Zhiru Li

发表

All-metal electride molecules CuAg@Ca7M (M = Be, Mg, and Ca) with multi-excess electrons and all-metal polyanions: molecular structures and bonding modes as well as large infrared nonlinear optical responses.

Di Wu, Zhongjun Zhou, Weiming Sun, 2016, Dalton transactions.

Substituent effects on the structural features and nonlinear optical properties of the organic alkalide Li+ (calix[4]pyrrole)Li-.

Weiming Sun, Di Wu, Ying Li, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Evolution of the structural and electronic properties of beryllium-doped aluminum clusters: comparison with neutral and cationic aluminum clusters.

Weiming Sun, Di Wu, Ying Li, 2012, Physical chemistry chemical physics : PCCP.

Quantum mechanical design and structures of hexanuclear sandwich complex and its multidecker sandwich clusters (Li6)n([18]annulene)n+1 (n = 1-3).

Yin‐Feng Wang, Di Wu, Ying Li, 2012, The journal of physical chemistry. A.

Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li3OMC5H5 (M = Be, Mg, and Ca): How to increase the aromaticity of Li ring?

Chia-Chung Sun, Guangtao Yu, Wei Chen, 2009 .

Out-of-plane σ-aromaticity and enhanced π-aromaticity in superatom compounds Li3+N42−M3+ (M = Li, Na and K)

Zesheng Li, Di Wu, Zong‐Jun Li, 2009 .

Extraordinary superatom containing double shell nucleus: Li(HF)3Li connected mainly by intermolecular interactions

Chia-Chung Sun, Di Wu, Zhiru Li, 2007 .

The trigonal bipyramidal MN3M species: a new kind of aromatic complex containing a multiple-fold aromatic N3 subunit.

Chia-Chung Sun, Wei Chen, Di Wu, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Superhalogen properties of hetero-binuclear anions MM′F 4 - and MM″F 5 - (M = Li, Na, M′ = Be, Mg, Ca; M″ = B, Al, Ga)

Di Wu, Hui-Min He, Ying Li, 2017 .

Can Fluorinated Molecular Cages Be Utilized as Building Blocks of Hyperhalogens?

Weiming Sun, Di Wu, Ying Li, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical characterization of a series of N5-based aromatic hyperhalogen anions.

Di Wu, Weiming Sun, D. Hou, 2015, Dalton transactions.

Hyperhalogen properties of early-transition-metal borates

Weiming Sun, Di Wu, Ying Li, 2017 .

Comparative study of hydrogenated and lithiated superhalogens

Di Wu, Ying Li, Zhiru Li, 2016 .

A new strategy for simultaneously enhancing nonlinear optical response and electron stability in novel cup-saucer⁺-cage⁻-shaped sandwich electride molecules with an excess electron protected inside the cage.

Di Wu, Zhongjun Zhou, Jia-Jun Wang, 2015, Dalton transactions.

Lower the electron affinity by halogenation: an unusual strategy to design superalkali cations.

Di Wu, Ying Li, Zhiru Li, 2014, Journal of the American Chemical Society.

New acceptor-bridge-donor strategy for enhancing NLO response with long-range excess electron transfer from the NH2...M/M3O donor (M = Li, Na, K) to inside the electron hole cage C20F19 acceptor through the unusual σ chain bridge (CH2)4.

Chia-Chung Sun, Zhongjun Zhou, Wei Chen, 2013, The journal of physical chemistry. A.

Structural properties and nonlinear optical responses of superatom compounds BF4-M (M = Li, FLi2, OLi3, NLi4)

Di Wu, Ying Li, Zhiru Li, 2012 .

Dipole-bound states of the alkali–superhalogen anions: LiBeX3- (X = F, Cl, Br)

Xuri Huang, Di Wu, Ying Li, 2010 .

Prediction and characterization of a new kind of alkali--superhalogen species with considerable stability: MBeX(3) (M = Li, Na; X = F, Cl, Br).

Fangfang Wang, Di Wu, Ying Li, 2007, Physical chemistry chemical physics : PCCP.

