Lingpeng Meng

发表

Insight into the lithium/hydrogen bonding in (CH2)2X...LiY/HY (X: C=CH2, O, S; Y=F, Cl, Br) complexes

Lingpeng Meng, Yanli Zeng, Shijun Zheng, 2011, Journal of molecular modeling.

The role of π electrons in the formation of benzene-containing lithium-bonded complexes.

Shijun Zheng, Yanli Zeng, Lingpeng Meng, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn)

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2019, Structural Chemistry.

Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives.

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2017, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Intriguing E…E' bonding in [Nap(EPh)(E'Ph)]•+ (E, E'=O, S, Se, Te)

Xiaoyan Li, Lingpeng Meng, Weihua Wang, 2016 .

Ab initio and AIM studies on typical π‐type and pseudo‐π‐type halogen bonds: Comparison with hydrogen bonds

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2011 .

Theoretical Studies on the Halogen Bond between Propargyl Radical and Dihalogen Molecules

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2010 .

Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide

Yanli Zeng, Xueying Zhang, Lingpeng Meng, 2014, Journal of Molecular Modeling.

Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes

Xiaoyan Li, Shijun Zheng, Wenjie Wu, 2013, Journal of Molecular Modeling.

Competition and conversion between pnicogen bonds and hydrogen bonds involving prototype organophosphorus compounds.

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2021, Physical chemistry chemical physics : PCCP.

Comparison of pnicogen and tetrel bonds in complexes containing CX2 carbenes (X = F, Cl, Br, OH, OMe, NH2, and NMe2)

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2019, New Journal of Chemistry.

Insight into the π‐hole···π‐electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2018 .

Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of “Atoms in Molecules” Investigation

Shijun Zheng, Yanli Zeng, Lingpeng Meng, 2019, ACS omega.

Theoretical Studies on the Isomerizations of CH3NO2

Xiaoyan Li, Shijun Zheng, Lijuan Yang, 2009 .

Silk fibroin/gelatin/calcium alginate composite materials: Preparation, pore characteristics, comprehensive hemostasis in vitro

Meng Li, Yujin Zhang, Yin Yin, 2022, Materials & Design.

Clˉ as the halogen bond acceptor: studies on strong halogen bonds

Yanli Zeng, Lingpeng Meng, Zheng Sun, 2018, Structural Chemistry.

Insight into the pseudo π-hole interactions in the M3H6(NCF)n (M = C, Si, Ge, Sn, Pb; n = 1, 2, 3) complexes.

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2016, Physical chemistry chemical physics : PCCP.

The Pt (II)⋅⋅⋅Cl Interactions: Nature and Strength

Yanli Zeng, Xueying Zhang, Lingpeng Meng, 2016 .

The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO2Cl and XCN/C6H6 (X = F, Cl, Br)

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2016, Structural Chemistry.

Discovery of σ-hole interactions involving ylides

Shijun Zheng, Yanli Zeng, Xueying Zhang, 2013, Journal of Molecular Modeling.

Influence of the Li···π Interaction on the H/X···π Interactions in HOLi···C6H6···HOX/XOH (X=F, Cl, Br, I) complexes.

Xiaoyan Li, Shijun Zheng, Wenjie Wu, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical study on two types of weak interactions between methylenecyclopropane and XY (X, Y = H, F, Cl, and Br)

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2011 .

Influence of titanium and nickel dopants on the dehydrogenation properties of Mg(AlH4)2: Electronic structure mechanisms

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2014 .

On the optical properties of thiophene oligomers: configuration interaction study on their ground (S0) and first singlet excited (S1) states

Shijun Zheng, Lingpeng Meng, P. Zuo, 2005 .

Charge-regulated regioselective mechanism of bicobalt-catalyzed hydrogermylation of alkynes: DFT investigation

Xiaoyan Li, Lingpeng Meng, Jinying Zhang, 2022, Molecular Catalysis.

