Selective O-C(O) Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Catalyst Evaluation and Mechanism. (2021) (3)
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. (2015) (3)
Cover Picture: Golden Carousel in Catalysis: The Cationic Gold/Propargylic Ester Cycle (Angew. Chem. Int. Ed. 4/2008) (2008) (3)
Electrolyte Additive-Controlled Interfacial Models Enabling Stable Antimony Anodes for Lithium-Ion Batteries (2022) (3)
Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols (2017) (3)
Do New Century Catalysts Unravel the Mechanism of Stereocontrol of Old Ziegler—Natta Catalysts? (2004) (2)
Electrolyte Boosting Microdumbbell-Structured Alloy/Metal Oxide Anode for Fast-Charging Sodium-Ion Batteries (2022) (2)
Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N‐Heterocyclic Carbene Complexes (2021) (2)
Unusual NHC‐Iridium(I) Complexes and Their Use in the Intramolecular Hydroamination of Unactivated Aminoalkenes. (2016) (2)
Weak Solvent–Solvent Interaction Enables High Stability of Battery Electrolyte (2023) (2)
Insights into the Impact of Native Defects on the Conductivity of CuVO3 Material for Photovoltaic Application: A First-Principles Computational Study (2018) (2)
Toward better understanding of the support effect: Test cases for CO dissociation on Fe n /TiO 2 (1 1 0), n = 4, 5 (2017) (2)
Living propene polymerization with Bis(phenoxy-imine) group 4 metal catalysts: A theoretical study (2006) (2)
Gas-phase Thermochemistry of Polycyclic Aromatic Hydrocarbons: An Approach Integrating Quantum Chemistry Composite Scheme and Reaction Generator (2021) (2)
Conversion of Pd(I) off-cycle species into highly efficient cross-coupling catalysts. (2021) (2)
Modulating stereoselectivity in allylic C(sp3)-H bond arylations via nickel and photoredox catalysis (2023) (2)
Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+ (2016) (2)
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 (2001) (2)
Probing the Mechanism of the Double C-H (De)Activation Route of a Ru-Based Olefin Metathesis Catalyst (2010) (2)
Tricyclic Sulfoxide–Alkene Hybrid Ligands for Chiral Rh(I) Complexes: The “Matched” Diastereomer Catalyzes Asymmetric C–C Bond Formations (2020) (2)
Conversion of racemic alcohols to optically pure amine precursors enabled by catalyst dynamic kinetic resolution: experiment and computation. (2020) (2)
Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru–based Catalyst and Alcohols (2016) (2)
What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the p -accepting abilities of N -heterocyclic carbenes? 1904 | 1895 (2015) (2)
Erratum: Mechanistic insights on acrylate insertion polymerization (Journal of the American Chemical Society (2010) 132, (4418-4426) DOI: 10.1021/ja910760n) (2011) (2)
Molecular recognition and adsorptive separation of m-xylene by trianglimine crystals. (2021) (2)
Room-Temperature Synthesis of Tetra-ortho-Substituted Biaryls by NHC-Catalyzed Suzuki—Miyaura Couplings. (2012) (2)
Real-time observation of intersystem crossing induced by charge recombination during bimolecular electron transfer reactions (2017) (2)
A Computational Perspective of Olefins Metathesis Catalyzed by N-Heterocyclic Carbene Ruthenium (Pre)catalysts. (2012) (2)
Correction to 3D Crumpled Ultrathin 1T MoS2 for Inkjet Printing of Mg-Ion Asymmetric Micro-supercapacitors (2020) (2)
MOLECULAR MECHANICS ANALYSIS AND OSCILLATING STEREOCONTROL FOR THE PROPENEPOLYMERIZATION WITH METALLOCENE-BASED CATALYSTS (1996) (1)
Chapter xx Directions for Use of Density Functional Theory – A Short (2017) (1)
A Unified Theory for H2 Evolution on Mo-Based Electrocatalysts (2022) (1)
