Haijun Jiao
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Computer Science
Haijun Jiao's Degrees
- PhD Computer Science Stanford University
- Masters Computer Science University of California, Berkeley
- Bachelors Computer Science University of California, Berkeley
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(Suggest an Edit or Addition)Haijun Jiao's Published Works
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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
- Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe. (1996) (4132)
- Catalytic Markovnikov and anti-Markovnikov functionalization of alkenes and alkynes: recent developments and trends. (2004) (770)
- Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity. (2001) (730)
- An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties (1997) (694)
- What is aromaticity? (1996) (641)
- Selective Catalytic Hydrogenations of Nitriles, Ketones, and Aldehydes by Well-Defined Manganese Pincer Complexes. (2016) (355)
- Aromaticity and Antiaromaticity in Five‐Membered C4H4X Ring Systems: “Classical” and “Magnetic” Concepts May Not Be “Orthogonal” (1995) (349)
- Spherical Aromaticity in Ih Symmetrical Fullerenes: The 2(N+1)2 Rule. (2000) (283)
- The acenes: is there a relationship between aromatic stabilization and reactivity? (2001) (227)
- Mild and selective hydrogenation of aromatic and aliphatic (di)nitriles with a well-defined iron pincer complex (2014) (226)
- Hydrogenation of esters to alcohols with a well-defined iron complex. (2014) (222)
- Hydrogenation of Esters to Alcohols Catalyzed by Defined Manganese Pincer Complexes. (2016) (201)
- Insight into CH(4) formation in iron-catalyzed Fischer-Tropsch synthesis. (2009) (184)
- Development of a general palladium-catalyzed carbonylative Heck reaction of aryl halides. (2010) (180)
- Chemisorption of CO2 on nickel surfaces. (2005) (172)
- Besides N(2), What Is the Most Stable Molecule Composed Only of Nitrogen Atoms? (1996) (163)
- Magnetic Evidence for the Aromaticity and Antiaromaticity of Charged Fluorenyl, Indenyl, and Cyclopentadienyl Systems (1997) (161)
- Aromaticity of pericyclic reaction transition structures: magnetic evidence (1998) (149)
- Manganese(I)-Catalyzed Enantioselective Hydrogenation of Ketones Using a Defined Chiral PNP Pincer Ligand. (2017) (131)
- Factors Controlling the Interaction of CO2 with Transition Metal Surfaces (2007) (131)
- A route to form initial hydrocarbon pool species in methanol conversion to olefins over zeolites (2014) (130)
- Facts and Artifacts about Aromatic Stability Estimation (2003) (129)
- A Stable Manganese Pincer Catalyst for the Selective Dehydrogenation of Methanol (2016) (128)
- A general study of [(eta5-Cp')2Ti(eta2-Me3SiC2SiMe3)]-catalyzed hydroamination of terminal alkynes: regioselective formation of Markovnikov and anti-Markovnikov products and mechanistic explanation (Cp'=C5H5, C5H4Et, C5Me5). (2004) (126)
- Kinetic aspect of CO2 reforming of CH4 on Ni(111): A density functional theory calculation (2007) (125)
- Geometric and Energetic Aspects of Aluminum Nitride Cages (2003) (125)
- The mechanism of potassium promoter: enhancing the stability of active surfaces. (2011) (121)
- Spherical Aromaticity of Inorganic Cage Molecules. (2001) (119)
- Enhanced electrocatalytic N2 reduction via partial anion substitution in titanium oxide-carbon composites. (2019) (118)
- Unravelling the Mechanism of Basic Aqueous Methanol Dehydrogenation Catalyzed by Ru-PNP Pincer Complexes. (2016) (116)
- Synthesis and characterization of hypoelectronic rhenaboranes. Analysis of the geometric and electronic structures of species following neither borane nor metal cluster electron-counting paradigms. (2004) (111)
- Formic Acid Dehydrogenation on Ni(111) and Comparison with Pd(111) and Pt(111) (2012) (110)
- ARE THE MOST STABLE FUSED HETEROBICYCLES THE MOST AROMATIC (1996) (107)
- CO2 reforming of CH4 on Ni(111): a density functional theory calculation. (2006) (103)
- A "Conjugal" Consanguineous Family of Butadiynediyl-Derived Complexes: Synthesis and Electronic Ground States of Neutral, Radical Cationic, and Dicationic Iron/Rhenium C4 Species (2000) (102)
- An industrially viable catalyst system for palladium-catalyzed telomerizations of 1,3-butadiene with alcohols. (2004) (102)
- Control of coordinatively unsaturated Zr sites in ZrO2 for efficient C–H bond activation (2018) (101)
- Stability of β-Mo2C Facets from ab Initio Atomistic Thermodynamics (2011) (99)
- Fe3O4 surface electronic structures and stability from GGA + U (2012) (98)
- A Stable Neutral Silaaromatic Compound, 2-{2,4,6-Tris[bis(trimethylsilyl)methyl]phenyl}- 2-silanaphthalene (1997) (95)
- CO dissociation on clean and hydrogen precovered Fe(111) surfaces (2007) (88)
- IS KEKULENE REALLY SUPERAROMATIC (1996) (88)
- Double Aromaticity in the 3,5-Dehydrophenyl Cation and in Cyclo[6]carbon (1994) (87)
- Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations (2014) (86)
- Exploring Furfural Catalytic Conversion on Cu(111) from Computation (2015) (84)
- Ruthenium-catalyzed asymmetric epoxidation of olefins using H2O2, part II: catalytic activities and mechanism. (2006) (82)
- Aromaticity and Antiaromaticity in Oligocyclic Annelated Five-Membered Ring Systems (1998) (81)
- Improved Second Generation Iron Pincer Complexes for Effective Ester Hydrogenation (2016) (80)
- Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods (2003) (80)
- Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States. (2004) (79)
- Ruthenium-catalyzed asymmetric epoxidation of olefins using H2O2, part I: synthesis of new chiral N,N,N-tridentate pybox and pyboxazine ligands and their ruthenium complexes. (2006) (78)
- Monocyclic (CH)9+ -A Heilbronner Möbius Aromatic System Revealed. (1998) (78)
- When Density Functional Approximations Meet Iron Oxides. (2016) (77)
- The Cope Rearrangement Transition Structure Is Not Diradicaloid, but Is It Aromatic? (1995) (75)
- Hydrogen Adsorption Structures and Energetics on Iron Surfaces at High Coverage (2014) (75)
- Surface morphology of Hägg iron carbide (χ-Fe5C2) from ab initio atomistic thermodynamics (2012) (74)
- Density function theory study of CO adsorption on Fe3O4(111) surface. (2006) (73)
- The scope and mechanism of palladium-catalysed Markovnikov alkoxycarbonylation of alkenes (2016) (73)
- Cooperative Catalysis with Iron and a Chiral Brønsted Acid for Asymmetric Reductive Amination of Ketones (2014) (73)
- Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study (1994) (73)
- Synthesis of a New Chiral Bisphospholane Ligand for the Rh(I)-Catalyzed Enantioselective Hydrogenation of Isomeric β-Acylamido Acrylates (2003) (73)
- Synthesis of Stable 2-Silanaphthalenes and Their Aromaticity (1999) (72)
- Bonding and electronic structure in consanguineous and conjugal iron and rhenium sp carbon chain complexes [MC4M'](n)+: computational analyses of the effect of the metal. (2003) (71)
- ANNELATED SEMIBULLVALENES : A THEORETICAL STUDY OF HOW THEY COPE WITH STRAIN (1997) (70)
- Magnetic Properties of Aromatic Transition States: The Diels–Alder Reactions (1994) (70)
- What is the most stable B24N24 fullerene (2004) (68)
- Estimation of C−C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods (2002) (67)