Computational prediction on the catalytic activity of heterobimetallic complex featuring MMˊ triple bond in acetylene cyclotrimerization: Mechanistic study

Xiaoyan Li, Lingpeng Meng, N. Zhang, 2020, J. Comput. Chem..

A comparative study of some lithium and hydrogen‐bonded complexes: Ab initio and QTAIM studies

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2014 .

Electron Structure of Arx′ZnZnArx′ (Arx′ = C6H3-2, 6-(C6H5)2) Determined from ELF and NBO Data: Effects of Hydrogen/Sodium Atoms on Zn–Zn Interactions

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2012 .

Isomerizations of CH3SO2: Quantum Chemistry and Topological Study

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2010 .

Theoretical Studies on the Hydrogen‐bonding and π‐Stacking Interactions in the m‐Nisoldipine Polymorphism Dimers

Shijun Zheng, Jing Wang, Yanli Zeng, 2012 .

Mechanism and regioselectivity of [Cu-Fe] heterobimetallic-catalyzed hydroboration of pyridines: DFT investigation

Xiaoyan Li, Lingpeng Meng, Jinhui Mi, 2021, Molecular Catalysis.

Nature of E–E bonds in heavier ditetrel alkyne analogues ArEEAr (Ar = C6H3-2,6(C6H3-2,6-Pri2)2; E = Si, Ge, Sn, and Pb)

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2013 .

Theoretical Studies on Reaction Mechanism of CH3SO with NO

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2007 .

A comparative study on the reaction mechanisms of Cp2MH2(M = Cr, Mo, W) with HBF4

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2019, Applied Organometallic Chemistry.

Passivation of Surface Defects in FAPbI3 Perovskite by Methimazole Molecule: A First-Principles Investigation

Xiaoyan Li, Lingpeng Meng, Baoen Xu, 2022, Applied Surface Science.

Density functional studies on a novel double-shell fullerene C20@C60

Shijun Zheng, Lingpeng Meng, Fengyi Liu, 2005 .

Nature of the Ga-Ga bonding in Na2[Arx*GaGaArx*] (Arx* = C6H3-2,6-(C6H5)2): Electron localization function analysis

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2012, Science China Chemistry.

Photocatalytic Reduction of CO2 with H2O Mediated by Ce-Tailored Bismuth Oxybromide Surface Frustrated Lewis Pairs

Xuxu Wang, Yanfeng Zhang, Lingpeng Meng, 2022, ACS Catalysis.

Reaction Mechanism and Kinetics study on Addition of CCl 4 to 1‐hexene Catalyzed by Mo‐Mo Quintuply‐bond

Xiaoyan Li, Lingpeng Meng, L. Kang, 2020 .

Metal–Metal and Metal–Ligand Bonds in (η5-C5H5)2M2 (M = Be, Mg, Ca, Ni, Cu, Zn)

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2013 .

Cooperativity between S···π and Rg···π in the OCS···C6H6···Rg (Rg = He, Ne, Ar, and Kr) van der Waals complexes.

J. Hao, Shijun Zheng, Yanli Zeng, 2011, The journal of physical chemistry. A.

Quantum topological study on the structure of chemical bonds in alkylidenecarbene and lithiofluoro-carbenoid

Shijun Zheng, Lingpeng Meng, T. Tang, 1992 .

A new reaction: vacuum synthesis and characterization of IONO2 and IONO

F. Chau, D. Mok, Shu-tao Sun, 2005 .

Nature of chemical bonding and metalloaromaticity of Na2[(MArx')3] (M = B, Al, Ga; Arx' = C6H3-2,6-(C6H5)2).

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2012, The journal of physical chemistry. A.

Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment

Xiaoyan Li, Qingzhong Li, Mei Zhang, 2015, Journal of Molecular Modeling.

Enhancing σ/π-type copper(i)thiophene interactions by metal doping (metal = Li, Na, K, Ca, Sc).