(NHC)Copper(I)-Catalyzed [3 + 2] Cycloaddition of Azides and Mono- or Disubstituted Alkynes. (2007) (1)
Buchwald-Hartwig Amination and C-S/S-H Metathesis of Aryl Sulfides by Selective C-S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C-S Bonds. (2022) (1)
Vapour pressures of fluorocarbons in polyols, polyamines and polycarboxyls (1996) (1)
Integrated CO2 Capture and Conversion into Valuable Hydrocarbons (2019) (1)
Ligand Effects in Pd-Catalyzed Intermolecular Alkyne Hydroarylations (2019) (1)
MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories (2014) (1)
Mechanism of Gold-Catalyzed Cycloisomerization of Enynyl Esters (2010) (1)
How does the addition of sterical hindrance on a typical IPr NHC ligand affect catalytic activity in Olefin Metathesis ? (2013) (1)
Tungsten Catalyst Incorporating a Well‐Defined Tetracoordinated Aluminum Surface Ligand for Selective Metathesis of Propane, [(≡Si−O−Si≡)(≡Si−O−)2Al−O−W(≡CtBu) (H)2] (2019) (1)
A Combined Mechanistic and Computational Study of the Gold(I)‐Catalyzed Formation of Substituted Indenes. (2011) (1)
Bifunctional (Cyclopentadienone)Iron‐Tricarbonyl Complexes: Synthesis, Computational Studies and Application in Reductive Amination. (2014) (1)
Titelbild: Golden Carousel in Catalysis: The Cationic Gold/Propargylic Ester Cycle (Angew. Chem. 4/2008) (2008) (1)
Gold N-Heterocyclic Carbene Catalysts for the Hydrofluorination of Alkynes Using Hydrofluoric Acid: Reaction Scope, Mechanistic Studies and the Tracking of Elusive Intermediates. (2021) (1)
Design, scope and mechanism of highly active and selective chiral NHC–iridium catalysts for the intramolecular hydroamination of a variety of unactivated aminoalkenes† (2021) (1)
A random forest classifier for protein–protein docking models (2021) (1)
16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods. (2022) (1)
Nature of Nitrogen Incorporation in BiVO 4 Photoanodes through Chemical and Physical Methods (2020) (1)
Solar Water Splitting: Enhancing Charge Carrier Lifetime in Metal Oxide Photoelectrodes through Mild Hydrogen Treatment (Adv. Energy Mater. 22/2017) (2017) (1)
Highly dispersed Pd nanoparticles supported on dendritic mesoporous CeZrZnOx for efficient CO2 hydrogenation to methanol (2022) (1)
Gold(I)‐Catalyzed Synthesis of Furans and Pyrroles via Alkyne Hydration. (2011) (1)
Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex (2018) (1)
Secreted Aspartyl Proteinases Targeted Multi-Epitope Vaccine Design for Candida dubliniensis Using Immunoinformatics (2023) (1)
Superconductivity and High-Pressure Performance of 2D Mo2C Crystals. (2021) (1)
PREDICTION AND ANALYSIS OF IDIOTYPE-ANTI-IDIOTYPE ANTIBODY COMPLEXES ASSOCIATED TO CELIAC DISEASE (2012) (1)
IN SILICO STUDY OF PROTEIN-PROTEIN INTERACTIONS (2012) (1)
Berichtigung: Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N 2 ‐into‐NH 3 (2019) (1)
Raw data for "High-valence metals improve OER performance by modulating 3d metal oxidation cycle energetics" (2020) (1)
Organometallic copper I, II or III species in an intramolecular dechlorination reaction (2013) (1)
Influence of active-site proximity in zeolites on Brønsted acid-catalyzed reactions at the microscopic and mesoscopic levels (2023) (1)
Corrigendum: Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3. (2019) (1)
Synthesis of gold(I)-trifluoromethyl complexes and their role in generating spectroscopic evidence for a gold(I)-difluorocarbene species. (2021) (1)
Non-Flammable Electrolyte Enables High-Voltage and Wide-Temperature Lithium-Ion Batteries with Fast Charging. (2022) (1)
CCDC 887969: Experimental Crystal Structure Determination : Dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(3-phenylindenylidene)-triphenylphosphine-ruthenium methanol solvate (2014) (0)