Coinage metalides: a new class of excess electron compounds with high stability and large nonlinear optical responses.

Weiming Sun, Di Wu, Zhiru Li, 2020, Physical chemistry chemical physics : PCCP.

Nonlinear optical response and transparency of hexagonal boron nitride hybrid graphene nanoribbons

Xuri Huang, Zhongjun Zhou, Guangtao Yu, 2014 .

Effects of the cage unit size and number of cage units as well as bridge unit on the second order nonlinear optical response in multicage electride molecules.

Jia-Jun Wang, Di Wu, Zhenbo Liu, 2013, The journal of physical chemistry. A.

What is the role of defects in single-walled carbon nanotubes for nonlinear optical property?

Chia-Chung Sun, Zhongjun Zhou, Qingzhong Li, 2011 .

Möbius basket molecule: structure and properties.

Chia-Chung Sun, Zong‐Jun Li, Fang Ma, 2010, Physical chemistry chemical physics : PCCP.

Lithium salt of end-substituted nanotube: Structure and large nonlinear optical property

Zesheng Li, Di Wu, Fang Ma, 2010 .

Theoretical study of the COLin complexes: Interaction between carbon monoxide and lithium clusters of different sizes

Di Wu, Ying Li, Zhiru Li, 2012 .

Theoretical investigation of perfect fullerene-like borospherene Ih-B20 protected by alkaline earth metal: multi-layered spherical electride molecules as electric field manipulated second-order nonlinear optical switches.

Weiming Sun, Ying Li, Zhiru Li, 2020, Dalton transactions.

The lithium‐orientation effect on the hyperpolarizability in the short zigzag‐edged monolithiated aza‐Möbius graphene ribbon [2,7] isomers

Chia-Chung Sun, Hong-liang Xu, Yin‐Feng Wang, 2011 .

Imitating trumpet shells: Möbius container molecules

Zesheng Li, Zesheng Li, Fang Ma, 2011 .

Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties

Weiming Sun, Di Wu, Ying Li, 2015, Journal of Molecular Modeling.

Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability.

Y. Li, Chia-Chung Sun, Zong‐Jun Li, 2010, Physical chemistry chemical physics : PCCP.

Structures and considerable static first hyperpolarizabilities: new organic alkalides (M+@n6adz)M'- (M, M'=Li, Na, K; n=2, 3) with cation inside and anion outside of the cage complexants.

Zong‐Jun Li, Y. Aoki, F. Gu, 2008, The journal of physical chemistry. B.

Effect of the complexant shape on the large first hyperpolarizability of alkalides Li+(NH3)4M-.

Ying-Qi Jing, Y. Aoki, F. Gu, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

The static polarizability and first hyperpolarizability of the water trimer anion: ab initio study.

Chia-Chung Sun, F. Gu, Wei Chen, 2004, The Journal of chemical physics.

Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10-xBex (x = 1-9) nanoalloys.

Weiming Sun, Di Wu, Ying Li, 2019, Journal of molecular graphics & modelling.

A comparative study of oxygen-doped and pure beryllium clusters based on structural, energetic and electronic properties

Di Wu, Ying Li, Zhiru Li, 2017 .

The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters

Dan Zhang, Di Wu, Ying Li, 2017 .

Cis–trans isomerization and spin multiplicity dependences on the static first hyperpolarizability for the two-alkali-metal-doped saddle[4]pyrrole compounds

Xuri Huang, Zong‐Jun Li, Zonglong Li, 2009 .

Electric field-driven acid-base chemistry: proton transfer from acid (HCl) to base (NH3/H2O).

Xuri Huang, Chia-Chung Sun, Zhongjun Zhou, 2011, The journal of physical chemistry. A.

Study of π Halogen Bonds in Complexes C2H4-nFn−ClF (n = 0−2)

Chia-Chung Sun, Wei Chen, Di Wu, 2005 .

Nonlinear optical response of endohedral all-metal electride cages 2e−Mg2+(M@E12)2−Ca2+ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)

Weiming Sun, J. Luis, Di Wu, 2019, Journal of Materials Chemistry C.

Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair

Jianhua Hou, Zhongjun Zhou, F. Gu, 2017 .

Effects of the Cage Number and Excess Electron Number on the Second Order Nonlinear Optical Response in Molecular All-Metal Electride Multicage Chains

Zhongjun Zhou, Rong-Lin Zhong, Di Wu, 2017 .

Density functional study of structural and electronic properties of small binary BenCum (n + m = 2∼7) clusters

Si Li, Di Wu, Ying Li, 2013, Journal of Molecular Modeling.

Characterization of solvated electrons in hydrogen cyanide clusters: (HCN)n- (n=3, 4).

Chia-Chung Sun, Wei Chen, Di Wu, 2006, The Journal of chemical physics.

The charge transfer anion-radical alkali-metal salts M+TCNQ− (M = Li, Na, K): The structures and static hyperpolarizabilities

Xuri Huang, Zong‐Jun Li, Fang Ma, 2009 .

Perfluorinated exohedral potassium-metallofullerene K···CnFn (n = 20 or 60): partial interior and surface excess electron state

Chia-Chung Sun, Fang Ma, Yin‐Feng Wang, 2010 .

Conversions of localized excess electrons and spin states under external electric field: Inter‐cage electron‐transfer isomer ( C 20 F 20 ) 3 & K 2

Yin‐Feng Wang, Zhiru Li, Xuexia Liu, 2021 .

From an electride-like super alkali earth atom to a superalkalide or superalkali electride: M(HF)3M (M = Na or Li) as field-induced excellent inorganic NLO molecular switches

Jia Li, Jia-Jun Wang, Yin‐Feng Wang, 2021, Journal of Materials Chemistry C.

Switching from an electride-like molecule to the molecular electride K-F6C6H6 driven by an oriented external electric field.

Jia Li, Jia-Jun Wang, Yin‐Feng Wang, 2021, Physical chemistry chemical physics : PCCP.

Designing Alkalides with Considerable Nonlinear Optical Responses and High Stability Based on the Facially Polarized Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane

Weiming Sun, Di Wu, Ying Li, 2017 .

A theoretical study on superalkali-doped nanocages: unique inorganic electrides with high stability, deep-ultraviolet transparency, and a considerable nonlinear optical response.

Weiming Sun, Di Wu, Hui-Min He, 2016, Dalton transactions.

A theoretical study on novel alkaline earth-based excess electron compounds: unique alkalides with considerable nonlinear optical responses.

Weiming Sun, Di Wu, Hui-Min He, 2015, Physical chemistry chemical physics : PCCP.

Knot-Isomers of Möbius Cyclacene: How Does the Number of Knots Influence the Structure and First Hyperpolarizability?

Z. Su, K. Harigaya, Hong-liang Xu, 2009, 0901.0628.

Planar tetracoordinate carbon species CLi3E with 12-valence-electrons.

D. Jiang, Qian-shu Li, Fenglong Gu, 2016, Physical chemistry chemical physics : PCCP.

Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3)nM (M = Be and Ca) in comparison with alkalides Li(NH3)nNa (n = 1–3)

Jia Li, Yin‐Feng Wang, Zhiru Li, 2015 .

Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

Xuri Huang, Fang Ma, Guangtao Yu, 2014 .

Superatom Compounds under Oriented External Electric Fields: Simultaneously Enhanced Bond Energies and Nonlinear Optical Responses

Jie Kang, Weiming Sun, Di Wu, 2018 .

Exploring the geometrical structures of X©BnHnm [(X, m) = (B, +1), (C, +2) for n = 5; (X, m) = (Be, 0), (B, +1) for n = 6] by an electronic method

D. Jiang, Fenglong Gu, Q. Duan, 2015 .

A covalent attraction between two molecular cation TTF

Bingqiang Wang, Fang Ma, Yin‐Feng Wang, 2009 .