- Formation of CHx Species from CO Dissociation on Double-Stepped Co(0001): Exploring Fischer−Tropsch Mechanism (2008) (67)
- Investigation of a putative mobius aromatic hydrocarbon. The effect of benzannelation on mobius [4n]annulene aromaticity. (2005) (65)
- A general study of aryloxo and alkoxo ligands in the titanium-catalyzed intermolecular hydroamination of terminal alkynes (2005) (64)
- A highly tunable family of chiral bisphospholanes for rh-catalyzed enantioselective hydrogenation reactions. (2006) (64)
- A perfectly square-planar tetracoordinated oxygen in a tetracopper cluster-based coordination polymer. (2011) (63)
- A new strategy for the efficient synthesis of 2-methylfuran and γ-butyrolactone (2003) (62)
- Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues (2001) (62)
- Domino catalysis: palladium-catalyzed carbonylation of allylic alcohols to β,γ-unsaturated esters. (2013) (62)
- Aromaticity of Annelated Borepins (1997) (61)
- Iridium‐Catalyzed Hydrogenation of Carboxylic Acid Esters (2014) (61)
- CH4 dissociation on Ni surfaces: Density functional theory study (2006) (60)
- The 2(N+1)2 rule for spherical aromaticity: further validation (2001) (60)
- Stability and aromaticity of the cyclopenta-fused pyrene congeners. (2002) (59)
- Brønsted Acidity of Isomorphously Substituted ZSM-5 by B, Al, Ga, and Fe. Density Functional Investigations (2002) (58)
- Enantioselective hydrogenation with self-assembling rhodium phosphane catalysts: influence of ligand structure and solvent. (2007) (58)
- Progress in Carbonylative‐Heck Reactions of Aryl Bromides: Catalysis and DFT Studies (2011) (58)
- The structure and electronic property of BN nanotube (2006) (57)
- Dissociative Hydrogen Adsorption on the Hexagonal Mo2C Phase at High Coverage (2014) (57)
- Structure and neutral homoaromaticity of metallacyclopentene, -pentadiene, -pentyne, and -pentatriene: a density functional study (2003) (56)
- Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of o‐Benzyne (1997) (56)
- Surface structure and energetics of oxygen and CO adsorption on α-Mo2C(0001) (2005) (56)
- Introductory lecture. Electrostatic acceleration of the 1,5-H shifts in cyclopentadiene and in penta-1,3-diene by Li+ complexation: aromaticity of the transition structures (1994) (55)
- Single Gold Atom Adsorption on the Fe3O4(111) Surface (2012) (55)
- Structure and stability of B+13 clusters (1998) (55)
- Benign catalysis with iron: unique selectivity in catalytic isomerization reactions of olefins. (2012) (54)
- Cobalt Pincer Complexes for Catalytic Reduction of Carboxylic Acid Esters. (2018) (54)
- Elimination of the Barrier to Cope Rearrangement in Semibullvalene by Li+ Complexation (1993) (54)
- Density functional theory study of CO adsorption on the (100), (001) and (010) surfaces of Fe3C (2007) (53)
- Density functional theory study into the adsorption of CO2, H and CHx (x = 0-3) as well as C2H4 on α-Mo2C(0001) (2006) (53)
- Boron nitride cages from B12N12 to B36N36: square–hexagon alternants vs boron nitride tubes (2006) (53)
- Chain growth mechanism of Fischer–Tropsch synthesis on Fe5C2(0 0 1) (2011) (53)
- A detailed theoretical analysis of the 1,7-sigmatropic hydrogen shift : the Möbius character of the eight-electron transition structure (1993) (52)
- How to insulate a reactive site from a perfluoroalkyl group: photoelectron spectroscopy, calorimetric, and computational studies of long-range electronic effects in fluorous phosphines P((CH(2))(m)(CF(2))(7)CF(3))(3). (2002) (52)
- High Coverage CO Activation Mechanisms on Fe(100) from Computations (2014) (51)
- New Boron Nitride B24N24 Nanotube (2003) (50)
- The effect of phase composition and crystallite size on activity and selectivity of ZrO2 in non-oxidative propane dehydrogenation (2019) (50)
- Structure and energetics of hydrogen adsorption on Fe3O4(111) (2009) (50)
- Isopropanol adsorption on γ-Al2O3 surfaces: A computational study (2009) (49)
- Selective catalytic hydrogenation of nitriles to primary amines using iron pincer complexes (2016) (49)
- Adsorption Equilibria of CO Coverage on β-Mo2C Surfaces (2012) (49)
- High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface (2014) (49)
- CO Hydrogenation Reaction on Sulfided Molybdenum Catalysts (2009) (48)
- A [10]Annulene isomer may be aromatic, after all (1995) (48)
- Chemical Shifts of the (N)Phenylenes and Related Compounds (1998) (48)
- Phosphine-imidazolyl ligands for the efficient ruthenium-catalyzed hydrogenation of carboxylic esters. (2012) (47)
- Determining surface structure and stability of ε-Fe2C, χ-Fe5C2, θ-Fe3C and Fe4C phases under carburization environment from combined DFT and atomistic thermodynamic studies (2015) (47)
- Density functional theory study of CO adsorption on Fe5C2(001), -(100), and -(110) surfaces (2004) (47)
- Stability and Reactivity of Intermediates of Methanol Related Reactions and C–C Bond Formation over H-ZSM-5 Acidic Catalyst: A Computational Analysis (2016) (46)
- Mechanisms and Energies of Water Gas Shift Reaction on Fe-, Co-, and Ni-Promoted MoS2 Catalysts (2012) (46)
- Mechanisms of Mo2C(101)-Catalyzed Furfural Selective Hydrodeoxygenation to 2-Methylfuran from Computation (2016) (45)
- Electrostatic Acceleration of Electrolytic Reactions by Metal Cation Complexation: The Cyclization of 1,3-cis-5-Hexatriene into 1,3-Cyclohexadiene and the 1,5-Hydrogen Shift in Cyclopentadiene. The Aromaticity of the Transition Structures (1995) (45)
- Combining Isocyanides with Carbon Dioxide in Palladium-Catalyzed Heterocycle Synthesis: N3-Substituted Quinazoline-2,4(1H,3H)-diones via a Three-Component Reaction (2017) (45)
- Ferrocenyl-substituted metallacycles of titanocenes: oligocyclopentadienyl complexes with promising properties. (2011) (44)
- Are Metallocene-Acetylene (M = Ti, Zr, Hf) Complexes Aromatic Metallacyclopropenes? (2010) (44)
- Nitrile-nitrile C-C coupling at group 4 metallocenes to form 1-metalla-2,5-diaza-cyclopenta-2,4-dienes: synthesis and reactivity. (2013) (44)
- Fine-tuning the reactivity and stability by systematic ligand variations in CpCo(I) complexes as catalysts for [2+2+2] cycloaddition reactions. (2013) (44)
- Large Effects of Medium on Geometries. An ab Initio Study (1994) (44)
- Synthetic, spectral and catalytic activity studies of ruthenium bipyridine and terpyridine complexes: Implications in the mechanism of the ruthenium(pyridine-2,6-bisoxazoline)(pyridine-2,6-dicarboxylate)-catalyzed asymmetric epoxidation of olefins utilizing H2O2 (2006) (43)
- In situ formation of ZnOx species for efficient propane dehydrogenation (2021) (43)
- Coverage dependent water dissociative adsorption on Fe(110) from DFT computation. (2015) (43)
- Hydrogenation of Aliphatic and Aromatic Nitriles Using a Defined Ruthenium PNP Pincer Catalyst (2015) (43)
- High Coverage Water Aggregation and Dissociation on Fe(100): A Computational Analysis (2014) (42)
- On the Role of a Cobalt Promoter in a Water-Gas-Shift Reaction on Co-MoS2 (2010) (42)
- DFT+U Study of Molecular and Dissociative Water Adsorptions on the Fe3O4(110) Surface (2013) (41)
- HCo(CO)3-Catalyzed Propene Hydroformylation. Insight into Detailed Mechanism (2003) (41)
- Density Functional Theory Study on Surface CxHy Formation from CO Activation on Fe3C(100) (2010) (41)