The natural mutation ASP173GLY in the catalytic site of the ADAMTS-13 gene causes a severe Upshaw-Schulman syndrome: clinical course, biochemistry and molecular dynamics investigation (2015) (0)
CCDC 933139: Experimental Crystal Structure Determination : (2-(bis(2,6-Dimethoxyphenyl)phosphino)benzenesulfonato)-methyl-pyridine-palladium (2014) (0)
1,2,3-Triazoles by a [3+2] Cycloaddition of Azides and Alkynes (2007) (0)
Insertion Polymerization of Polar Vinyl Monomers (2013) (0)
CCDC 1001989: Experimental Crystal Structure Determination : (mu~2~-3,3'-bis((2-((3,5-Di-t-butyl-2-oxybenzylidene)amino)cyclohexyl)carbonoimidoyl)-1,1'-binaphthalene-2,2'-diolato)-tetrakis(pyridine)-di-cobalt dichloride pyridine unknown solvate (2014) (0)
CCDC 1433190: Experimental Crystal Structure Determination : (1,3-bis(2-cyclohexyl-1-naphthyl)imidazolidin-2-ylidene)-chloro-(eta2,eta2-cycloocta-1,5-diene)-iridium unknown solvate (2016) (0)
Improving classification of correct and incorrect protein–protein docking models by augmenting the training set (2022) (0)
CCDC 894990: Experimental Crystal Structure Determination : (2-(1,3-bis(2,6-Di-isopropylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-(2,6-dimethylpyridine)-hydrido-palladium(ii) (2013) (0)
Corrigendum: Synthesis, Structure and Catalytic Activity of NHC-AgI Carboxylate Complexes. (2016) (0)
Mechanism of Ru‐ and Mo‐Catalyzed Olefin Metathesis (2008) (0)
Ai)-Catalyzed (3 + 2) Cycloaddition of Azides and Mono- or Disubstituted Alkynes (2006) (0)
CCDC 894983: Experimental Crystal Structure Determination : (2-(1,3-bis(2-Methylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium(ii) (2013) (0)
Cluster-Continuum Model as a Sanity Check of Sodium Ions' Gibbs Free Energies of Transfer. (2022) (0)
The reaction mechanism of the Suzuki-Miyaura cross-coupling reaction . The role of the precatalyst activation (2017) (0)
Stability and halide selectivity of the fluoride riboswitch explained (2014) (0)
Cationic palladium(II)-indenyl complexes bearing phosphines as ancillary ligands: synthesis, and study of indenyl amination and anticancer activity. (2022) (0)
CCDC 1024813: Experimental Crystal Structure Determination : 4,5-Dichloro-1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazole-2-selenone unknown solvate (2015) (0)
Straightforward synthesis of [Cu(NHC)(alkynyl)] and [Cu(NHC)(thiolato)] complexes (NHC = N-Heterocyclic Carbene) (2021) (0)
Steric Maps as a Tool to Analyze Organometallic Complexes (2013) (0)
CCDC 999630: Experimental Crystal Structure Determination : dibenzyl-(2,2'-(((2-phenylethyl)imino)bis(methylene))bis(4,6-di-t-butylphenolato))-zirconium toluene solvate (2014) (0)
Theoretical Underpinning of Synergetic Ir/Cu-Metallaphotoredox Catalysis in Multicomponent C–N Cross-Coupling Reactions (2023) (0)
Title: Assessing the pKa-Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study Authors: Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, (2018) (0)
Cover Picture: Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation (Angew. Chem. Int. Ed. 11/2019) (2019) (0)
CCDC 1010349: Experimental Crystal Structure Determination : aqua-(ethane-1,2-diylbis(di-t-butylphosphine))-(trifluoromethanesulfonato)-palladium(ii) trifluoromethanesulfonate (2015) (0)
CCDC 904639: Experimental Crystal Structure Determination : 3-Cyclopentyl-1-mesityl-1H-imidazol-3-ium tetrafluoroborate (2014) (0)
ff ects in mixed N-heterocyclic carbene / phosphite indenylidene ruthenium metathesis catalysts † (2019) (0)
CCDC 1024816: Experimental Crystal Structure Determination : 2-Phenyl-2,5,6,8-tetrahydro-3H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-selone (2015) (0)
