List of works - Xin Lu

A DFT study of the 1,3-dipolar cycloadditions on the C(100)-2 x 1 surface

scientific article published on 01 January 2002

A theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of (n,n) armchair single-wall carbon nanotubes.

scientific article published in August 2003

Addition of Carbene to the Equator of C70 To Produce the Most Stable C71H2 Isomer: 2 aH-2(12)a-Homo(C70-D5h(6))[5,6]fullerene

article

An entrant of smaller fullerene: C56 captured by chlorines and aligned in linear chains.

scientific article published on 29 October 2008

Are Stone−Wales Defect Sites Always More Reactive Than Perfect Sites in the Sidewalls of Single-Wall Carbon Nanotubes?

scientific article published on 01 January 2005

Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions.

scientific article published on 24 August 2016

Atom-economic generation of gold carbenes: gold-catalyzed formal [3+2] cycloaddition between ynamides and isoxazoles.

scientific article

Backbone modification promotes peroxidase activity of G-quadruplex-based DNAzyme

scientific article published on 13 July 2012

C64H4: production, isolation, and structural characterizations of a stable unconventional fulleride

scientific article published on 01 May 2006

CCCCC pentadentate chelates with planar Möbius aromaticity and unique properties.

scientific article

Can the nitroso ene reaction proceed concertedly?

scientific article published on 01 August 2004

Carbon arc production of heptagon-containing fullerene[68].

scientific article

Chlorofullerenes featuring triple sequentially fused pentagons

scientific article published on 21 February 2010

Combustion synthesis and electrochemical properties of the small hydrofullerene C50H10

scientific article published on 06 February 2012

Conjugated Microporous Polymer as Heterogeneous Ligand for Highly Selective Oxidative Heck Reaction

scientific article published on 3 March 2017

Control of the charge distribution and modulation of the class II-III transition in weakly coupled Mo2-Mo2 systems

scientific article published on 23 October 2013

Copper-Catalyzed Asymmetric Reaction of Alkenyl Diynes with Styrenes by Formal [3 + 2] Cycloaddition via Cu-Containing All-Carbon 1,3-Dipoles: Access to Chiral Pyrrole-Fused Bridged [2.2.1] Skeletons

scientific article published on 02 April 2020

Copper-Catalyzed Intramolecular Oxidative Amination of Unactivated Internal Alkenes.

scientific article published on 16 February 2016

Crystal Structures of Saturn‐Like C50Cl10and Pineapple‐Shaped C64Cl4: Geometric Implications of Double‐ and Triple‐Pentagon‐Fused Chlorofullerenes

scientific article published on 01 January 2008

Curved pi-conjugation, aromaticity, and the related chemistry of small fullerenes (< C60) and single-walled carbon nanotubes

scientific article

Dimetalloendofullerene U(2)@C(60) has a U-U multiple bond consisting of sixfold one-electron-two-center bonds.

scientific article published on 26 January 2007

Diradical mechanism for the [2 + 2] cycloaddition of ethylene on Si(100) surface

scientific article published on 01 May 2003

Divergent synthesis of N-heterocycles via controllable cyclization of azido-diynes catalyzed by copper and gold.

scientific article published on 23 November 2017

Dual catalysis for enantioselective convergent synthesis of enantiopure vicinal amino alcohols

scientific article published on 29 January 2018

Electrocatalytic Generation of Amidyl Radicals for Olefin Hydroamidation: Use of Solvent Effects to Enable Anilide Oxidation

scientific article published on 6 January 2016

Electrochemical C-H/N-H Functionalization for the Synthesis of Highly Functionalized (Aza)indoles.

scientific article published on 30 May 2016

Electrochemical Synthesis of Imidazo-Fused N-Heteroaromatic Compounds through a C-N Bond-Forming Radical Cascade

scientific article published on 20 December 2017

Electronic structure and redox properties of the open-shell metal-carbide endofullerene Sc3C2@C80: a density functional theory investigation

scientific article published on 01 January 2006

Experimental and theoretical evidence of aromatic behavior in heterobenzene-like molecules with metal-metal multiple bonds

scientific article published on 04 August 2011

Generation of Donor/Donor Copper Carbenes through Copper-Catalyzed Diyne Cyclization: Enantioselective and Divergent Synthesis of Chiral Polycyclic Pyrroles

scientific article published on 09 October 2019

Generation of α-Imino Gold Carbenes through Gold-Catalyzed Intermolecular Reaction of Azides with Ynamides

scientific article published on 28 July 2015

Gold-Catalyzed Intermolecular Ynamide Amination-Initiated Aza-Nazarov Cyclization: Access to Functionalized 2-Aminopyrroles

scientific article published on 22 June 2016

High activity of amine-doped H-ZSM-5 zeolite in ethene protonation: revealed by embedding calculations.