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2015, Dalton transactions.

Organocatalysis by Halogen, Chalcogen, and Pnictogen Bond Donors in Halide Abstraction Reactions: an Alternative to Hydrogen Bond Based Catalysis.

Yanli Zeng, Lingpeng Meng, Ying Li, 2020, The journal of physical chemistry. A.

Configuration interaction study on the conformational and optical properties of excited furan oligomers

Shijun Zheng, Lingpeng Meng, P. Zuo, 2005 .

Substituent effects on the intramolecular hydrogen bond in 1-hydroxyanthraquinone: AIM and NBO analyses

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2012, Structural Chemistry.

Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions

Yanli Zeng, Xueying Zhang, Lingpeng Meng, 2017, Journal of Molecular Modeling.

Mechanism, Stereoselectivity, and Role of O2 in Aza-Diels-Alder Reactions Catalyzed by Dinuclear Molybdenum Complexes: A Theoretical Study.

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2022, Inorganic chemistry.

Mechanistic insights into the reaction Cp2Nb(CO)H (Cp = η5-C5H5) with acetylenedicarboxylic acid (ADCA): DFT studies

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2021 .

Substituent-regulated mechanism on reaction Cp2NbH3 (Cp = η5-C5H5) with RC[triple bond, length as m-dash]CR (R = COOMe and Me).

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2020, Dalton transactions.

Stereoselectivity and nonmigratory insertion mechanism of dimethylacetylene dicarboxylate into metallocene‐hydride of Cp 2 M(L)H [Cp = η 5 ‐C 5 H 5 ; M = Nb, V; L = CO, P (OMe) 3 ]: A DFT study

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2020 .

Mechanism and Stereoselectivity of the Elementometalation Process of Activated Alkyne RCCR(RCO2Me) by Cp2TaH3

Lingpeng Meng, Xiaoyan Li, Jia Wang, 2020, J. Comput. Chem..

Regulatory factors and the nature of Cu⋯Cu interaction in copper(I) complexes with NHC and NHCP ligands: a theoretical assessment

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2014 .

The ground and excited-state electronic structures of sandwich compounds Cp2(ME)2 contain an (ME)2 four-membered ring (Cp = C5H5; M = Ni, Pd, Pt; E = O, S, Se, Te)

Xiaoyan Li, Xiaowei Han, Qingzhong Li, 2017 .

Influences of the substituents on the M-M bonding in Cp4Al4 and Cp2M2X2 (M = B, Al, Ga; Cp = C5H5, X = halogen).

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2015, Dalton transactions.

Control of the Regioselectivity of Alkyne Hydrostannylation by Tuning the Metal Pair of Heterobimetallic Catalysts: A Theoretical Study

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2021 .

First-Principle Calculation for a Novel Hydrogen Storage Material Mg2Ni and its Substitutes

Y. Liu, Shijun Zheng, Lingpeng Meng, 2013 .

AIM studies on SSHX → HSSX (X = F, Cl, Br, I) reaction

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2008 .

The DFT Studies on a Novel Hydrogen Storage Material Mg12Ni6-xCrx(x=0,1)

Y. Liu, Shijun Zheng, Lingpeng Meng, 2013 .

Understanding the properties of inorganic benzenes based on π-electron densities.

Xiaoyan Li, Shijun Zheng, Wenjie Wu, 2015, The journal of physical chemistry. A.

Nature of the M–M bonding (M = Cr, Mo, and W) in [CpM(CO)3]2: Covalent single bond or noncovalent interaction?

Xiaoyan Li, Lingpeng Meng, Zheng Sun, 2014 .

In situ construction of S-scheme AgBr/BiOBr heterojunction with surface oxygen vacancy for boosting photocatalytic CO2 reduction with H2O

Qingli Wang, Xuxu Wang, Yanfeng Zhang, 2022, Applied Catalysis B: Environmental.