CCDC 1449338: Experimental Crystal Structure Determination : Benzoato-(1,3-bis(tricyclo[3.3.1.13,7]decan-1-yl)-2,3-dihydro-1H-imidazol-2-ylidene)-silver(i) (2016) (0)
P-SENS e ffi ciency in reactive heterogeneous catalysts from hydrophilicity † (2018) (0)
CCDC 973621: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamidato)-methyl-pyridine-palladium (2014) (0)
CCDC 933067: Experimental Crystal Structure Determination : Dicarbonyl-chloro-(1-cycloheptyl-3-mesitylimidazol-2-ylidene)-iridium (2014) (0)
CCDC 894986: Experimental Crystal Structure Determination : (2-(1,3-Dimesityl-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-methyl-pyridine-palladium(ii) (2013) (0)
A Two-Dimensional Cation-Deficient Ti0.87o2 Artificial Protection Layer for Stable Sodium Metal Anodes (2023) (0)
CCDC 977278: Experimental Crystal Structure Determination : dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(2-(ethoxycarbonyl)-5-nitrobenzylidene)-ruthenium (2014) (0)
CCDC 894982: Experimental Crystal Structure Determination : bis(mu~3~-2-(1,3-bis(2-Methylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-bis(mu~2~-chloro)-bis(acetone)-dimethyl-di-lithium-di-palladium(ii) (2013) (0)
CCDC 897156: Experimental Crystal Structure Determination : bis(2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)-palladium(ii) 1,1,2,2-tetrachloroethane solvate (2013) (0)
cis-trans Isomerization of Dichloro Benzylidene Ruthenium Complexes as Key for their Activation as Catalysts in Olefin Metathesis Reactions (2013) (0)
CCDC 973618: Experimental Crystal Structure Determination : Chloro-(2-(bis(2-methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamide)-methyl-palladium dichloromethane solvate (2014) (0)
CCDC 876822: Experimental Crystal Structure Determination : Dichloro-(1-cyclopentyl-3-mesityl-2,3-dihydro-1H-imidazol-2-ylidene)-(2-(isopropoxy)benzylidene)-ruthenium (2014) (0)
Molecular modeling of regioselectivity in the propene polymerization with early transition metals (2002) (0)
A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)] (NHC = N-Heterocyclic Carbene). (2022) (0)
Use of the COCOMAPS web server to analyze and visualize the interface of biomolecular complexes in crystal structures (2019) (0)
CCDC 861317: Experimental Crystal Structure Determination : (S)-(eta^3^-1-phenylprop-1-en-3-yl)-(1,3-bis(2-cyclooctylnaphthalen-1-yl)-4,5-diphenylimidazolidin-2-ylidene)-chloro-palladium ethyl acetate solvate (2012) (0)
Revealing Contact Cormation Characteristics of Bacteria : A Single Cell AFM Study in Combination with MC Simulations (2017) (0)
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts. (2022) (0)
Mechanism of stereospecific polymerization of acrylates catalyzed by Group 4 metallocenes (2006) (0)
Switchable diastereoselective Michael addition catalyzed by crown ethers (2017) (0)
CCDC 1030163: Experimental Crystal Structure Determination : (mu-phenolato)-bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-di-gold tetrafluoroborate dichloromethane solvate (2016) (0)
Chiral oxazolidines acting as transient hydroxyalkyl-functionalized N-heterocyclic carbenes: an efficient route to air stable copper and gold complexes for asymmetric catalysis (2022) (0)
Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD(T1) atomization energies of neutral H,C,O‐compounds (2022) (0)
Mechanis of syndiotactic polymerization of propene promoted by Bis(phenoxyimine)titanium catalysts (2002) (0)
Compounded Interplay of Kinetic and Thermodynamic Control over Comonomer Sequences by Lewis Pair Polymerization. (2022) (0)