The effects of external electric field: creating non-zero first hyperpolarizability for centrosymmetric benzene and strongly enhancing first hyperpolarizability for non-centrosymmetric edge-modified graphene ribbon H2N-(3,3)ZGNR-NO2

Chia-Chung Sun, Zhongjun Zhou, Wei Chen, 2013, Journal of Molecular Modeling.

The behavior of the aluminum trimer when combining with different superatom clusters

Di Wu, Hui-Min He, Ying Li, 2018, RSC advances.

Evolution of structure, stability, and nonlinear optical properties of the heterodinuclear CNLin (n=1-10) clusters.

Weiming Sun, D. Hou, Di Wu, 2015, Journal of molecular graphics & modelling.

Designing Aromatic Superatoms

Weiming Sun, Di Wu, Ying Li, 2013 .

Structures and properties of π Br-bond in complexes C2H4−nFnBrF (n = 0–2)

Di Wu, Ying Li, Zhiru Li, 2008 .

Characteristic of structures and pi-hydrogen bond of dimers C2H4-nFn-HF (n=0,1,2).

Chia-Chung Sun, Wei Chen, Di Wu, 2004, The Journal of chemical physics.

Single-electron hydrogen bonds in the methyl radical complexes H3C⋯HF and H3C⋯HCCH: an ab initio study

Chia-Chung Sun, Di Wu, Zhiru Li, 2003 .

Ab initio study of the interaction hyperpolarizabilities of the van der Waals complex Ar-HF

Chia-Chung Sun, Di Wu, Zhiru Li, 2003 .

An External Electric Field Manipulated Second-Order Nonlinear Optical Switch of an Electride Molecule: A Long-Range Electron Transfer Forms a Lone Excess Electron Pair and Quenches Singlet Diradical

Zhongjun Zhou, Jia-Jun Wang, Di Wu, 2016 .

A novel class of compounds--superalkalides: M⁺(en)₃M'₃O⁻ (M, M' = Li, Na, and K; en = ethylenediamine)-with excellent nonlinear optical properties and high stabilities.

Zhiru Li, Q. Luo, Nan Li, 2015, Physical chemistry chemical physics : PCCP.

Proton transfer in the complex H3N...HCl catalyzed by encapsulation into a C60 cage.

Zesheng Li, Zong‐Jun Li, Fang Ma, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

DFT STUDIES ON TINC2N (N = 1-6) CLUSTERS

Chia-Chung Sun, Maofa Ge, Ji-Kang Feng, 1999 .

Theoretical insight into the open‐shell singlet diradical character of single molecular solvated dielectron e2@CnFn (n = 20, 28, 36, 50, 60, and 80)

Yin‐Feng Wang, Zhiru Li, Jiangen Huang, 2017 .

Theoretical Study of Alkaline-Earth Metal (Be, Mg, and Ca)-Substituted Aluminum Nitride Nanocages With High Stability and Large Nonlinear Optical Responses

Hui-Min He, Ying Li, Zhiru Li, 2022, Frontiers in Chemistry.

Asymmetrical linear structures including three-electron hemibonds or other interactions in the (ABA)-type triatomic cations: Ne3+, (He-Ne-He)+, (Ar-Ne-Ar)+, (Ar-O-Ar)+, (He-O-He)+, and (Ar-He-Ar)+.

Chia-Chung Sun, K. Janda, F. Tao, 2005, The Journal of chemical physics.

Electric field induced intra-molecular self-redox: superalkali Li3N3Mg as a candidate for NLO molecular switches.

Jia Li, Yin‐Feng Wang, X. Yi, 2020, Physical chemistry chemical physics : PCCP.

Theoretical study on structures and stability of GeSiN and GeCP radicals

Yi Pan, Guang-hui Chen, Di Wu, 2010 .

Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynes OM 3 + @ GYs − (M = Li, Na, and K)

Hai-Shun Wu, Zhiru Li, N. Hou, 2020 .

Quasi-Chalcogen Characteristics of Al12Be: A New Member of the Three-Dimensional Periodic Table

Weiming Sun, Di Wu, Ying Li, 2016 .

On the potential application of superalkali clusters in designing novel alkalides with large nonlinear optical properties.