Investigation on the intramolecular proton transfer mechanism of [Cp2MHn](Cp = C5H5, M = Mo, W, Re; n = 1 ~ 2) with BuBCl2

Xiaoyan Li, Xueying Zhang, Lingpeng Meng, 2019, Inorganica Chimica Acta.

A systematic computational study on the reactions of dimethyl sulfoxide with XO (X = NO2, Cl, Br and I)

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2008 .

Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia

Yanli Zeng, Xueying Zhang, Lingpeng Meng, 2015, Journal of Molecular Modeling.

Theoretical study on reaction mechanism and kinetics of HNCS with CN.

Y. Liu, Yanli Zeng, Lingpeng Meng, 2013, The Journal of chemical physics.

A theoretical study of the mechanism and kinetics of F+N3 reactions.

W. Bian, Xiao-jun Liu, Haitao Ma, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical study on the mechanism and kinetics for the reaction of HNCO with CN radical: HNCO + CN → HCN + NCO or HNCO + CN → HNCN + CO?

Y. Liu, Xiaoyan Li, Lingpeng Meng, 2013 .

Dinuclear first-row transition metal–(C8Me6)2 complexes: metal–metal and metal–ligand bonds determined by the d electron configuration of the metal atom

Xiaoyan Li, Qingzhong Li, Lingpeng Meng, 2016 .

Stability and donor-acceptor bond in dinuclear organometallics CpM1–M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η5–C5H5)

Xiaoyan Li, Qingzhong Li, Lingpeng Meng, 2017, Journal of Molecular Modeling.

Electronic structure of triangular M3 (M = B, Al, Ga): nonclassical three-center two electron π bond and σ delocalization.

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2020, Physical chemistry chemical physics : PCCP.

The mechanism of ring‐opening polymerization of L‐lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions?

Shuaifei Guo, Cuihong Sun, Lingpeng Meng, 2019, J. Comput. Chem..

Coinage metal dimers as the noncovalent interaction acceptors: study of the σ-lump interactions.

Qingzhong Li, Yanli Zeng, Xueying Zhang, 2019, Physical chemistry chemical physics : PCCP.

Nature of MoH···I bonds in Cp2Mo(L)H···I-C≡C-R Complexes (L=H, CN, PPh2, C(CH3)3; R=NO2, Cl, Br, H, OH, CH3, NH2): Nature of MoH•••I bonds in Mo-hydride•••I-C≡C-R complexes

Xiaoyan Li, Qingzhong Li, Lingpeng Meng, 2018 .

The enhancing effects of molecule X (X = PH2Cl, SHCl, ClCl) on chalcogen–chalcogen interactions in cyclic trimers Y···Y···X (Y = SHCl, SeHCl)

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2017 .

Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde

Xiaoyan Li, Yanli Zeng, Xueying Zhang, 2016, Journal of Molecular Modeling.

Comparative studies on group III σ‐hole and π‐hole interactions

Lei Gao, Xueying Zhang, Lingpeng Meng, 2016, J. Comput. Chem..

Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes

Yanli Zeng, Xueying Zhang, Lingpeng Meng, 2016, Structural Chemistry.

The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ‐hole interaction in the NCY⋯oPH3⋯NCX and OPH3⋯NCX⋯NCY (X, YF, Cl, and Br) complexes

Lingpeng Meng, Yanli Zeng, Zheng Sun, 2015, J. Comput. Chem..

Nb( i PrNPMe 2 ) 3 Fe–PMe 3 : A potential high reactivity heterobimetallic catalyst for acetylene cycloadditions

Xiaoyan Li, Lingpeng Meng, N. Zhang, 2020 .

Restructuring Surface Frustrated Lewis Acid-Base Pairs of Biobr Through Isomorphous Sn Doping for Enhancing Photocatalytic Co2 Reduction

Jie Hao, Xuxu Wang, Yanfeng Zhang, 2023, SSRN Electronic Journal.

N···I halogen bonding interactions: influence of Lewis bases on their strength and characters.

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2014, The journal of physical chemistry. A.

Effect of Sr substitution on the property and stability of CH3NH3SnI3 perovskite: A first‐principles investigation

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2020, International Journal of Energy Research.

The roles of native defects and transition metal additives in the dehydrogenation mechanism of Mg(AlH4)2

Xiaoyan Li, Lingpeng Meng, Baoen Xu, 2020 .

Electronic and Photovoltaic Properties of Superlattices Constructed by Organic–Inorganic Perovskites: a Theoretical Perspective

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2022, ACS Applied Energy Materials.

A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2015, Journal of Molecular Modeling.

The role of halogen bonds in the catalytic mechanism of the iso-Nazarov cyclization reaction: a DFT study.

Xiaoyan Li, Yuanyuan Sun, Yanli Zeng, 2022, Physical Chemistry, Chemical Physics - PCCP.

Metal–metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh)

Xiaoyan Li, Lingpeng Meng, Zheng Sun, 2016, Journal of Molecular Modeling.

Enhancing the stability of perovskites by constructing heterojunctions of graphene/MASnI3.

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2020, Physical chemistry chemical physics : PCCP.

Improvement in dehydrogenation performance of Mg(BH4)2·2NH3 doped with transition metal: First-principles investigation

Yanli Zeng, Lingpeng Meng, Zheng Sun, 2015 .

Computational study on the reactions of XO (X = F, Cl and Br) with CH3SO and CH3SO2

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2008 .

A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters

Maofa Ge, Shijun Zheng, Dianxun Wang, 2004 .

First-principles study of hydrogen vacancies in lithium amide doped with titanium and niobium

Xiaoyan Li, Xue Gong, Yanli Zeng, 2013 .

Passivation effect of theophylline on the surface defects of MAPbI3 perovskite

Yiping Zhao, Lingpeng Meng, Baoen Xu, 2023, Computational Materials Science.

The role of molecular electrostatic potentials in the formation of a halogen bond in furan⋅⋅⋅XY and thiophene⋅⋅⋅XY complexes.

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Influences of Al, Ti and Nb doping on the structure and hydrogen storage property of Mg(BH4)2(001) surface – A theoretical study

Xiaoyan Li, Lingpeng Meng, Zheng Sun, 2015 .

Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies

Lingpeng Meng, Yanli Zeng, Shijun Zheng, 2011, Journal of molecular modeling.

A computational study on the nature of the halogen bond between sulfides and dihalogen molecules

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2011 .

Predicting the halogen‐n (n = 3–6) synthons to form the “windmill” pattern bonding based on the halogen‐bonded interactions

Zheng Sun, Lingpeng Meng, Yanli Zeng, 2019, J. Comput. Chem..

Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2

Yanli Zeng, Lingpeng Meng, Bo Lu, 2017, Journal of Molecular Modeling.

The cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes

Lingpeng Meng, Yanli Zeng, Shijun Zheng, 2015, Structural Chemistry.

Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene‐containing lithium‐bonded complexes: Ab initio and QTAIM studies

Min Zhu, Xiaoyan Li, Lingpeng Meng, 2012, J. Comput. Chem..

Computational studies of σ-type weak interactions between NCO/NCS radicals and XY(X = H, Cl; Y = F, Cl, and Br)

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2012, Science China Chemistry.

Effects of halogen substitutions on the properties of CH3NH3Sn0.5Pb0.5I3 perovskites

Hui Liu, Xiaoyan Li, Yanli Zeng, 2020 .

Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes

Yanli Zeng, Lingpeng Meng, Huaiyu Zhang, 2020, Structural Chemistry.

Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)

Lixun Liu, Yanli Zeng, Lingpeng Meng, 2016, Journal of Molecular Modeling.

Mechanism and kinetics for the reactions of methacrolein and methyl vinyl ketone with HO2 radical

Yanli Zeng, Lingpeng Meng, Baoen Xu, 2017 .

Improving the stability of perovskite by covering graphene on FAPbI3 surface

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2021, International Journal of Energy Research.

Reaction mechanism of CH3M≡MCH3 (M=C, Si, Ge) with C2H4: [2+1] or [2+2] cycloaddition?

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2013, Journal of Molecular Modeling.

Aromaticity analysis of fused heterometallacycles containing M M(M = Cr, Mo and W) quintuple bond

Xiaoyan Li, Lingpeng Meng, L. Kang, 2019, Chemical Physics Letters.

Construction of Pn10M sandwich compounds from Pn5− and Pn5M (Pn = N-Bi; M = Li, Na, K, Be, Mg, Ca, Fe, Co and Ni): A theoretical assessment

Xiaoyan Li, Mei Zhang, Lingpeng Meng, 2016 .

BF3‐Catalyzed Mukaiyama aldol reaction of acetaldehyde with 2‐siloxy‐1‐propene

Yuanyuan Sun, Yanli Zeng, Lingpeng Meng, 2021, J. Comput. Chem..

AIM Study on the Reaction of CH2SH Radical with Fluorine Atom

Shijun Zheng, Yanli Zeng, Lingpeng Meng, 2008 .

AIM and ELF Analyses of Halogen Bonding in NCS:BrCl Complexes

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2011 .

Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η5-C5H5)

Xiaoyan Li, Lingpeng Meng, Decheng Meng, 2014, Journal of Molecular Modeling.

Influence of Cr/Zr doping on the electronic structure and hydrogen storage properties of the Mg2Ni (0 1 0) surface: A first principles study

Xiaoyan Li, Mingyue Li, Lingpeng Meng, 2014 .

Comparison in the complexes of oxygen-containing σ-electron donor with hydrogen halide and dihalogen molecules

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2010 .

Effects of Mg and Al doping on the electronic structure and dehydrogenation of LiBH4·NH3

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2014 .

Nature of Non-nuclear (3, -3) π-attractor and π-bonding: Theoretical Analysis on π-electron Density

Xiaoyan Li, Lingpeng Meng, Zheng Sun, 2018 .

Reaction of AgN3 with SOCl2: evidence for the formation of thionyl azide, SO(N3)2.

Maofa Ge, Qiao Sun, Jianping Zhang, 2004, Inorganic chemistry.

The chalcogen bond in F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2) complexes

Xiaoyan Li, Yanli Zeng, Lingpeng Meng, 2019, Journal of Molecular Modeling.

Theoretical studies on SOx (x = 1–3) formation in the reaction of CH3SO radical with O3

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2007 .

Theoretical studies on the reactions of NO2 with CH3SO, CH3SS, CH3SO2 and CH3S(S)O

Xiaoyan Li, Shijun Zheng, Lingpeng Meng, 2006 .

Small molecules (CO2, iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ‐Hydrido) diborane anion: A DFT investigation on mechanism and chemoselectivity controlling

Xiaoyan Li, Lingpeng Meng, ChenFei Sun, 2023, J. Comput. Chem..

A simple method to generate B(N3)3

F. Chau, Maofa Ge, D. Mok, 2006 .

The enhancing effects of group V σ-hole interactions on the F···O halogen bond.

Lingpeng Meng, Yanli Zeng, Wei Li, 2014, Physical chemistry chemical physics : PCCP.

Effects of several typical heterocyclic arenes ligands on the structures and properties of terphenyl diphosphine dipalladium(I) complexes

Xiaoyan Li, Lingpeng Meng, Xiuli Yan, 2016 .

Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies

Xiaoyan Li, Shijun Zheng, Yanli Zeng, 2011, Journal of molecular modeling.

B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN(x̃3Σ−) for halogen azides XN3 (X: F, Cl, Br, I)

Shijun Zheng, Dianxun Wang, Yanli Zeng, 2003 .