scientific article published in February 2007

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.

scientific article published on 9 December 2016

Homoconjugation/Homoaromaticity in Main Group Inorganic Molecules

scientific article published on 01 July 2009

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

scientific article published in March 2014

Internal dynamics in the molecular complex of CF3CN and H2O

scientific article published on 01 July 2015

Is C60 buckminsterfullerene aromatic?

article

Isolation and Characterization of Sc2C2@C68: A Metal-Carbide Endofullerene with a Non-IPR Carbon Cage

scientific article published on 01 March 2006

La2@C72 and Sc2@C72: computational characterizations

scientific article published on February 2006

Mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2x1 surfaces (X = C, Si, Ge): a density functional cluster model investigation.

scientific article published in June 2006

Mechanisms of initial propane activation on molybdenum oxides: a density functional theory study

scientific article published on 01 April 2005

Mechanisms of methane activation and transformation on molybdenum oxide based catalysts

scientific article published on 01 March 2005

Metal-catalyzed alkyne oxidation/CH functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity

scientific article published on 09 October 2018

NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C(2n) (2n = 68, 78 and 80).

scientific article published on 8 June 2010

On the absence of a phonon bottleneck in strongly confined CsPbBr3 perovskite nanocrystals

scientific article published on 06 May 2019

Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes

scientific article published on 29 November 2007

Organic functionalization of the sidewalls of carbon nanotubes by diels-alder reactions: a theoretical prediction

scientific article published on 01 November 2002

Pentagon-fused hollow fullerene in C78 family retrieved by chlorination.

scientific article published in September 2010

Photoelectron imaging and theoretical studies of silver monohalides AgX- (X = Cl, Br, I) and AuCl-

scientific article published on 26 May 2011

Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums

scientific article (publication date: 25 February 2014)

Planar quinary cluster inside a fullerene cage: synthesis and structural characterizations of Sc(3)NC@C(80)-I(h)

scientific article published on 03 November 2010

Practical, modular, and general synthesis of 3-coumaranones through gold-catalyzed intermolecular alkyne oxidation strategy

scientific article published on 6 October 2014

Properties of Fullerene[50] andD5hDecachlorofullerene[50]: A Computational Study

scientific article published in 2004

Russian-doll-type metal carbide endofullerene: synthesis, isolation, and characterization of Sc4C2@C80

scientific article published on 01 November 2009

Sidewall epoxidation of single-walled carbon nanotubes: a theoretical prediction

scientific article published on 01 September 2003

Simple combustion production and characterization of octahydro[60]fullerene with a non-IPR C60 cage

scientific article published on 3 November 2010

Size effect of encaged clusters on the exohedral chemistry of endohedral fullerenes: a case study on the pyrrolidino reaction of ScxGd3-xN@C80 (x = 0-3)

scientific article published on 21 April 2007

Spin divergence induced by exohedral modification: ESR study of Sc3C2@C80 fulleropyrrolidine

scientific article published on 01 March 2010

Stabilization of anti-aromatic and strained five-membered rings with a transition metal

scientific article

Strong Spin-Selective Optical Stark Effect in Lead Halide Perovskite Quantum Dots

scientific article published on 20 April 2020

Structure and stability of binary transition-metal clusters (NbCo)n (n < or = 5): a relativistic density-functional study

scientific article published on 01 August 2005

Sulfur Moiety as a Double-Edged Sword for Realizing Ultrafine Supported Metal Nanoclusters with a Cationic Nature

scientific article published on 13 March 2019

Synthesis and Characterization of a Metallacyclic Framework with Three Fused Five-membered Rings.

scientific article published on 6 June 2017

Synthesis of 2-Aza-1,3-butadienes through Gold-Catalyzed Intermolecular Ynamide Amination/C-H Functionalization.