Weiming Sun, Di Wu, Ying Li, 2014, Inorganic chemistry.

The structure and large nonlinear optical properties of a novel octupolar electride Li@36Adz

Xuri Huang, Fang Ma, Hui Li, 2013 .

Low ionization potentials of binuclear superalkali B(2)Li(11).

Xuri Huang, Di Wu, Ying Li, 2009, The Journal of chemical physics.

Novel inorganic aromatic mixed-valent superalkali electride CaN3Ca: an alkaline-earth-based high-sensitivity multi-state nonlinear optical molecular switch.

Jia Li, Miao Xie, Yin‐Feng Wang, 2020, Physical chemistry chemical physics : PCCP.

Does Alkaline-Earth-Metal-Based Superalkali Exist?

Di Wu, Ying Li, Zhiru Li, 2016, The journal of physical chemistry. A.

Theoretical study on superalkali (Li3) in ammonia: novel alkalides with considerably large first hyperpolarizabilities.

Weiming Sun, Di Wu, Ying Li, 2014, Dalton transactions.

Trivalent acid radical-centered YLi4(+) (Y = PO4, AsO4, VO4) cations: new polynuclear species designed to enrich the superalkali family.

Weiming Sun, Di Wu, Ying Li, 2014, Dalton transactions.

Theoretical insights into the effect of heterocycles of the molecular framework on photochromic magnetic properties of diarylethene compounds

Jia Li, Yin‐Feng Wang, Zhiru Li, 2019, Journal of Physical Organic Chemistry.

Theoretical insights into the magneto-structural correlation: Comparison between series of copper(I) and silver(I) metal complexes with nitronyl nitroxide radicals

Jia Li, Yin‐Feng Wang, Zhiru Li, 2018, Computational and Theoretical Chemistry.

Rare gas atomic number dependence of the hyperpolarizability for rare gas inserted fluorohydrides, HRgF (Rg = He, Ar, and Kr).

Chia-Chung Sun, Zong‐Jun Li, Fang Ma, 2009, The Journal of chemical physics.

Theoretical investigation of the large nonlinear optical properties of (HCN)n clusters with Li atom.

Chia-Chung Sun, Wei Chen, Di Wu, 2005, The journal of physical chemistry. B.

Lithium salt electride with an excess electron pair--a class of nonlinear optical molecules for extraordinary first hyperpolarizability.

Zesheng Li, Zong‐Jun Li, Fang Ma, 2008, The journal of physical chemistry. A.

Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole

Xuri Huang, Zhongjun Zhou, Zhiru Li, 2019, RSC advances.

The interaction between superalkalis (M3O, M = Na, K) and a C20F20 cage forming superalkali electride salt molecules with excess electrons inside the C20F20 cage: dramatic superalkali effect on the nonlinear optical property

Chia-Chung Sun, Zhongjun Zhou, Wei Chen, 2012 .

Intercage electron transfer driven by electric field in Robin-Day-type molecules.

Zhongjun Zhou, F. Gu, Yin‐Feng Wang, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Superalkali-alkalide ion pairs δ+(M-HMHC)-M’ δ - (M, M’ = Li, Na and K) serving as high-performance NLO molecular materials

Jia Li, Yin‐Feng Wang, Zhiru Li, 2021, Journal of Molecular Liquids.

On the feasibility of designing hyperalkali cations using superalkali clusters as ligands.

Weiming Sun, Di Wu, Ying Li, 2016, The Journal of chemical physics.

Cyclobutadiene complexed with Li atom and the effects of substituting by F atom in LiC4H4

Chia-Chung Sun, Wei Chen, Di Wu, 2006 .

Structural Characteristics and Large Non-Linear Optical Responses of New Alkaline Earth-Based Alkalides

Chia-Chung Sun, Di Wu, Ying Li, 2012 .

Unusual Manipulative Effects of Spin Multiplicity and Excess Electron Number on the Structure and Nonlinear Optical Response in New Linear and Cyclic Electride Molecules with Multiexcess Electrons

Weiming Sun, Jia-Jun Wang, Di Wu, 2014 .