- Evidence for the Möbius aromatic character of eight π electron conrotatory transition structure. Magnetic criteria (1994) (40)
- Molybdenum carbide catalysed hydrogen production from formic acid – A density functional theory study (2014) (40)
- Ruthenium/Imidazolylphosphine catalysis: hydrogenation of aliphatic and aromatic nitriles to form amines. (2014) (40)
- CO2 dissociation on Ni(2 1 1) (2009) (39)
- Cobalt‐Catalyzed Aqueous Dehydrogenation of Formic Acid (2019) (39)
- High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and thermodynamics. (2015) (38)
- Cooperative catalytic methoxycarbonylation of alkenes: uncovering the role of palladium complexes with hemilabile ligands† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02964k (2018) (37)
- Hydrogen adsorption on a Mo27S54 cluster: A density functional theory study (2006) (37)
- Reactions of Group 4 metallocene complexes with mono- and diphenylacetonitrile: formation of unusual four- and six-membered metallacycles. (2013) (37)
- Activation mechanisms of H2, O2, H2O, CO2, CO, CH4 and C2Hx on metallic Mo2C(001) as well as Mo/C terminated Mo2C(101) from density functional theory computations (2016) (37)
- Hydrogen generation from formic acid decomposition on Ni(2 1 1), Pd(2 1 1) and Pt(2 1 1) (2013) (37)
- Structures and energies of coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110), and Fe5C2(100). (2005) (36)
- A convenient and selective palladium-catalyzed aerobic oxidation of alcohols. (2013) (36)
- Structure–Activity–Selectivity Relationships in Propane Dehydrogenation over Rh/ZrO2 Catalysts (2020) (36)
- Reactivity of surface OH in CH4 reforming reactions on Ni(111): A density functional theory calculation (2009) (36)
- Preparation of novel unsymmetrical bisindoles under solvent-free conditions: synthesis, crystal structures, and mechanistic aspects. (2007) (35)
- FORMIC ACID DEHYDROGENATION ON SURFACES — A REVIEW OF COMPUTATIONAL ASPECT (2013) (35)
- Highly Aromatic Planar all-cis-[10]Annulene Derivatives (1996) (35)
- Stable surface terminations of orthorhombic Mo2C catalysts and their CO activation mechanisms (2014) (35)
- A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os) (2016) (34)
- BN-doped fullerenes: an NICS characterization. (2001) (34)
- [5]Pericyclynes Are Not Homoaromatic. (1996) (34)
- Thiophene adsorption and activation on MoP(001), gamma-Mo2N(100), and Ni2P(001): density functional theory studies. (2006) (34)
- Formation of Carbon Species on Ni(111): Structure and Stability (2007) (34)
- Methane formation mechanism in the initial methanol-to-olefins process catalyzed by SAPO-34 (2016) (34)
- Heteroatom-substituted secondary phosphine oxides (HASPOs) as decomposition products and preligands in rhodium-catalysed hydroformylation. (2011) (33)
- A theoretical investigation into the thiophene-cracking mechanism over pure Bronsted acidic zeolites (2008) (32)
- Unraveling the Origins of the Synergy Effect between ZrO2 and CrOx in Supported CrZrOx for Propene Formation in Nonoxidative Propane Dehydrogenation (2020) (32)
- Density functional theory study of hydrogen adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100). (2005) (32)
- Surface structure and stability of MoSx model clusters. (2005) (32)
- Adsorption of NO, NO2, pyridine and pyrrole on α-Mo2C(0001): A DFT study (2007) (32)
- Adsorption and Dissociation of CO as Well as CHx Coupling and Hydrogenation on the Clean and Oxygen Pre-covered Co(0001) Surfaces (2008) (32)
- Isomerization of Allylic Alcohols to Ketones Catalyzed by Well-Defined Iron PNP Pincer Catalysts. (2018) (31)
- The structure and stability of Si60 and Ge60 cages: A computational study (2003) (31)
- Selective hydroalkoxycarbonylation of enamides to N-acyl amino acid esters: synthetic applications and theoretical studies (2004) (31)
- Enantioselective Hydrogenation of Ketones using Different Metal Complexes with a Chiral PNP Pincer Ligand (2019) (31)
- Synthesis of Group 9 Metal‐Olefin Complexes with Identical Ligand Frameworks and Comparison of their Catalytic Activity in [2+2+2] Cycloaddition and other Addition Reactions (2011) (31)
- Structures and Energies of [Co(CO)n]m (m = 0, 1+, 1−) and HCo(CO)n: Density Functional Studies (2002) (31)
- Are the Dmh Symmetric Hxq Rings with 4n + 2 σ-Electrons and Hydrogen Clusters Aromatic? (1996) (30)
- Monocyclic boron carbonyls: novel aromatic compounds. (2003) (30)
- Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20 and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+) (2003) (30)
- Homogeneous cobalt-catalyzed reductive amination for synthesis of functionalized primary amines (2019) (30)
- Fused five-membered rings determine the stability of C60F60. (2008) (30)
- Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition (2016) (29)
- Structure and stability of Fe4C bulk and surfaces: A density functional theory study (2007) (29)
- Aromatic stabilization in heterofullerenes C48X12 (X = N, P, B, Si) (2003) (29)
- Reactions of CO, H2O, CO2, and H2 on the Clean and Precovered Fe(110) Surfaces – A DFT Investigation (2015) (29)
- Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H−, F−, Cl−, Br−, H, He) (2007) (28)
- Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes. (2008) (28)
- Oriented control of Al locations in the framework of Al-Ge-ITQ-13 for catalyzing methanol conversion to propene (2016) (28)
- Synthesis, characterization and reactivity of group 4 metallocene bis(diphenylphosphino)acetylene complexes-a reactivity and bonding study. (2013) (28)
- Mechanism of thiophene hydrodesulfurization on a Mo3S9 model catalyst. A computational study (2005) (28)
- Synthesis, crystal structure, and reactions of the 17-valence-electron rhenium methyl complex [(η5-C5Me5)Re(NO)(P(4-C6H4CH3)3)(CH3)]+ B(3,5-C6H3(CF3)2)4−: experimental and computational bonding comparisons with 18-electron methyl and methylidene complexes (2000) (28)
- Neutral bishomoaromatic semibullvalenes. (2003) (28)
- Non-Metal-Catalyzed Heterodehydrocoupling of Phosphines and Hydrosilanes: Mechanistic Studies of B(C6F5)3-Mediated Formation of P-Si Bonds. (2017) (27)
- Formation of a 1-zircona-2,5-disilacyclopent-3-yne: coordination of 1,4-disilabutatriene to zirconocene? (2010) (27)
- Synthesis of a molecularly defined single-active site heterogeneous catalyst for selective oxidation of N-heterocycles (2018) (27)
- Density functional theory study of CO adsorption on the Fe(111) surface (2004) (27)
- Energetics of Carbon deposition on Fe(100) and Fe(110) surfaces and subsurfaces (2012) (27)
- Si-H bond activation of alkynylsilanes by group 4 metallocene complexes. (2010) (27)
- Surface structure and energetics of hydrogen adsorption on the Fe(111) surface. (2005) (26)
- The structure and stability of B36N36 cages: a computational study (2005) (26)
- Density functional theory study of CO adsorption on molybdenum sulfide. (2005) (26)
- A DFT study on the distributions of Al and Bronsted acid sites in zeolite MCM-22 (2011) (26)
- Copper Promotion in CO Adsorption and Dissociation on the Fe(100) Surface (2014) (26)
- Structures and energies of isolobal (BCO)n and (CH)n cages. (2005) (26)
- A detailed mechanism of thermal CO2 reforming of CH4 (2004) (26)
- The Nature of Cu/ZrO2 catalyst: experimental and theoretical studies (2003) (26)
- Suppressing Metal Leaching in a Supported Co/SiO2 Catalyst with Effective Protectants in the Hydroformylation Reaction (2020) (25)
- Coverage Dependent Water Dissociative Adsorption on the Clean and O-Precovered Fe(111) Surfaces (2015) (25)
- Morphology and Reactivity Evolution of HCP and FCC Ru Nanoparticles under CO Atmosphere (2019) (25)
- Aerobic Oxidative Homo- and Cross-Coupling of Amines Catalyzed by Phenazine Radical Cations. (2018) (25)
- Density functional theory study of triangular molybdenum sulfide nanocluster and CO adsorption on it. (2006) (25)
- Stability of Tetraoxocyclobutane Revised: Perturbation Theory and Density Functional Scheme (2001) (25)
- Structure and stability of boron nitrides: the B28N28 isomers (2005) (24)
- Ligand- and Solvent-Tuned Chemoselective Carbonylation of Bromoaryl Triflates. (2017) (24)
- Selective Base-free Transfer Hydrogenation of α,β-Unsaturated Carbonyl Compounds using iPrOH or EtOH as Hydrogen Source. (2018) (23)
- Theoretical studies on acetylene cyclotrimerization into benzene catalyzed by CpIr fragment (2013) (23)
- Unusual coupling reactions of aldehydes and alkynes: a novel preparation of substituted phthalic acid derivatives by automated synthesis. (2003) (23)
- Mechanisms of H2O and CO2 Formation from Surface Oxygen Reduction on Co(0001) (2016) (23)
- From sunflower oil toward 1,19-diester: Mechanistic elucidation (2013) (23)
- Structural and electronic properties of hetero-transition-metal Keggin anions: a DFT Study of alpha/beta-[XW12O40]n- (X = CrVI, VV, TiIV, FeIII, CoIII, NiIII, CoII, and ZnII) relative stability. (2007) (23)
- Formation of oxygen vacancies on the TiO2(110) surfaces (2005) (22)
- Formation of tri- and tetranuclear titanacycles through decamethyltitanocene-mediated intermolecular C-C coupling of dinitriles. (2015) (22)
- Theoretical study about Mo2C(101)-catalyzed hydrodeoxygenation of butyric acid to butane for biomass conversion (2016) (22)
- Location, distribution and acidity of Al substitution in ZSM-5 with different Si/Al ratios – a periodic DFT computation (2017) (22)
- Structure and Stability of C48 Fullerenes (2004) (22)
- A Theoretical Study of Amines Adsorption in HMOR by using ONIOM2 Method (2004) (21)
- Structures and energies of iron promoted γ-Al2O3 surface: A computational study (2011) (21)
- Mechanism of γ-Al2O3 Support in CO2 Reforming of CH4—A Density Functional Theory Study (2011) (21)
- Studies on the epimerization of diastereomeric lactides (2011) (21)
- The Long Elusive Acepentalene—Experimental and Theoretical Evidence for its Existence (1996) (21)
- Deactivation of the Shvo Catalyst by Ammonia: Synthesis, Characterization, and Modeling (2009) (21)
- Interaction of alkali metals with the Fe3O4(111) Surface (2009) (21)
- Zirconium‐Catalyzed Atom‐Economical Synthesis of 1,1‐Diborylalkanes from Terminal and Internal Alkenes (2020) (21)
- Structure and energy of Mo27SxCy clusters: a density functional theory study. (2006) (21)
- Resurrection of neutral tris-homoaromaticity. (2002) (21)
- Regioselective Hydroformylation of Butadiene: Density Functional Studies (2005) (20)
- Metal–metal interactions across bridging elemental carbon chains: a computational study of odd-carbon complexes (2001) (20)
- Density functional theory study into H2O dissociative adsorption on the Fe5C2(0 1 0) surface (2013) (20)
- What is the product of ketene hydrogenation on Fe5C2(0 0 1): Oxygenates or hydrocarbons? (2007) (20)
- Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorption. (2016) (19)
- Palladium-catalyzed carbonylative coupling of aryl iodides and benzyl acetylenes to 3-alkylidenefuran-2-ones under mild conditions and its density functional theory modeling. (2012) (19)
- P-Chirogenic Xantphos Ligands and Related Ether Diphosphines: Synthesis and Application in Rhodium-Catalyzed Asymmetric Hydrogenation (2017) (19)
- Exploring the mechanisms of aqueous methanol dehydrogenation catalyzed by defined PNP Mn and Re pincer complexes under base-free as well as strong base conditions (2018) (19)
- Theoretical ONIOM2 study on pyridine adsorption in the channels and intersection of ZSM-5. (2005) (19)
- A Highly Diastereoselective Route to Dinaphtho(c,e)(1,2)oxaphosphinines and Their Application as Ligands in Homogeneous Catalysis (2010) (18)
- Mechanistic aspects of catalyzed benzothiophene hydrodesulfurization. A density functional theory study (2005) (18)
- Rhodium-Catalyzed Nonisomerizing Hydroformylation of Methyl Oleate Applying Lactame-Based Phosphoramidite Ligands (2014) (18)
- Dehydration of goethite to hematite from molecular dynamics simulation (2010) (18)
- Carburization of the Fe3O4(111) Surface (2008) (18)
- The role of potassium promoter in surface carbon hydrogenation on Hägg carbide surfaces (2015) (18)
- Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface (2007) (18)
- Structure and stability of endohedral X@Si20H20 complexes (X = Li0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+) (2005) (18)
- Surface morphology of orthorhombic Mo2C catalyst and high coverage hydrogen adsorption (2016) (18)
- From a spin-off to the advantageous use in Diels-Alder reactions: a combined synthetic, spectroscopic and computational approach to N-(dienyl)acylamines. (2004) (18)
- CO Adsorption on Fe4C (100), (110), and (111) Surfaces in Fischer-Tropsch Synthesis (2008) (18)
- Homo- and heterodehydrocoupling of phosphines mediated by alkali metal catalysts (2019) (17)
- Toward Green Acylation of (Hetero)arenes: Palladium-Catalyzed Carbonylation of Olefins to Ketones (2017) (16)
- Density functional investigations into the siting of Fe and the acidic properties of isomorphously substituted mordenite by B, Al, Ga and Fe (2004) (16)
- Are neutral oxocarbons stable? (2003) (16)
- About copper promotion in CH4 formation from CO hydrogenation on Fe(100): A density functional theory study (2017) (16)
- Reaction of CO, H2O, H2 and CO2 on the clean as well as O, OH and H precovered Fe(100) and Fe(111) surfaces (2017) (16)
- Adsorption and Reaction of Surface Carbon Species on Fe5C2(001) (2008) (16)
- Coverage dependent adsorption and co-adsorption of CO and H₂ on the CdI₂-antitype metallic Mo₂C(001) surface. (2015) (16)
- Chemoselective semihydrogenation of alkynes catalyzed by manganese(i)-PNP pincer complexes (2020) (16)
- Group 4 Metallocene Complexes and Cyanopyridines: Coordination or Coupling to Metallacycles (2016) (16)
- Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C606− (2003) (16)
- The Bond Localization Energies in the Aromatic Bismethano[14]annulenes (1997) (15)
- Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?Electronic supplementary information (ESI) available: Total electronic energies and the optimized Cartesian coordinates for all the molecules. See http://www.rsc.org/suppdata/cp/b2/b205507d/ (2002) (15)
- Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol (2010) (15)
- Hydrogenation of Esters to Alcohols with a Well‐Defined Iron Complex. (2015) (15)
- Acrolein Hydrogenation on Ni(111) (2013) (15)
- ISOLOBAL BORON CARBONYL CARBOCATION ANALOGS (2005) (15)
- Hydroformylation and isomerization of allene and propyne: a density functional theory study. (2005) (14)
- Coverage-Dependent N2 Adsorption and Its Modification of Iron Surfaces Structures (2016) (14)
- Tuning the Selectivity of Palladium Catalysts for Hydroformylation and Semihydrogenation of Alkynes: Experimental and Mechanistic Studies (2020) (14)
- QUANTITATIVE EVALUATION OF HYPERCONJUGATION IN THE CYCLOPROPYLCARBINYL CATION AND IN CYCLOPROPYLBORANE (1997) (14)
- Adsorption Structures and Energies of Cun Clusters on the Fe(110) and Fe3C(001) Surfaces (2014) (14)
- Hyperconjugation effect in substituted methyl boranes: an orbital deletion procedure analysis. (2004) (14)
- Mechanistic aspect of ethanol synthesis from methanol under CO hydrogenation condition on MoSx cluster model catalysts (2010) (14)
- Density functional investigation on copper carbonyl complexes (2003) (14)
- New Chiral Cyclopentadienylrhenium Lewis Acids Featuring Fluorinated Triarylphosphanes and Enhanced Acceptor Abilities − An Unusual Carbon−Fluorine Bond Activation in a Metal Coordination Sphere (2001) (14)
- Hydrogen generation by water reduction with [Cp*(2) Ti(OTf)]: identifying elemental mechanistic steps by combined in situ FTIR and in situ EPR spectroscopy supported by DFT calculations. (2013) (14)
- Highly selective visible light-induced Ti-O bond splitting in an ansa-titanocene dihydroxido complex. (2015) (14)
- Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach. (2019) (14)
- Structure and stability of perazido substituted azacycloalkanes, Nn(N3)n (2005) (14)
- Can bridged 1,6-X-[10]annulenes (X = SiH(2), SiMe(2), PH, and S) exist? (2002) (14)
- Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity. (2001) (14)
- Kinetics and thermodynamics of polymethylbenzene formation over zeolites with different pore sizes for understanding the mechanisms of methanol to olefin conversion – a computational study (2016) (14)
- Potassium promotion on CO hydrogenation on the χ-Fe5C2(111) surface with carbon vacancy (2017) (14)
- An ONIOM2 study on pyridine adsorption in the main channels of Li- and Na-MOR (2006) (13)
- Bond Alternation and Aromatic Character in Cyclic Polyenes: Assessment of Theoretical Methods for Computing the Structures and Energies of Bismethano[14]annulenes (1998) (13)
- A Model of a Closed Cycle of Water Splitting Using ansa-Titanocene(III/IV) Triflate Complexes. (2015) (13)
- Mechanisms of H- and OH-assisted CO activation as well as C–C coupling on the flat Co(0001) surface – revisited (2016) (13)
- A selective route to aryl-triphosphiranes and their titanocene-induced fragmentation (2019) (13)
- Enhanced Electrocatalytic N 2 Reduction via Partial Anion Substitution in Titanium Oxide–Carbon Composites (2019) (13)
- Benyzl Alcohol Dehydrogenative Coupling Catalyzed by Defined Mn and Re PNP Pincer Complexes - A Computational Mechanistic Study (2018) (13)
- A New Access to Chiral Phospholanes (2006) (13)
- Reactions of 2-Substituted Pyridines with Titanocenes and Zirconocenes: Coupling versus Dearomatisation. (2016) (13)
- Catalyzed Chemoselective Acrolein Hydrogenation. Density Functional Studies (2004) (12)
- In situ generation of chiral N-dienyl lactams in a multicomponent reaction: an efficient and highly selective way to asymmetric amidocyclohexenes. (2007) (12)
- Iridium(iii) hydrido complexes for the catalytic dehydrogenation of hydrazine borane. (2016) (12)
- Rediscovering the Isospecific Ring-Opening Polymerization of Racemic Propylene Oxide with Dibutylmagnesium (2017) (12)
- On the Dual Role ofN-Heterocyclic Carbenes as Bases and Nucleophiles in Reactionswith Organic Halides (2011) (12)
- Fullerenes C36n (n=0,2+,2−) and their B- and N-doped analogues (2000) (12)
- Switching End-on into Side-on C⋮N Coordination: A Computational Approach (2005) (12)
- Visiting CH4 formation and C1 + C1 couplings to tune CH4 selectivity on Fe surfaces (2019) (12)
- Hydrolysis Stability of Bidentate Phosphites Utilized as Modifying Ligands in the Rh-Catalyzed n-Regioselective Hydroformylation of Olefins (2016) (12)
- High-Coverage CO Adsorption and Dissociation on Ir(111), Ir(100), and Ir(110) from Computations (2019) (11)
- Reactivity Study of Pyridyl-Substituted 1-Metalla-2,5-diaza-cyclopenta-2,4-dienes of Group 4 Metallocenes. (2016) (11)
- Study on the optical and magnetic properties of C48N12 azafullerene isomers (2004) (11)
- Redox-Disproportionation of a Decamethyltitanocene(III) Isonitrile Alkynyl Complex. (2017) (11)
- Mechanistic Aspects of CO Activation and C–C Bond Formation on the Fe/C- and Fe-Terminated Fe3C(010) Surfaces (2020) (11)
- Structure and stability of neutral polyoxometalate cages: (Mo2O6)m (m=1–13) (2006) (11)
- Acetylene Hydroformylation with HCo-(CO)~3 as Catalyst. A Density Functional Study (2004) (11)
- An ONIOM study of amines adsorption in H-[Ga]MOR (2005) (11)
- Application of the orbital deletion procedure (ODP) to planar carbocations (1998) (11)
- A General and Highly Selective Palladium‐Catalyzed Hydroamidation of 1,3‐Diynes (2020) (11)
- Syntheses of new hexacoordinate germanium(IV) complexes. Crystal structures and properties of [GeCl4(TMEDA)] and [GeCl2(N3)2(TMEDA)] (2002) (10)
- Surface Morphology of Cu Adsorption on Different Terminations of the Hägg Iron Carbide (χ-Fe5C2) Phase (2015) (10)
- 1-Titanacyclobuta-2,3-diene – an elusive four-membered cyclic allene (2019) (10)
- Intrinsic mechanism of active metal dependent primary amine selectivity in the reductive amination of carbonyl compounds (2021) (10)
- Removal of surface sulfur from MoSx cluster under CO adsorption (2005) (10)
- Structure and Stability of Tube and Cage (SiH)60 (2009) (10)
- Synthesis and characterization of bis-cyclopropanated 1,3,5-tricarbonyl compounds. A combined synthetic, spectroscopic and theoretical study. (2011) (10)
- Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces (2016) (10)
- Structures of the 12-Vertex Oxa- and Thia-nido-dodecaborates and B(13)H(13)(2)(-): A Theoretical DFT/GIAO/NMR Investigation. (1997) (10)
- Synthesis, complexation behavior and application of a new diphosphite ligand in rhodium-catalyzed hydroformylation (2011) (10)
- General and selective synthesis of primary amines using Ni-based homogeneous catalysts† (2020) (10)
- Development of a General Palladium‐Catalyzed Carbonylative Heck Reaction of Aryl Halides. (2011) (10)
- Energies and spin states of FeS(0/-), FeS2(0/-), Fe2S2(0/-), Fe3S4(0/-), and Fe4S4(0/-) clusters. (2013) (10)
- Bifunctional aliphatic PNP pincer catalysts for hydrogenation: Mechanisms and scope (2019) (10)
- From predicting to correlating the bonding properties of iron sulfide phases (2019) (10)
- Efficient Palladium‐Catalyzed Carbonylation of 1,3‐Dienes: Selective Synthesis of Adipates and Other Aliphatic Diesters (2021) (9)
- Regiodivergent Reductive Opening of Epoxides by Catalytic Hydrogenation Promoted by a (Cyclopentadienone)iron Complex (2021) (9)
- Adsorption and energetics of H2O molecules and O atoms on the χ-Fe5C2 (111), (−411) and (001) surfaces from DFT (2014) (9)
- Synthesis and Catalytic Activity of [Cp′Co(COD)] Complexes Bearing Pendant N-Containing Groups (2013) (9)
- Effective ONIOM schemes for modeling MCM-22 zeolite (2009) (9)
- Determining the structures, acidity and adsorption properties of Al substituted HZSM-5. (2019) (9)
- Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation. (2014) (9)
- On the α/β-[AlW12O40]5− stability: Revisited (2005) (9)
- About the Inversion Barriers of P-Chirogenic Triaryl-Substituted Phosphanes (2018) (9)
- Visiting the Limits between a Highly Strained 1-Zirconacyclobuta-2,3-diene and Chemically Robust Dizirconacyclooctatetraene. (2018) (9)
- The Facile Dissociation of Carbon-Oxygen bonds in CO2 and CO on the Surface of LaCoSiHx Intermetallic Compound. (2021) (8)
- Successive Dissociation of CO, CH4, C2H6, and CH3CHO on Fe(110): Retrosynthetic Understanding of FTS Mechanism (2018) (8)
- Synthesis of chromones and 4-hydroxyquinolines based on uncatalyzed condensations of 1-methoxy-1,3-bis(trimethylsilyloxy)-1,3-butadiene with 2-alkoxy- and 2-nitrobenzoyl chlorides and related reactions. (2009) (8)
- A comparative investigation of Co2+ and Mn2+ incorporation into aluminophosphates by in situ XAS and DFT computation. (2007) (8)
- Hydrogenation of phenyl-substituted CN, CN,CC, CC and CO functional groups by Cr, Mo and W PNP pincer complexes – a DFT study (2017) (8)
- A New Target for Highly Stereoselective Katsuki–Sharpless Epoxidation – One‐Pot Synthesis of C2‐Symmetric 2,2′‐Bioxiranes (2007) (8)
- Fe(II) Hydride Complexes for the Homogeneous Dehydrocoupling of Hydrazine Borane: Catalytic Mechanism via DFT Calculations and Detailed Spectroscopic Characterization (2019) (8)
- Mechanisms of CO Activation, Surface Oxygen Removal, Surface Carbon Hydrogenation, and C–C Coupling on the Stepped Fe(710) Surface from Computation (2018) (8)
- Insight into the structure and intrinsic stability of the Keggin and Wells-Dawson neutral cages (2005) (8)
- Nitridation of the metallic Mo2C(001) surface from NH3 dissociative adsorption—A DFT study (2019) (8)
- Adsorption and dissociation of H2O and CO2 on the clean and O-pre-covered Ru(0001) surface (2017) (8)
- Manganese PNP-pincer catalyzed isomerization of allylic/homo-allylic alcohols to ketones – activity, selectivity, efficiency (2019) (8)
- Inversed stability order in Keggin polyoxothiometalate isomers: a DFT study of 12-electron reduced alpha, beta, gamma, delta, and epsilon [(MoO4)Mo12O12S12(OH)12]2- anions. (2007) (8)
- Synthesis of 3,4-benzo-7-hydroxy-2,9-diazabicyclo[3.3.1]non-7-enes by cyclization of 1,3-bis(silyl enol ethers) with quinazolines. (2008) (8)
- Three-component reactions with (S)-methyl pyroglutamate: an efficient way to diversely substituted asymmetric amidocyclohexenes. (2007) (8)
- Hydrogen Adsorption on Ir(111), Ir(100) and Ir(110)—Surface and Coverage Dependence (2020) (8)
- Palladium‐Catalyzed Synthesis of Furans from Double Carbonylative Coupling of Aryl Halides with Terminal Alkynes (2013) (7)
- Tuning the electronic and spin complexity in organic-inorganic molecular hybrid compounds. (2012) (7)
- Geometric and Energetic Aspects of Aluminum Nitride Cages. (2003) (7)
- Molybdenum carbide supported metal catalysts (Mn/MoxC; M = Co, Ni, Cu, Pd, Pt) – metal and surface dependent structure and stability (2020) (7)
- Exploring the activities of vanadium, niobium, and tantalum PNP pincer complexes in the hydrogenation of phenyl-substituted CN, CN, CC, CC, and CO functional groups (2017) (7)
- Catalytic, Kinetic, and Mechanistic Insights into the Fixation of CO2 with Epoxides Catalyzed by Phenol‐Functionalized Phosphonium Salts (2020) (7)
- NO adsorption on MoS(x) clusters: a density functional theory study. (2006) (7)
- CO Self-Promoting Hydrogenation on CO-Saturated Ru(0001): A New Theoretical Insight into How H2 Participates in CO Activation (2019) (7)
- Spherical Aromaticity — An Overview (2002) (7)
- Tube and cage C(60)H(60): a comparison with C(60)F(60). (2008) (7)
- Structure and stability of closo-BnHn−2(CO)2 (n = 5–12) (2007) (7)
- How far away are iron carbide clusters from the bulk? (2016) (7)
- Iron-PNP-Pincer-Catalyzed Transfer Dehydrogenation of Secondary Alcohols. (2019) (7)
- Structures and aromaticity of closo-BnHn−1CO− (n = 5–12) (2007) (7)
- Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation (2019) (7)
- Amines adsorption on Li- and Na-exchanged MOR : An ONIOM2 study (2005) (7)
- Pyrimidopteridine-Catalyzed Hydroamination of Stilbenes with Primary Amines: A Dual Photoredox and Hydrogen Atom Transfer Catalyst (2021) (6)
- Mechanistic insight into CO activation, methanation and C-C bond formation from coverage dependent CO hydrogenation on Fe(110) (2019) (6)
- Versatile Fluorinated Building Blocks by Stereoselective (Per)fluoroalkenylation of Ketones (2020) (6)
- Molecular or dissociative adsorption of water on clean and oxygen pre-covered Ni(111) surfaces (2019) (6)
- Control of Bridging Ligands in [(V2O3)2(RXO3)4⊂F]− Cage Complexes: A Unique Way To Tune Their Chemical Properties (2014) (6)
- NO adsorption on triangular Mo28S60 cluster (2007) (6)
- Predicting the structural and electronic properties of transition metal monoxides from bulk to surface morphology (2017) (6)
- Ligand‐Controlled Palladium‐Catalyzed Carbonylation of Alkynols: Highly Selective Synthesis of α‐Methylene‐β‐Lactones (2020) (6)
- Adsorptions of Ni8 cluster on the regular and defect sites of the MgO(001) surface (2004) (6)
- Sequential Three-Component and Heck Reactions for the Synthesis of Phenanthridones (2005) (5)
- Titanocene Silylpropyne Complexes: Promising Intermediates en route to a Four-Membered 1-Metallacyclobuta-2,3-diene? (2017) (5)
- Vibrational progressions in the valence ionizations of transition metal hydrides: evaluation of metal-hydride bonding and vibrations in (eta(5)-C(5)R(5))Re(NO)(CO)H [R = H, CH(3)]. (2002) (5)
- Hydrocracking of Fused Aromatic Hydrocarbons Catalyzed by Al-Substituted HZSM-5—A Case Study of 9,10-Dihydroanthracene (2020) (5)
- Synthesis of Functionalized Isobenzomorphans by Two-Step Cyclocondensation of 1,3-Bis(trimethylsilyloxy)-1,3-butadienes with Isoquinolines (2008) (5)
- Spherical homoaromaticity. (2002) (5)
- Synthesis and characterization of permethylated 1,3,5-tri- and 1,3,5,7-tetracarbonyl compounds (2011) (5)
- A Stable Neutral Silaaromatic Compound, 2-(2,4,6-Tris(bis( trimethylsilyl)methyl)phenyl)-2-silanaphthalene. (1997) (5)
- Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption (2017) (5)
- Antiaromaticity: Evidence from magnetic criteria (2008) (4)
- Electrostatic Acceleration of the 1,5‐H Shifts in Cyclopentadiene and in Penta‐1,3‐diene by Li+ Complexation: Aromaticity of the Transition Structures (1994) (4)
- Polyhedral Fluorocarbon (CF)n―Structures and Energies (2009) (4)
- The Structure and Possible Catalytic Sites of Mo3S9 as a Model of Amorphous Molybdenum Trisulfide: A Computational Study. (2001) (4)
- Coverage dependent structure and energy of water dissociative adsorption on clean and O-pre-covered Ni (100) and Ni(110) (2019) (4)
- Revisiting Oxygen Adsorption on Ir(100) (2022) (4)
- Highly Selective Chromium(0)‐Mediated Insertion of Nitriles into a Nonpolar P–P Bond of a Substituted Hexahydro‐1,4‐diaza‐2,3,5,6‐tetraphosphorine (2017) (4)
- Surface Carbon Hydrogenation on Precovered Fe(110) with Spectator-Coverage-Dependent Chain Initiation and Propagation (2019) (4)
- Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface. (2017) (4)
- NMR investigation and theoretical studies on the tautomerism of β,β′-tricarbonyl compounds (2013) (4)
- Synthesis of Phosphinines from CoII-Catalyzed [2+2+2] Cycloaddition Reactions (2021) (4)
- Mechanisms of CoII and Acid Jointly Catalyzed Domino Conversion of CO2, H2, and CH3OH to Dialkoxymethane: A DFT Study (2021) (4)
- Iridium‐Catalyzed Domino Hydroformylation/Hydrogenation of Olefins to Alcohols: Synergy of Two Ligands (2021) (4)
- Mechanisms and Energies of Water Gas Shift Reaction on Fe‐, Co‐, and Ni‐Promoted MoS2 Catalysts (2013) (4)
- Experimental and Theoretical Study of the Keto–Enol Tautomerization of 3,5‐Dioxopimelates (2011) (4)
- New Boron Nitride B24N24 Nanotube. (2003) (4)
- Cycloaddition mechanisms of CO2 and epoxide catalyzed by salophen – an organocatalyst free from metals and halides (2021) (3)
- Improved Second Generation Iron Pincer Complexes for Effective Ester Hydrogenation. (2016) (3)
- Synthesis of a New Chiral Bisphospholane Ligand for the Rh(I)-Catalyzed Enantioselective Hydrogenation of Isomeric β-Acylamido Acrylates. (2003) (3)
- Structure and stability of tube and cage Ge60H60. (2010) (3)
- Electronic structures and energies of Fe2(CO)n (n=0-9). (2013) (3)
- Coverage-Dependent Water Dissociative Adsorption Properties on Nickel Surfaces (2020) (3)
- A Recyclable CoGa Intermetallic Compound Catalyst for the Hydroformylation Reaction (2021) (3)
- Synthesis and Characterization of Cyclopropylpolyketides: A Combined Experimental and Theoretical Study (2008) (3)
- Annelated Semibullvalenes: A Theoretical Study of How They “Cope” with Strain (1997) (3)
- Predication of screened hybrid functional on transition metal monoxides: From Mott insulator to charge transfer insulator (2019) (3)
- Fine-Tuning the Reactivity and Stability by Systematic Ligand Variations in CpCoI Complexes as Catalysts for [2 + 2 + 2] Cycloaddition Reactions. (2013) (3)
- Mechanistic Insights into the Chemo‐Selective Dehydrogenative Silylation of Alkenes Catalyzed by Bis(imino)pyridine Cobalt Complex from DFT Computations (2020) (2)
- Palladium‐Catalyzed Cascade Carbonylation to α,β‐Unsaturated Piperidones via Selective Cleavage of Carbon–Carbon Triple Bonds (2021) (2)
- Structures and Energies of Coadsorbed CO and H 2 on Fe 5 C 2 (001), Fe 5 C 2 (110), and Fe 5 C 2 (100) (2005) (2)
- Efficient Hydrogenation of N‐Heterocycles Catalyzed by NNP–Manganese(I) Pincer Complexes at Ambient Temperature (2022) (2)
- Dehydropolymerisation of methylamine borane using highly active rhodium(iii) bis(thiophosphinite) pincer complexes: catalytic and mechanistic insights (2021) (2)
- Base‐Mediated Remote Deuteration of N‐Heteroarenes – Broad Scope and Mechanism (2022) (2)
- Hydrogen adsorption on a Mo 27S 54 cluster: A density functional theory study (2006) (2)
- Structure and stability of boron nitride cages (2003) (2)
- CpCo(i) precatalysts for [2 + 2 + 2] cycloaddition reactions: synthesis and reactivity (2020) (2)
- Structure and Energy of Mo 27 S x C y Clusters: A Density Functional Theory Study (2006) (2)
- Interactive network of the dehydrogenation of alkanes, alkenes and alkynes – surface carbon hydrogenative coupling on Ru(111) (2021) (2)
- The design principle of iron-based catalysts for fischer-tropsch synthesis: from theory to practice (2017) (2)
- Structural and Electronic Properties of Hetero‐Transition‐Metal Keggin Anions: A DFT Study of α/β‐[XW12O40]n‐ (X: CrVI, VV, TiIV, FeIII, CoIII, NiIII, CoII, and ZnII) Relative Stability. (2007) (2)
- NMR and DFT analysis of the major diastereomeric degradation product of clopidogrel under oxidative stress conditions (2021) (2)
- Localized and delocalized perfluorosemibullvalenes (2006) (2)
- How Do the Electronic Structures of Low-Symmetry Metal−Hydride and −Alkyl Complexes Compare? Photoelectron Spectroscopy and Computational Studies of (η5-C5R5)Re(NO)(L)R‘ (L = CO, P(C6H5)3; R, R‘ = H, CH3) (2002) (2)
- Mechanisms and Activity of 1-Phenylethanol Dehydrogenation Catalyzed by Bifunctional NHC-IrIII Complex (2019) (2)
- Exploring the Chemoselective Dehydrogenative Silylation and Hydrogenation of Divinyldisiloxane with Hydrosilane from DFT Computation (2018) (2)
- NMR spectroscopic and theoretical studies on the isomerism of 1,5-benzodiazepin-2-one derivatives containing a perfluorinated side chain (2019) (2)
- Structure and Stability of Endohedral X@C60F, X@C60F2 (X = N, H), and (H@C60)2 (2010) (2)
- Catalytic Activity of Aliphatic PNP Ligated CoIII/I Amine and Amido Complexes in Hydrogenation Reaction—Structure, Stability, and Substrate Dependence (2021) (2)
- Use of Iridium‐Catalyzed Transfer Vinylation for the Synthesis of Bio‐Based (bis)‐Vinyl Ethers (2022) (1)
- Zirconium-hydride-catalyzed site-selective hydroboration of amides for the synthesis of amines: Mechanism, scope, and application (2021) (1)
- lytic methoxycarbonylation of alkenes : uncovering the role of palladium complexes with hemilabile ligands † (2018) (1)
- O hydrogenation reaction on sulfided molybdenum catalysts (2009) (1)
- Cover Feature: Ligand‐ and Solvent‐Tuned Chemoselective Carbonylation of Bromoaryl Triflates (Chem. Eur. J. 54/2017) (2017) (1)
- Exploring direct and hydrogen-assisted CO activation on iridium surfaces – surface dependent activity (2020) (1)
- Effect of Diffusion Constraints and ZnOx Speciation on Nonoxidative Dehydrogenation of Propane and Isobutane over ZnO-Containing Catalysts (2023) (1)
- Adsorption of CO, H2, H2O, and CO2 on Fe-, Co-, Ni-, Cu-, Pd-, and Pt-Doped Mo2C(101) Surfaces (2021) (1)
- Structures and aromaticity of Cationic closo-$$ B_{n} H_{{n - 3}} {\left( {CO} \right)}^{ + }_{3} $$ (n = 5−12) (2007) (1)
- Cooperative Catalysis with Iron and a Chiral Broensted Acid for Asymmetric Reductive Amination of Ketones. (2015) (1)
- Theoretical study on potential energy surface of the C2HF2O and C2F3O radicals (2004) (1)
- Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM-5 (2003) (1)
- Author Correction: In situ formation of ZnOx species for efficient propane dehydrogenation (2022) (1)
- Ruthenium‐Catalyzed Asymmetric Epoxidation of Olefins Using H2O2. Part 1. Synthesis of New Chiral N,N,N‐Tridentate Pybox and Pyboxazine Ligands and Their Ruthenium Complexes. (2006) (1)
- Tube and Cage C60H60: A Comparison with C60F60. (2008) (1)
- Cobalt-Catalyzed Hydroformylation and Cobalt Carbonyl Clusters: Recent Computational Studies (2012) (1)
- Synthesis of a new chiral bisphospholane ligand for the Rh(I)-catalyzed enantioselective hydrogenation of isomeric beta-acylamido acrylates. (2003) (1)
- NMR Spectroscopic and Theoretical Studies on Tautomerism and Isomerism of Perfluoroalkyl‐Substituted 1,5‐Benzodiazepines (2020) (1)
- A [10]Annulene Isomer May Be Aromatic, After All! [Erratum to document cited in CA122:80495] (1995) (1)
- Cover Feature: Cobalt‐Catalyzed Aqueous Dehydrogenation of Formic Acid (Chem. Eur. J. 36/2019) (2019) (1)
- A Mixed Valent Trinuclear Nickel Complex (2018) (1)
- Dissociative adsorption of H2O and CO2 on the clean and O-pre-covered high index Ru surfaces: Corrugated Ru(11−21) and stepped Ru(20−21) surfaces (2022) (1)
- Back Cover: Hydrogen Generation by Water Reduction with [Cp*2Ti(OTf)]: Identifying Elemental Mechanistic Steps by Combined In Situ FTIR and In Situ EPR Spectroscopy Supported by DFT Calculations (Chem. Eur. J. 41/2013) (2013) (1)
- Broensted Acidity of Isomorphously Substituted ZSM‐5 by B, Al, Ga, and Fe. Density Functional Investigations. (2002) (1)
- Computational Investigations into the Heck Type Reaction Mechanisms (2017) (1)
- Iridium‐Catalyzed Hydrogenation of Carboxylic Acid Esters. (2015) (0)
- Ruthenium-Catalyzed Asymmetric Epoxidation of Olefins Using H2O2. Part 2. Catalytic Activities and Mechanism. (2006) (0)
- Pt-based Diesel Oxidation Catalysts : Oxidation state of Platinum and the origin of CO oscillations in real Pt / Al 2 O 3 catalysts (2014) (0)
- Exploring Coverage−Dependent Chain−Growth Mechanisms on Ru(111) for Fischer−Tropsch Synthesis (2022) (0)
- Nonoxidative Conversion of Methane, Ethane, and Ethylene on Flat Ir(111) and Stepped Ir(211) Surfaces (2021) (0)
- Control of coordinatively unsaturated Zr sites in ZrO2 for efficient C–H bond activation (2018) (0)
- Photoredox/Nickel Cooperatively Catalyzed Radical Allylic Silylation of Allyl Acetates – Scope and Mechanism (2023) (0)
- Cover Picture: A Highly Tunable Family of Chiral Bisphospholanes for Rh‐Catalyzed Enantioselective Hydrogenation Reactions (Chem. Eur. J. 19/2006) (2006) (0)
- Fullerenes C n Önà 0; 2á; 2ˇÜ and their B- and N-doped analogues (2000) (0)
- Table of Contents, Volume 37, Issue 2. (2016) (0)
- CCDC 279901: Experimental Crystal Structure Determination (2006) (0)
- Homo- and heterodehydrocoupling of phosphines mediated by alkali metal catalysts (2019) (0)
- Phosphine—Imidazolyl Ligands for the Efficient Ruthenium-Catalyzed Hydrogenation of Carboxylic Esters. (2012) (0)
- Reaction mechanisms in homogeneous catalysis (2021) (0)
- Preparation of Novel Unsymmetrical Bisindoles under Solvent‐Free Conditions: Synthesis, Crystal Structures, and Mechanistic Aspects. (2008) (0)
- Simple Mechanisms of CH4 Reforming with CO2 and H2O on Supported Ni/ZrO2 Catalyst (2021) (0)
- Synthesis of Chromones and 4-Hydroxyquinolines Based on Uncatalyzed Condensations of 1-Methoxy-1,3-bis(trimethylsilyloxy)-1,3-butadiene with 2-Alkoxy- and 2-Nitrobenzyl Chlorides and Related Reactions. (2009) (0)
- Catalytic Markovnikov and anti‐Markovnikov Functionalization of Alkenes and Alkynes: Recent Developments and Trends (2004) (0)
- A General Study of Aryloxo and Alkoxo Ligands in the Titanium-Catalyzed Intermolecular Hydroamination of Terminal Alkynes. (2006) (0)
- NMR spectroscopic and theoretical study on the isomerism of dimethyl benzodiazepine (diylidene)diacetates. (2022) (0)
- On the a/-[AlW 12O 40] 5- stability: Revisited (2005) (0)
- Iron–PNP‐Pincer‐Catalyzed Transfer Dehydrogenation of Secondary Alcohols (2019) (0)
- STRUCTURE AND STABILITY OF HYDROGEN POOR CLOSO-${\rm B}_{n}{\rm H}_{n-x}^{-/0/+}$ (n = 5 - 12) (2008) (0)
- Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of o‐Benzyne. (1998) (0)
- STRUCTURE AND STABILITY OF MONOCYCLIC $({\rm CH})_{4-n} ({\rm BL})_{n}^{2-}$(L = CO, N2, CS) DIANIONS AND THEIR DILITHIUM COMPLEXES (2008) (0)
- Reduction over Condensation of Carbonyl Compounds Through a Transient Hemiaminal Intermediate Using Hydrazine. (2020) (0)
- AStableManganese Pincer Catalyst for the Selective Dehydrogenation of Methanol Mar & a And 8 (2019) (0)
- Front Cover: Iron–PNP‐Pincer‐Catalyzed Transfer Dehydrogenation of Secondary Alcohols (ChemSusChem 13/2019) (2019) (0)
- Unraveling the Synergetic Effect of the FeOx–Cu Model System in Catalyzing the Water–Gas Shift Reaction (2022) (0)
- In situ formation of ZnOx species for efficient propane dehydrogenation (2021) (0)
- Formic Acid Dehydrogenation on Surfaces — A Review of Computational Aspects (2014) (0)
- Decomposition mechanism of a cobalt-coordinated phosphite–olefin ligand under irradiation (2014) (0)
- Mechanistic analysis of active site formation and reaction mechanism of non-oxidative propane dehydrogenation over bare ZrO 2 (2018) (0)
- Synthesis and Characterization of Permethylated 1,3,5-Tri- and 1,3,5,7-Tetracarbonyl Compounds. (2012) (0)
- Structure and Energy of Mo27SxCy Clusters: A Density Functional Theory Study (2007) (0)
- CCDC 617874: Experimental Crystal Structure Determination (2007) (0)
- Domino Catalysis: Palladium‐Catalyzed Carbonylation of Allylic Alcohols to β,γ‐Unsaturated Esters. (2013) (0)
- CCDC 879909: Experimental Crystal Structure Determination (2013) (0)
- Cover Feature: Isomerization of Allylic Alcohols to Ketones Catalyzed by Well‐Defined Iron PNP Pincer Catalysts (Chem. Eur. J. 16/2018) (2018) (0)
- Oxidation of the hexagonal Mo 2 C ( 101 ) surface by H 2 O dissociative adsorption † (2017) (0)
- Hydrogenation of Aliphatic and Aromatic Nitriles Using a Defined Ruthenium PNP Pincer Catalyst. (2015) (0)
- Innentitelbild: Hydrogenation of Esters to Alcohols Catalyzed by Defined Manganese Pincer Complexes (Angew. Chem. 49/2016) (2016) (0)
- Inside Cover: Hydrogenation of Esters to Alcohols Catalyzed by Defined Manganese Pincer Complexes (Angew. Chem. Int. Ed. 49/2016) (2016) (0)
- Synthesis of a molecularly defined single-active site heterogeneous catalyst for selective oxidation of N-heterocycles (2018) (0)
- The Facile Dissociation of Carbon‐Oxygen bonds in CO2 and CO on the Surface of LaCoSiHx Intermetallic Compound (2021) (0)
- Solid state NMR and computational studies on cyclopentadienyl lithium (2019) (0)
- Surface Hydroxyl Dependent Adsorption of Ruthenium on SiO2 (001) - Understanding Metal–Support Interaction (2022) (0)
- Strain-free [N]ferrocenylenes and cyclo[10]ferrocenylene. (2013) (0)
- Inside Back Cover: Formation of Tri‐ and Tetranuclear Titanacycles through Decamethyltitanocene‐Mediated Intermolecular C–C Coupling of Dinitriles (Angew. Chem. Int. Ed. 18/2015) (2015) (0)
- (In situ) spectroscopic studies on state-of-the-art Pd(II) catalysts in solution for the alkoxycarbonylation of alkenes (2022) (0)
- Frontispiece: Reactivity Study of Pyridyl‐Substituted 1‐Metalla‐2,5‐diaza‐cyclopenta‐2,4‐dienes of Group 4 Metallocenes (2016) (0)
- Correction: Catalytic and mechanistic studies of a highly active and E-selective Co(ii) PNNH pincer catalyst system for transfer-semihydrogenation of internal alkynes (2022) (0)
- The Elusive Acepentalene - Experimental and Theoretical Evidence for Its Existence. (1996) (0)
- 25 years of NICS - much more than nothing! (2022) (0)
- Synthesis and Characterization of Biscyclopropanated 1,3,5-Tricarbonyl Compounds. A Combined Synthetic, Spectroscopic and Theoretical Study. (2011) (0)
- Corrigendum: Nitrile-Nitrile C-C Coupling at Group 4 Metallocenes to Form 1-Metalla-2,5-diaza-cyclopenta-2,4-dienes: Synthesis and Reactivity. (2015) (0)
- Progress in Carbonylative-Heck Reactions of Aryl Bromides: Catalysis and DFT Studies. (2011) (0)
- Cover Picture: Reactions of Group 4 Metallocene Complexes with Mono‐ and Diphenylacetonitrile: Formation of Unusual Four‐ and Six‐Membered Metallacycles (Chem. Eur. J. 13/2013) (2013) (0)
- Distribution of multiple Al substitution in HY zeolite and brønsted acid strength - A periodic DFT study (2022) (0)
- Aromatic stabilization in heterofullerenes C 48 X 12 (X ¼N, P, B, Si) y (2003) (0)
- Synthesis of Functionalized Isobenzomorphans by Two-Step Cyclocondensation of 1,3-Bis(trimethylsilyloxy)-1,3-butadienes with Isoquinolines. (2008) (0)
- Palladium‐Catalyzed Carbonylative Coupling of Aryl Iodides and Benzyl Acetylenes to 3‐Alkylidenefuran‐2‐ones under Mild Conditions and Its Density Functional Theory Modeling. (2013) (0)
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