scientific article published on 31 August 2016

Synthesis, properties, and bishomoaromaticity of the first tetrahalogenated derivative of a 1, 5-diphosphadithiatetrazocine: a combined experimental and computational investigation

scientific article published on 01 April 2010

The dinitrogen-ligated triaurum cation, aurodiazenylium, auronitrenium, auroammonia, and auroammonium

scientific article published on 01 February 2011

Theoretical predictions of 31p NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts.

scientific article

Two I(h)-symmetry-breaking C60 isomers stabilized by chlorination

scientific article

Unprecedented mu4-C2(6-) anion in Sc4C2@C80.

scientific article published on June 2006

Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)(n)- (n = 1-3): experiment and theory

scientific article published on 01 November 2012

Zinc-Catalyzed Alkyne Oxidation/C-H Functionalization: Highly Site-Selective Synthesis of Versatile Isoquinolones and β-Carbolines

scientific article published on 27 May 2015

Zinc-catalyzed reaction of isoxazoles with thioynol ethers involving an unprecedented 1,2-sulfur migration

scientific article published on 01 July 2018

List of works by Xin Lu

A DFT study of the 1,3-dipolar cycloadditions on the C(100)-2 x 1 surface

A theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of (n,n) armchair single-wall carbon nanotubes.

Addition of Carbene to the Equator of C70 To Produce the Most Stable C71H2 Isomer: 2 aH-2(12)a-Homo(C70-D5h(6))[5,6]fullerene

An entrant of smaller fullerene: C56 captured by chlorines and aligned in linear chains.

Are Stone−Wales Defect Sites Always More Reactive Than Perfect Sites in the Sidewalls of Single-Wall Carbon Nanotubes?

Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions.

Atom-economic generation of gold carbenes: gold-catalyzed formal [3+2] cycloaddition between ynamides and isoxazoles.

Backbone modification promotes peroxidase activity of G-quadruplex-based DNAzyme

C64H4: production, isolation, and structural characterizations of a stable unconventional fulleride

CCCCC pentadentate chelates with planar Möbius aromaticity and unique properties.

Can the nitroso ene reaction proceed concertedly?

Carbon arc production of heptagon-containing fullerene[68].

Chlorofullerenes featuring triple sequentially fused pentagons

Combustion synthesis and electrochemical properties of the small hydrofullerene C50H10

Conjugated Microporous Polymer as Heterogeneous Ligand for Highly Selective Oxidative Heck Reaction

Control of the charge distribution and modulation of the class II-III transition in weakly coupled Mo2-Mo2 systems

Copper-Catalyzed Asymmetric Reaction of Alkenyl Diynes with Styrenes by Formal [3 + 2] Cycloaddition via Cu-Containing All-Carbon 1,3-Dipoles: Access to Chiral Pyrrole-Fused Bridged [2.2.1] Skeletons

Copper-Catalyzed Intramolecular Oxidative Amination of Unactivated Internal Alkenes.

Crystal Structures of Saturn‐Like C50Cl10and Pineapple‐Shaped C64Cl4: Geometric Implications of Double‐ and Triple‐Pentagon‐Fused Chlorofullerenes

Curved pi-conjugation, aromaticity, and the related chemistry of small fullerenes (< C60) and single-walled carbon nanotubes

Dimetalloendofullerene U(2)@C(60) has a U-U multiple bond consisting of sixfold one-electron-two-center bonds.

Diradical mechanism for the [2 + 2] cycloaddition of ethylene on Si(100) surface

Divergent synthesis of N-heterocycles via controllable cyclization of azido-diynes catalyzed by copper and gold.

Dual catalysis for enantioselective convergent synthesis of enantiopure vicinal amino alcohols

Electrocatalytic Generation of Amidyl Radicals for Olefin Hydroamidation: Use of Solvent Effects to Enable Anilide Oxidation

Electrochemical C-H/N-H Functionalization for the Synthesis of Highly Functionalized (Aza)indoles.

Electrochemical Synthesis of Imidazo-Fused N-Heteroaromatic Compounds through a C-N Bond-Forming Radical Cascade

Electronic structure and redox properties of the open-shell metal-carbide endofullerene Sc3C2@C80: a density functional theory investigation

Experimental and theoretical evidence of aromatic behavior in heterobenzene-like molecules with metal-metal multiple bonds

Generation of Donor/Donor Copper Carbenes through Copper-Catalyzed Diyne Cyclization: Enantioselective and Divergent Synthesis of Chiral Polycyclic Pyrroles

Generation of α-Imino Gold Carbenes through Gold-Catalyzed Intermolecular Reaction of Azides with Ynamides

Gold-Catalyzed Intermolecular Ynamide Amination-Initiated Aza-Nazarov Cyclization: Access to Functionalized 2-Aminopyrroles

High activity of amine-doped H-ZSM-5 zeolite in ethene protonation: revealed by embedding calculations.

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.

Homoconjugation/Homoaromaticity in Main Group Inorganic Molecules

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

Internal dynamics in the molecular complex of CF3CN and H2O

Is C60 buckminsterfullerene aromatic?

Isolation and Characterization of Sc2C2@C68: A Metal-Carbide Endofullerene with a Non-IPR Carbon Cage

La2@C72 and Sc2@C72: computational characterizations

Mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2x1 surfaces (X = C, Si, Ge): a density functional cluster model investigation.

Mechanisms of initial propane activation on molybdenum oxides: a density functional theory study

Mechanisms of methane activation and transformation on molybdenum oxide based catalysts

Metal-catalyzed alkyne oxidation/CH functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity

NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C(2n) (2n = 68, 78 and 80).

On the absence of a phonon bottleneck in strongly confined CsPbBr3 perovskite nanocrystals

Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes

Organic functionalization of the sidewalls of carbon nanotubes by diels-alder reactions: a theoretical prediction

Pentagon-fused hollow fullerene in C78 family retrieved by chlorination.

Photoelectron imaging and theoretical studies of silver monohalides AgX- (X = Cl, Br, I) and AuCl-

Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums

Planar quinary cluster inside a fullerene cage: synthesis and structural characterizations of Sc(3)NC@C(80)-I(h)

Practical, modular, and general synthesis of 3-coumaranones through gold-catalyzed intermolecular alkyne oxidation strategy

Properties of Fullerene[50] andD5hDecachlorofullerene[50]: A Computational Study

Russian-doll-type metal carbide endofullerene: synthesis, isolation, and characterization of Sc4C2@C80

Sidewall epoxidation of single-walled carbon nanotubes: a theoretical prediction

Simple combustion production and characterization of octahydro[60]fullerene with a non-IPR C60 cage

Size effect of encaged clusters on the exohedral chemistry of endohedral fullerenes: a case study on the pyrrolidino reaction of ScxGd3-xN@C80 (x = 0-3)

Spin divergence induced by exohedral modification: ESR study of Sc3C2@C80 fulleropyrrolidine

Stabilization of anti-aromatic and strained five-membered rings with a transition metal

Strong Spin-Selective Optical Stark Effect in Lead Halide Perovskite Quantum Dots

Structure and stability of binary transition-metal clusters (NbCo)n (n < or = 5): a relativistic density-functional study

Sulfur Moiety as a Double-Edged Sword for Realizing Ultrafine Supported Metal Nanoclusters with a Cationic Nature

Synthesis and Characterization of a Metallacyclic Framework with Three Fused Five-membered Rings.

Synthesis of 2-Aza-1,3-butadienes through Gold-Catalyzed Intermolecular Ynamide Amination/C-H Functionalization.

Synthesis, properties, and bishomoaromaticity of the first tetrahalogenated derivative of a 1, 5-diphosphadithiatetrazocine: a combined experimental and computational investigation

The dinitrogen-ligated triaurum cation, aurodiazenylium, auronitrenium, auroammonia, and auroammonium

Theoretical predictions of 31p NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts.

Two I(h)-symmetry-breaking C60 isomers stabilized by chlorination

Unprecedented mu4-C2(6-) anion in Sc4C2@C80.

Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)(n)- (n = 1-3): experiment and theory

Zinc-Catalyzed Alkyne Oxidation/C-H Functionalization: Highly Site-Selective Synthesis of Versatile Isoquinolones and β-Carbolines

Zinc-catalyzed reaction of isoxazoles with thioynol ethers involving an unprecedented 1,2-sulfur migration