Long-Range Charge Transfer Driven by External Electric Field in Alkalides M–LCaL–M (M = Li or Na, L = All-cis 1,2,3,4,5,6-Hexafluorocyclohexane): Facially Polarized Janus-Type Second Order Nonlinear Molecular Optical Switches

Jia Li, Yin‐Feng Wang, Tian Qin, 2019, The Journal of Physical Chemistry C.

Electric field effects on the intermolecular interactions in water whiskers: insight from structures, energetics, and properties.

B. Sumpter, Jingsong Huang, Zhongjun Zhou, 2015, The journal of physical chemistry. A.

Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies.

Di Wu, Ying Li, Zhiru Li, 2009, Physical chemistry chemical physics : PCCP.

Structural and electronic properties of boron‐doped lithium clusters: Ab initio and DFT studies

Ying Li, Chia-Chung Sun, Di Wu, 2007, Journal of Computational Chemistry.

Nonlinear optical properties of alkalides Li+(calix[4]pyrrole)M- (M = Li, Na, and K): alkali anion atomic number dependence.

Y. Aoki, F. Gu, Wei Chen, 2006, Journal of the American Chemical Society.

The structure and the large nonlinear optical properties of Li@calix[4]pyrrole.

Feng Long Gu, Wei Chen, Di Wu, 2005, Journal of the American Chemical Society.

Do nonmetallic superalkali cations exist

Di Wu, Ying Li, Zhiru Li, 2013 .

The inter-ring sigma/(pi/pi) covalent interactions of cyclodimes of benzenes.

Yin‐Feng Wang, Fangfang Wang, Zhiru Li, 2009, Physical chemistry chemical physics : PCCP.

Decorating Zintl polyanions with alkali metal cations: A novel strategy to design superatom cations with low electron affinity

Jie Kang, Weiming Sun, Di Wu, 2018 .

Boron-Substituted Coronene: Intriguing Geometric and Electronic Properties, and Large Nonlinear Optical Response.

Jie Kang, Weiming Sun, Di Wu, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Can Coinage Metal Atoms Be Capable of Serving as an Excess Electron Source of Alkalides with Considerable Nonlinear Optical Responses?

Ying Li, Di Wu, Wei-Ming Sun, 2017, Inorganic chemistry.

Theoretical Study of the Substituent Effects on the Nonlinear Optical Properties of a Room-Temperature-Stable Organic Electride.

Ying Li, Di Wu, Weiming Sun, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Stability and Nonlinear Optical Response of Alkalides that Contain a Completely Encapsulated Superalkali Cluster.

Weiming Sun, Di Wu, Hui-Min He, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Role of Excess Electrons in Nonlinear Optical Response.

Hong-Liang Xu, Zhong-Min Su, Rong-Lin Zhong, 2015, The journal of physical chemistry letters.

Structures and nonlinear optical properties of the endohedral metallofullerene-superhalogen compounds Li@C60-BX4 (X = F, Cl, Br).

Di Wu, Yin-Feng Wang, Yin‐Feng Wang, 2013, Physical chemistry chemical physics : PCCP.

Spiral intramolecular charge transfer and large first hyperpolarizability in Möbius cyclacenes: new insight into the localized π electrons.

Yong-Qing Qiu, Hong-Liang Xu, Zhong-Min Su, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

The nitrogen edge‐doped effect on the static first hyperpolarizability of the supershort single‐walled carbon nanotube

Di Wu, Wei Chen, Yuriko Aoki, 2009, J. Comput. Chem..

Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2*+TCNQ*- (M=Li, Na, K).

Xuri Huang, Zong‐Jun Li, Hong-liang Xu, 2009, Physical chemistry chemical physics : PCCP.

The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)

Xu-Ri Huang, Wei Chen, Xuri Huang, 2011 .

Structures and large NLO responses of new electrides: Li-doped fluorocarbon chain.

Feng Long Gu, Yuriko Aoki, Hong-Liang Xu, 2007, Journal of the American Chemical Society.

Analysis of the magnetic properties of Pr2Co17 and Nd2Co17

Zhiru Li, C. C. Sun, Xiaowei Huang, 1996 .

Intermolecular covalent interaction: 20-center-2-electron covalent π/π bonding in tetrathiafulvalene radical-cation dimer TTF·+-TTF·+

Feng Long Gu, Fang Ma, Hong-Liang Xu, 2010, J. Comput. Methods Sci. Eng..

Oxidization of Aromatic Heterocyclic Molecules with Superhalogens

Zeren Chen, Duomei Xue, Di Wu, 2021, SSRN Electronic Journal.

Hetero-binuclear superhalogen anions with cyanide and/or isocyanide as ligands

Di Wu, Hui-Min He, Ying Li, 2018, Chemical Physics Letters.

Finding all‐nonmetal transition‐metal‐like superatom and its magnetic building block

Jianhua Hou, Zhongjun Zhou, Weiming Sun, 2018 .

An ab initio theoretical prediction: an antiaromatic ring pi-dihydrogen bond accompanied by two secondary interactions in a "wheel with a pair of pedals" shaped complex FH . . . C4H4 . . . HF.

Di Wu, L. Adamowicz, A. Jalbout, 2004, The Journal of chemical physics.

Theoretical study on potential energy surface of C3H3O

Yi‐hong Ding, Zheng‐Wang Qu, Zhiru Li, 1999 .

A theoretical study on the reaction of C3H+ with H2O

Yi‐hong Ding, Chenglin Sun, Z. Qu, 1999 .

Ab initio study on structures and energetics of C3N+ isomers

Yi‐hong Ding, Xuri Huang, Zhiru Li, 1998 .

A theoretical prediction on intermolecular monoelectron dihydrogen bond H...e...H in the cluster anion (FH)2{e}(HF)2

Zesheng Li, Di Wu, Zhiru Li, 2003 .

The interaction between trapped electron and water molecules in one interior structure of water tetramer anion

Zesheng Li, Di Wu, Zhiru Li, 2003 .

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems

Di Wu, Wei Chen, Zhi-Ru Li, 2011, J. Comput. Chem..

Excess electron is trapped in a large single molecular cage C60F60

Chia-Chung Sun, Feng Long Gu, Di Wu, 2010, J. Comput. Chem..

Metal hydrides as sodium bond acceptors: hydride-sodium bond in the XH ··· NaH (X = HBe, LiBe, NaBe, HMg, LiMg, and NaMg) complexes

Di Wu, Ying Li, Zhiru Li, 2012 .

Do single-electron lithium bonds exist? Prediction and characterization of the H3C...Li-Y (Y=H, F, OH, CN, NC, and CCH) complexes.

Wei Chen, Ying Li, Di Wu, 2006, The Journal of chemical physics.

The evolution of the monoelectron dihydrogen bond H...e...H in the symmetric and asymmetric cluster anions (FH)n{e}(HF)m

Zesheng Li, Di Wu, Zhiru Li, 2003 .

Long Range π-Type Hydrogen Bond in the Dimers (HF) 2 , (H 2 O) 2 , and H 2 O−HF

Zesheng Li, Xuri Huang, F. Tao, 2001 .

Ab Initio Study of the Interaction Hyperpolarizabilities of H-Bond Dimers between Two π-Systems

Di Wu, Zhiru Li, Xiuhua Hao, 2004 .

Royal crown‐shaped electride Li3‐N3‐Be containing two superatoms: New knowledge on aromaticity

Xiao Ying Sun, Zhi Ru Li, Fang Fang Wang, 2006, J. Comput. Chem..

Preparation and electrochemical studies of Li3V2(PO4)3/Cu composite cathode material for lithium ion batteries

Gang Chen, Yingjin Wei, T. Jiang, 2009 .

Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives C60On (n=2, 3)

M. Zerner, Maofa Ge, Ji-Kang Feng, 2000 .

The polar 2e/12c bond in phenalenyl-azaphenalenyl hetero-dimers: Stronger stacking interaction and fascinating interlayer charge transfer.

Hong-liang Xu, Rong-Lin Zhong, Zhiru Li, 2016, The Journal of chemical physics.

Symplectic symmetry of Hubbard model and η pairing

Zhiru Li, Chia-Chung Sun, Bo Li, 1995 .

Shape Effect of Graphene Quantum Dots on Enhancing Second-Order Nonlinear Optical Response and Spin Multiplicity in NH2–GQD–NO2 Systems

Xuri Huang, Zhongjun Zhou, Zhenbo Liu, 2011 .

Exceptionally large second-order nonlinear optical response in donor-graphene nanoribbon-acceptor systems.

Xuri Huang, Fang Ma, Zhongjun Zhou, 2011, Chemistry.

Novel superalkali superhalogen compounds (Li3)+(SH)- (SH=LiF2, BeF3, and BF4) with aromaticity: new electrides and alkalides.

Wei Chen, Fangfang Wang, Di Wu, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Small Janus dimer as electric field manipulated molecular clam switch and electric information storage unit

Zhongjun Zhou, Weiming Sun, F. Gu, 2019, International Journal of Quantum Chemistry.

Evolution of excess electron binding motifs under both internal‐push (from exo C–F bonds) and external‐push (from endo C–F bonds) electron effects in endohedral metallofullerenes with endo C–F bonds

Jiuhui Liu, Yin‐Feng Wang, Zhiru Li, 2012 .

RgBF2(+) complexes (Rg = Ar, Kr, and Xe): the cations with large stabilities.

Di Wu, Dan Li, Zhiru Li, 2011, The Journal of chemical physics.

Density functional study of structures and interaction hyperpolarizabilities of NH3–HCl–(H2O)n (n=0–4) clusters

F. Tao, Di Wu, Ying Li, 2003 .

Effects of the nanowire length on large second-order nonlinear optical responses: a theoretical investigation of the thinnest doped beryllium nanowires with IR and UV working wavebands.

Weiming Sun, Ying Li, Zhiru Li, 2021, Dalton transactions.

An ab Initio Prediction of the Extraordinary Static First Hyperpolarizability for the Electron-Solvated Cluster (FH)2{e}(HF)

Di Wu, Ying Li, Zhiru Li, 2004 .

Ab initio SCF calculations of Ti8C12(H2O)8 and Ti8C12(C2H4)4.: An investigation on reactions of titanium–carbon cluster

Xuri Huang, Maofa Ge, W. Tian, 1998 .

Unusual halogen-bonded complex FBrδ+⋯Brδ+F and hydrogen-bonded complex FBrδ+⋯Hδ+F formed by interactions between two positively charged atoms of different polar molecules

Zhong-yuan Lu, Fangfang Wang, Di Wu, 2007 .

Distinctive Characteristics of Al7Li: A Superatom Counterpart of Group IVA Elements.

Di Wu, Hui-Min He, Ying Li, 2020, Inorganic chemistry.

What is the role of the complexant in the large first hyperpolarizability of sodide systems Li(NH3)(n)Na (n = 1-4)?

Feng Long Gu, Bing-Qiang Wang, Di Wu, 2006, The journal of physical chemistry. B.

Inverse sodium hydride: density functional theory study of the large nonlinear optical properties.

Wei Chen, Di Wu, Ying Li, 2005, The journal of physical chemistry. A.

Substituted graphene nano-flakes: Defective structure and large nonlinear optical property

Fang Ma, Zhongjun Zhou, Zhiru Li, 2011 .

Proton transfer of NH3-HCl catalyzed by only one molecule.

Wei Chen, Di Wu, Ying Li, 2005, The journal of physical chemistry. A.

Proton Transfer of NH3—HCl Catalyzed by Only One Molecule

Wei Chen, Di Wu, Ying Li, 2005 .

Compounds of superatom clusters: preferred structures and significant nonlinear optical properties of the BLi6-X (X = F, LiF2, BeF3, BF4) motifs.

Di Wu, