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WOK 论文 204 篇;中文核心 11 篇;其它论文 8 篇;
Palladium/Norbornene Cooperative Catalysis Bifunctionalization: Acylation/Cyanation of Aryl Iodides by Cleaving C-CN Bond of Aryl Acyl Nitrile
Theoretical insights into unraveling the mechanism, selectivity patterns, and ligand effects in gold(<sc>i</sc>)-catalyzed annulations between ynamides and isoxazoles
Asymmetric formal C-C bond insertion into aldehydes via copper-catalyzed diyne cyclization
Copper-catalyzed enantioselective diyne cyclization <i>via</i> C(sp<SUP>2</SUP>)-O bond cleavage
Construction of Axially Chiral Arylpyrroles via Atroposelective Diyne Cyclization
Organocatalytic intramolecular (4+2) annulation of enals with ynamides: atroposelective synthesis of axially chiral 7-aryl indolines
Copper-Catalyzed Enantioselective Doyle-Kirmse Reaction of Azide-Ynamides via alpha-Imino Copper Carbenes
Lewis Acid Catalyzed Three-Component Carbofunctionalization of Styrenes with Diacyl Peroxides and Nucleophiles
Hydrogenation of CO2 to Methane over a Ru/RuTiO2 Surface: A DFT Investigation into the Significant Role of the RuO2 Overlayer
Hydrogenation of CO2 to methanol over In-doped m-ZrO2: a DFT investigation into the oxygen vacancy size-dependent reaction mechanism
Theoretical insights into the mechanism and origin of chemoselectivity in the catalyst- and directing group-dependent oxidative cyclization of diynes with pyridine N-oxides
Enantioselective Copper-Catalyzed Formal [2+1] and [4+1] Annulations of Diynes with Ketones via Carbonyl Ylides
Catalyst-Dependent Stereospecific [3,3]-Sigmatropic Rearrangement of Sulfoxide-Ynamides: Divergent Synthesis of Chiral Medium-Sized N,S-Heterocycles
Efficient synthesis of tetracyclic gamma-lactams via gold-catalyzed oxidative cyclization of alkenyl diynes
Intermolecular 1,2-Difunctionalization of Alkenes Enabled by Fluoroamide-Directed Remote Benzyl C(sp(3))-H Functionalization
Insights into the gold(i)-catalyzed intermolecular annulations of alkynes with N-allenamides: a mechanistic DFT study
Insights into the Mechanism of Metal-Catalyzed Transformation of Oxime Esters: Metal-Bound Radical Pathway vs Free Radical Pathway
Mechanism Investigation on Direct Conversion of Methane over a Mononuclear Rh-ZSM-5 Catalyst: Multiple Roles of CO
Copper-Catalyzed Asymmetric Diyne Cyclization via [1,2]-Stevens-Type Rearrangement for the Synthesis of Chiral Chromeno[3,4-c]pyrroles
Atroposelective carbonylation of aryl iodides with amides: facile synthesis of enantioenriched cyclic and acyclic amides
Photocatalytic Decarboxylative [3+2] and [4+2] Annulation of Enynals and gamma,sigma-Unsaturated N-(Acyloxy)phthalimides by NaI/PPh3 Catalysis
Copper-catalyzed asymmetric cyclization of alkenyl diynes: method development and new mechanistic insights
Insights into the mechanism of fatty acid photodecarboxylase: A theoretical investigation
Carbon Nitride Supported High-Loading Fe Single-Atom Catalyst for Activating of Peroxymonosulfate to Generate O-1(2) with 100 % Selectivity
Dynamic Effects in Intramolecular Schmidt Reactions: Entropy, Electrostatic Drag, and Selectivity Prediction
Scandium Tetrahedron Supported by H Anion and CN Pentaanion inside Fullerene C-80
Size- and Composition-Dependent Exciton Spin Relaxation in Lead Halide Perovskite Quantum Dots
Strong Spin-Selective Optical Stark Effect in Lead Halide Perovskite Quantum Dots
Copper-Catalyzed Asymmetric Reaction of Alkenyl Diynes with Styrenes by Formal [3+2] Cycloaddition via Cu-Containing AllCarbon 1,3-Dipoles: Access to Chiral Pyrrole-Fused Bridged [2.2.1] Skeletons
Synthesis and Spectroscopy of Monodispersed, Quantum-Confined FAPbBr(3) Perovskite Nanocrystals
Size- and Halide-Dependent Auger Recombination in Lead Halide Perovskite Nanocrystals
Organocatalytic Enantioselective Conia-Ene-Type Carbocyclization of Ynamide Cyclohexanones: Regiodivergent Synthesis of Morphans and Normorphans
Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations
On the absence of a phonon bottleneck in strongly confined CsPbBr3 perovskite nanocrystals
Sulfur Moiety as a Double-Edged Sword for Realizing Ultrafine Supported Metal Nanoclusters with a Cationic Nature
Generation of Endocyclic Vinyl Carbene Complexes via Gold-Catalyzed Oxidative Cyclization of Terminal Diynes: Toward Naphthoquinones and Carbazolequinones
Generation of Donor/Donor Copper Carbenes through Copper-Catalyzed Diyne Cyclization: Enantioselective and Divergent Synthesis of Chiral Polycyclic Pyrroles
Benign catalysis with zinc: atom-economical and divergent synthesis of nitrogen heterocycles by formal [3+2] annulation of isoxazoles with ynol ethers
Transition-metal-free oxidative cyclization of N-propargyl ynamides: stereospecific construction of linear polycyclic N-heterocycles
Zinc-catalyzed reaction of isoxazoles with thioynol ethers involving an unprecedented 1,2-sulfur migration
Electrochemical Synthesis of Imidazo-Fused N-Heteroaromatic Compounds through a C?N Bond-Forming Radical Cascade
Dual catalysis for enantioselective convergent synthesis of enantiopure vicinal amino alcohols
Gold-Catalyzed [5+2]- and [5+1]-Annulations between Ynamides and 1,2-Benzisoxazoles with Ligand-Controlled Chemoselectivity
Metal-catalyzed alkyne oxidation/C?H functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity
Biexciton Auger recombination in mono-dispersed, quantum-confined CsPbBr3 perovskite nanocrystals obeys universal volume-scaling
Sponge-like quaternary ammonium-based poly(ionic liquid)s for high CO2 capture and efficient cycloaddition under mild conditions
Synthesis and Characterization of a Metallacyclic Framework with Three Fused Five-membered Rings
Reversal of Regioselectivity in Catalytic Arene-Ynamide Cyclization: Direct Synthesis of Valuable Azepino[4,5-b]indoles and beta-Carbolines and DFT Calculations
Conjugated Microporous Polymer as Heterogeneous Ligand for Highly Selective Oxidative Heck Reaction
Synthesis of 2-Aza-1,3-butadienes through Gold-Catalyzed Intermolecular Ynamide Amination/C-H Functionalization
Catalytic Ynamide Oxidation Strategy for the Preparation of α-Functionalized Amides
Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions
Gold-Catalyzed Intermolecular Ynamide Amination-Initiated Aza-Nazarov Cyclization: Access to Functionalized 2-Aminopyrroles
Electrocatalytic Generation of Amidyl Radicals for Olefin Hydroamidation: Use of Solvent Effects to Enable Anilide Oxidation
Copper-Catalyzed Intramolecular Oxidative Amination of Unactivated Internal Alkenes
Electrochemical C-H/N-H Functionalization for the Synthesis of Highly Functionalized (Aza)indoles
Highly Site Selective Formal [5+2] and [4+2] Annulations of Isoxazoles with Heterosubstituted Alkynes by Platinum Catalysis: Rapid Access to Functionalized 1,3-Oxazepines and 2,5-Dihydropyridines
Generation of alpha-Imin Gold Carbenes through Gold-Catalyzed Intermolecular Reaction of Azides with Ynamides
Zinc-Catalyzed Alkyne Oxidation/C-H Functionalization: Highly Site-Selective Synthesis of Versatile Isoquinolones and β-Carbolines
Pristine graphene dispersion in solvents and its application as a catalyst support: A combined theoretical and experimental study
Atom-economic generation of gold carbenes: Gold-catalyzed formal [3+2] cycloaddition between ynamides and isoxazoles
Practical, modular, and general synthesis of 3-coumaranones through gold-catalyzed intermolecular alkyne oxidation strategy
Mechanism of Lewis-acid-catalyzed intramolecular coupling of sp(3) C-H bond and alkene: A theoretical investigation
Planar Mobius aromatic pentalenes incorporating 16 and 18 valence electron osmiums
Hydrogen bonding in microsolvation: photoelectron imaging and theoretical studies on Au-x(-)-(H2O)(n) and Au-x(-)-(CH3OH)(n) (x=1, 2; n=1, 2) complexes
Control of the Charge Distribution and Modulation of the Class II-III Transition in Weakly Coupled Mo-2-Mo-2 Systems
Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography
High LUMO energy level C-60(OCH3)(4) derivatives: Electronic acceptors for photovoltaic cells with higher open-circuit voltage
DFT Investigation of the Adsorption/dissociation Mechanisms of Methyl Nitrite on the Pd(111) Surface
Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)n- (n 1-3): Experiment and theory
CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS
INSIGHTS INTO THE SOLVATO-/THERMO-PROMOTED INTRAMOLECULAR ELECTRON TRANSFER IN A TTF-sigma -TCNQ DYAD WITH AN EXTREMELY LOW HOMO-LUMO GAP
Combustion synthesis and electrochemical properties of the small hydrofullerene c(50) h(10)
Backbone modification promotes peroxidase activity of G-quadruplex-based DNAzyme
Is C-60 buckminsterfullerene aromatic?
Carbon arc production of heptagon-containing fullerene[68]
Simple combustion production and characterization of octahydro[60]fullerene with a non-IPR C60 cage
Pentagon-fused hollow fullerene in C78 family retrieved by chlorination
Chlorofullerenes featuring triple sequentially fused pentagons
Spin divergence induced by exohedral modification: ESR study of Sc 3C2@C80 fulleropyrrolidine
NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C-2n (2n=68, 78 and 80)
Homoconjugation/homoaromaticity in main group inorganic molecules
Density Functional Study of the Structural and Electronic Properties of TiP10+/0/- Clusters
Density functional study of the structural and electronic properties of TiP10 +/0/- clusters
An entrant of smaller fullerene: C56 captured by chlorines and aligned in linear chains
Two I-h-symmetry-breaking C-60 isomers stabilized by chlorination
Open-shell singlet character of cyclacenes and short zigzag nanotubes
Synthesis of a Dy@C-82 derivative bearing a single phosphorus substituent via a zwitterion approach
Comparative spectroscopic and reactivity studies of Sc3-xy xN@C80 (x = 0-3)
Unprecedented μ4-C26- anion in Sc 4C2@C80
C64H4: Production, isolation, and structural characterizations of a stable unconventional fulleride
Pericyclic transition-state-like arornaticity in the inorganic ions Se2I42+ and S2O42
La2@C72 and Sc2@C72: Computational characterizations
Mechanisms of methane activation and transformation on molybdenum oxide based catalysts
Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C-78
Properties of fullerene[50] and D5h decachlorofullerene[50]: A computational study
The formation of an enynic-like intermediate in diacetylene binding on Si(100)-2 x 1
Can the nitroso Ene reaction proceed concertedly?
Cluster modeling of chemisorption and reactions on metal oxide surfaces
Capturing the Labile Fullerene[50] as C50Cl10
Producing Reactive Species On Si(100), Ge(100), and Si(111) Surfaces by Attachments of Diacetylenes
Electronic states and spectroscopic properties of RuH2 and RuN2
The theoretical computation on Ru2N2 CIuster with C-2v symmetry
Sidewall epoxidation of single-walled carbon nanotubes: A theoretical prediction
Diradical mechanisms for the cycloaddition reactions of 1,3-butadiene, benzene, thiophene, ethylene, and acetylene on a Si(111)-7×7 surface
The chemisorption of NO on Si(111)-7 x 7 surface: a DFT study
Diradical mechanism for the [2 + 2] cycloaddition of ethylene on Si(100) surface
The chemistry of HN3 on Ge(100)-2x1: a theoretical study
The UBI-QEP Study of CO2 Activation on the Metal Surfaces
Can the sidewalls of single-wall carbon nanotubes be ozonized?
A DFT study of the 1,3-dipolar cycloadditions on the C(100)-2 × 1 surface
Reactions of some C,N,O -containing molecules with Si surfaces: experimental and theoretical studies
Convergence from clusters to the bulk solid: an ab initio investigation of clusters NanCln (n=2-40)
Ab initio calculation of F-19 NMR chemical shielding for alkaline-earth-metal fluorides
Diels-Alder addition of some 6- and 5-member ring aromatic compounds on the Si(001)-2×1 surface: Dependence of the binding energy on the resonance energy of the aromatic compounds
A theoretical study of HN3 reaction with the C(100)-2 x 1 surface
Chemisorption of CO at strongly basic sites of MgO solid: A theoretical study
Gas phase reactions of HONO with NO2, O-3, and HCl: Ab initio and TST study
Gas phase reactions of HONO with NO2, O3, and HCl: Ab initio and TST study
Theoretical study of low-lying electronic states of CuO and CuO
Gas-phase reactions of HONO with HNO and NH3: an ab initio MO/TST study
Studies on carbon/sulfur cluster anions produced by laser vaporization: experiment (collision-induced dissociation) and theory (ab initio calculation). I. C2Sm- (1 &le m &le 11)
Bonding of NO2 to the Au atom and Au(111) surface: A quantum chemical study
Raman spectroscopic and quantum chemical study of hydrogen adsorption at platinum electrodes
Adsorption and decomposition of NO on magnesium oxide: A quantum chemical study
Convergence from clusters to the bulk solid: Ab initio calculations of (MgO)(x) (x=2-16) clusters
Cluster modeling of metal oxides: case study of MgO and the CO MgO adsorption system
Ab initio study on the influence of spin state upon bonding and interaction in Fe-CO
N2O decomposition on MgO and Li/MgO catalysts: A quantum chemical study
Heterolytic adsorption of H2 on ZnO(101 over-bar 0) surface: An ab initio SPC cluster model study
CASSCF study of bonding in NiCO and FeCO
An ab initio study of no/mgo adsorption system
Cluster modeling of metal oxides: how to cut out a cluster?
An ab initio study of N2O decomposition on MgO catalyst
A molecular orbital study of NO adsorption on magnesium oxide
Cyanide adsorbed on coinage metal electrodes: A relativistic density functional investigation
Bondings and interactions in Fe-CO: Pairing versus unpairing mechanism
Cluster Modelling of CO Chemisorption on Cu/ZnO
A relativistic density functional study of early transition metal group III B V B dimers
Assignments for the ground states of metal monocarbonyls
CONVERGENCE FROM CLUSTER TO SURFACE - AB-INITIO CALCULATIONS OF PD-N CLUSTERS
Ab initio calculations on Pd-2-CO cluster model
DV-X alpha embedded cluster studies: Chemisorption of oxygen species on NiO(100) surface
CHARGE-CONSISTENCY MODELING OF CO/NIO(100) CHEMISORPTION SYSTEM
DV-X(ALPHA) EMBEDDED-CLUSTER STUDIES ON CHEMISORPTIONS OF CO, NO AND O-2 ON NIO(100) SURFACE
DV-X-alpha Embedded Cluster Studies: Chemisorption of NO on NiO(100) Surface
AB-INITIO STUDIES ON PD-N-CO(N=1-SIMILAR-TO-7) CLUSTER-MODELS
吲哚取代氮杂环卡宾配位币族金属催化剂催化羧化CO2的理论研究
厦门大学学报(自然科学版),0438-0479,2022-04-26.Rh1-ZSM-5分子筛催化乙烷选择性氧化反应的理论研究
厦门大学学报(自然科学版),0438-0479,2021-06-28.Rh-ZSM-5分子筛吸附CO、H2O和O2的理论研究
厦门大学学报(自然科学版),0438-0479,2019-06-27.Rh-ZSM-5分子筛吸附CO、H2O和O2的理论研究
厦门大学学报(自然科学版),0438-0479,2019-06-27.活性碳上羧酸根锚定AuCl3催化乙炔氢氯化反应的理论研究
厦门大学学报(自然科学版),0438-0479,2018-11-1.S4N4和Se4N4中的跨空同共轭与同芳香性
厦门大学学报(自然科学版),0438-0479,2016-05-16.乙硼烷及其同系物的σ芳香性
厦门大学学报(自然科学版),0438-0479,2015-11-30.理论与计算化学研究进展
厦门大学学报(自然科学版),0438-0479,2011.正、负和中性TiP_(10)团簇结构与电子性质的密度泛函研究
高等学校化学学报,0251-0790,2008-12-10.金属氧化物表面化学吸附和反应的量子化学簇模型方法研究(英文)
物理化学学报,1000-6818,2004-12-30.C_(2v)对称性簇Ru_2N_2的理论计算
物理化学学报,1000-6818,2003-12-30.厦门大学化学学科百年华诞专题序言
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大学化学,1000-8438,2020-12-14.厦门大学能源化学专业的创建与实践
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大学化学,1000-8438,2019-10-28.RuH_2和RuN_2电子组态与光谱性质的从头计算
化学物理学报,1003-7713,2004-04-27.Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed addition of transition metal oxide: A theoretical prediction
Abstracts of Papers of the American Chemical Society,0065-7727,2002-08-18.Sidewall functionalization of single-wall carbon nanotubes by Diels-Alder cycloaddition: Aromaticity makes it viable
Abstracts of Papers of the American Chemical Society,0065-7727,2002-08-18.A DFT study of the 1,3-dipolar cycloadditions on the C (100)-2x1 surface
Abstracts of Papers of the American Chemical Society,0065-7727,2002-04-07.