CCDC 1001988: Experimental Crystal Structure Determination : (mu~2~-3,3'-bis((2-((3,5-Di-t-butyl-2-oxybenzylidene)amino)cyclohexyl)carbonoimidoyl)biphenyl-2,2'-diolato)-bis(pyridine)-di-cobalt dichloride unknown solvate (2014) (0)
Front Cover: Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions (ChemSusChem 19/2018) (2018) (0)
Highly Latent Metathesis Initiators Bearing 8-Quinolinolate co-Ligands. (2012) (0)
Importance of cis-trans Isomerization of Dichloro Ruthenium Complexes for Olefin Metathesis Reactions (2014) (0)
Insertion Polymerization of Polar Monomers (2011) (0)
Synthesis of 3-Fluoro-3-aryl Oxindoles: Direct Enantioselective α-Arylation of Amides. (2012) (0)
RCM of Hindered Olefins: A Theoretical and Experimental Study. (2010) (0)
Ambivalent Role of Rotamers in Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Enantioselective Ring-Opening Cross-Metathesis (2023) (0)
Nickel-catalyzed Suzuki–Miyaura cross-couplings of aldehydes (2019) (0)
Mechanism of CO2 Fixation by IrI–X Bonds (X = OH, OR, N, C) (Eur. J. Inorg. Chem. 28/2015) (2015) (0)
CCDC 1419409: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(1,3-bis(2-methylphenyl)imidazolidin-2-ylidene)-ruthenium (2015) (0)
CCDC 933140: Experimental Crystal Structure Determination : (2-(bis(2-(Trifluoromethyl)phenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium (2014) (0)
A bifunctional catalyst based on carbon quantum dots/mesoporous SrTiO3 heterostructure for cascade photoelectrochemical nitrogen reduction (2022) (0)
Barium-Catalysed Dehydrocoupling of Hydrosilanes and Borinic Acids: A Mechanistic Insight. (2020) (0)
CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions (2012) (0)
Occurrence and stability of anion–π interactions between phosphate and nucleobases in functional RNA molecules (2022) (0)
Stereocontrol mechanism for the methyl methacrylate polymerization promoted by group 4 metallocenes (2008) (0)
A green route to platinum N-heterocyclic carbene complexes: mechanism and expanded scope. (2022) (0)
J. Mater. Chem. C, 2015, 3, 12032 SI (2015) (0)
Feasibility of N 2 binding and reduction into ammonia at Fe-deposited-on MoS 2 2 D sheets : A DFT study (2017) (0)
CCDC 857933: Experimental Crystal Structure Determination : (eta^3^-1-Phenylallyl)-chloro-(1,3-bis(2,6-bis(diphenylmethyl)-4-methylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)-palladium benzene solvate (2012) (0)
CCDC 1448761: Experimental Crystal Structure Determination : (mu2-1,1'-methylenebis(3-methyl-2,3-dihydro-1H-imidazol-2-ylidene))-tetrachloro-di-gold bis(hexafluorophosphate) (2016) (0)
How Phenyl Makes a Difference: Mechanistic Insights into the Ruthenium(II)‐Catalyzed Isomerization of Allylic Alcohols. (2014) (0)
Understanding W/H-ZSM-5 Catalysts for the Dehydroaromatization of Methane (2023) (0)
CCDC 893845: Experimental Crystal Structure Determination : (1,3-bis(di-t-butylphosphino)propane)-(trifluoromethanesulfonato)-palladium trifluoromethanesulfonate (2013) (0)
Theoretical calculations on rhodamines and MD characterization of the rhodamine-labeled N-lobe of troponin C (2005) (0)
Computational hints in olefin metathesis (2014) (0)
CCDC 910695: Experimental Crystal Structure Determination : Tricarbonyl-(eta^5^-2-oxido-1,3-bis(trimethylsilyl)-1,4,5,6-tetrahydropentalen-1-yl)-iron (2014) (0)
Mechanism of Stereospecific Propene Polymerization Promoted by Metallocene and Nonmetallocene Catalysts (2011) (0)
CCDC 1407688: Experimental Crystal Structure Determination : (mu2-1,1'-ethane-1,2-diylbis(3-methyl-2,3-dihydro-1H-imidazol-2-ylidene))-di-gold bis(hexafluorophosphate) (2016) (0)
CCDC 957250: Experimental Crystal Structure Determination : 1,3-Di-t-butyl-1H-imidazol-3-ium bis(methoxycarbonyl)methanide (2014) (0)
(Invited) SEI or Solvation Structure: What Determines Electrode Stability in Rechargeable Batteries? (2020) (0)
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization (2021) (0)
CCDC 1449340: Experimental Crystal Structure Determination : Benzoato-(1,3-bis(2,6-bis(pentan-3-yl)phenyl)-2,3-dihydro-1H-imidazol-2-ylidene)-silver(i) (2016) (0)
CCDC 1024818: Experimental Crystal Structure Determination : 5-(((t-Butyl(dimethyl)silyl)oxy)(diphenyl)methyl)-2-phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazole-3-selenone (2015) (0)
Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides (2019) (0)
METAL-LIGAND CATALYZED HETEROCYCLIZATION OF ALLENIC ALCOHOLS (2019) (0)
CCDC 873769: Experimental Crystal Structure Determination : (1,3-bis(2,6-Di-isopropylphenyl)imidazol-2-ylidene)-(formato-O)-hydrido-(tricyclohexylphosphine)-palladium tetrahydrofuran solvate (2014) (0)
CCDC 1024814: Experimental Crystal Structure Determination : 1,3-Dimesitylimidazolidine-2-selenone (2015) (0)
CCDC 1446070: Experimental Crystal Structure Determination : tris(Pentafluorophenyl)-(triethylsilyl formate)-boron (2016) (0)
Complexation of trichlorosalicylic acids by alkaline and first row transition metals as a switch for their antibacterial activity (2017) (0)
CCDC 894985: Experimental Crystal Structure Determination : (2-(1,3-Dimesityl-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium toluene solvate (2013) (0)
Front Cover: Barium‐Catalysed Dehydrocoupling of Hydrosilanes and Borinic Acids: A Mechanistic Insight (Chem. Eur. J. 16/2020) (2020) (0)
CCDC 1014178: Experimental Crystal Structure Determination : (2,2'-bipyridine-6,6'-dicarboxylato)-bis(6-methoxyisoquinoline)-ruthenium methanol solvate trihydrate (2014) (0)
Ruthenium‐Catalyzed Regioselective 1,2‐Hydrosilylation of N‐Heteroarenes (2023) (0)
Selection of Low-Dimensional 3-D Geometric Descriptors for Accurate Enantioselectivity Prediction (2022) (0)
CCDC 1407689: Experimental Crystal Structure Determination : bis(mu-1,1'-ethane-1,2-diylbis(3-methylimidazol-2-ylidene))-tetrachloro-di-gold dichloride bis(phosphoric acid) dihydrate (2016) (0)
What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the p -accepting abilities of N -heterocyclic carbenes? ChemicalScience EDGE ARTICLE (2015) (0)
Front Cover: Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides (Chem. Eur. J. 29/2019) (2019) (0)
Merging Rh-catalyzed C-H Functionalization and Cascade Cyclization to Enable Propargylic Alcohols as Three-Carbon Synthons. (2022) (0)
CCDC 1441032: Experimental Crystal Structure Determination : 5-methoxy-1,4-bis(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazole (2016) (0)
Towards More Realistic Computational Modeling of Homogeneous Catalysis by Density Functional Theory: Combined QM/MM and ab initio Molecular Dynamics (1999) (0)
CCDC 945381: Experimental Crystal Structure Determination : 1-Cyclododecyl-3-(4-hydroxy-2,6-dimethylphenyl)-1H-imidazol-3-ium chloride chloroform solvate (2014) (0)
CCDC 894989: Experimental Crystal Structure Determination : (2-(1,3-bis(2,6-Di-isopropylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-methyl-pyridine-palladium(ii) (2013) (0)
Identification of distinctive structural and optoelectronic properties of Bi2O3 polymorphs controlled by tantalum addition (2022) (0)
[Pd(IPr*)(cinnamyl)Cl]. An Efficient Precatalyst for the Preparation of Tetra-ortho-substituted Biaryls by Suzuki—Miyaura Cross-Coupling. (2012) (0)
Titelbild: Oxidative Addition to Palladium(0) Made Easy through Photoexcited-State Metal Catalysis: Experiment and Computation (Angew. Chem. 11/2019) (2019) (0)
CCDC 1449341: Experimental Crystal Structure Determination : (1,3-bis(2,6-bis(pentan-3-yl)phenyl)-2,3-dihydro-1H-imidazol-2-ylidene)-(4-chlorobenzoato)-silver(i) (2016) (0)
CCDC 977700: Experimental Crystal Structure Determination : Acetone-(2-(bis(2-methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamidato)-methyl-palladium pentane solvate (2014) (0)
Bimetallic Fe-Co Catalysts for the One Step Selective Hydrogenation of CO2 to Liquid Hydrocarbons (2023) (0)
Nickel Mediated Enantioselective Photoredox Allylation of Aldehydes with Visible Light (2021) (0)
A Career in Catalysis: Jean-Marie M. Basset (2022) (0)
CCDC 921286: Experimental Crystal Structure Determination : Chloro-(1-cyclododecyl-3-mesityl-2,3-dihydro-1H-imidazol-2-yl)-copper(i) (2014) (0)
Toward rational design of new photocatalytic materials for solar fuel generation using density functional theory (2018) (0)
vanadium oxytriisopropoxide ( VO ( O i Pr ) 3 ) on dehydroxylated silica ; analysis of surface complexes and thermal restructuring mechanism † (2018) (0)
A Symmetric Aqueous Magnesium Ion Supercapattery Based on Covalent Organic Frameworks (2022) (0)
Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions (2018) (0)
Constructing Active BN Sites in Carbon Nanosheets for High-Capacity and Fast Charging Toward Potassium Ion Storage. (2023) (0)
CCDC 887968: Experimental Crystal Structure Determination : Dichloro-bis(tricyclohexylphosphine)-(3-phenylindenylidene)-ruthenium tetrahydrofuran solvate (2014) (0)
NHC—Copper(I) Halide‐Catalyzed Direct Alkynylation of Trifluoromethyl Ketones on Water. (2016) (0)
Catalyst Activity and Selectivity in Isomerizing Alkoxycarbonylation of Unsaturated Fatty Acids to Linear Diesters (2013) (0)
N -Heterocyclic Carbenes: An Introductory Overview (2010) (0)
CO 2 -DERIVED CARBONATES AND POLYCARBONATES TO METHANOL AND DIOLS VIA METAL LIGAND COOPERATIVE CATALYSIS (2019) (0)
Physical and numerical aspects of sodium ion solvation free energies via the cluster-continuum model. (2022) (0)
Ammonia Synthesis via an Associative Mechanism on Alkali Earth Metal Sites of Ca3CrN3H. (2023) (0)
Mechanism of Activation of cis-Dihalo Benzylidene Ruthenium (pre-)Catalysts in Olefin Metathesis Reactions (2013) (0)
Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS2, WSe2, and Their Lateral Heterojunctions) and Liquid Water (2022) (0)
CCDC 999049: Experimental Crystal Structure Determination : (1,3-bis(2,6-Di-isopropyl-4-methoxyphenyl)imidazolidin-2-ylidene)-dichloro-(3-phenyl-1H-inden-1-ylidene)-triphenylphosphine-ruthenium n-pentane solvate (2015) (0)
CCDC 977701: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-(2-(trifluoromethyl)phenyl)benzenesulfonamidato)-(dimethyl sulfoxide)-methyl-palladium (2014) (0)
CCDC 977279: Experimental Crystal Structure Determination : dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(2-(ethoxycarbonyl)-4-nitrobenzylidene)-ruthenium unknown solvate (2014) (0)
CCDC 1010350: Experimental Crystal Structure Determination : dichloro-(methylenebis(di-t-butylphosphine))-palladium(ii) (2015) (0)
Intermolecular Interactions Mediated Nonflammable Electrolyte for High‐Voltage Lithium Metal Batteries in Wide Temperature (2023) (0)
A protein-protein docking decoys set from three different rigid body methods (2020) (0)

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What Schools Are Affiliated With Luigi Cavallo?

Luigi Cavallo is affiliated with the following schools:

Yokohama National University
University of Turin
University of New Orleans
University of Zurich
University of Western Ontario
University of Calgary
University of East Anglia
University of Salerno
King Abdullah University of Science and Technology
University of Girona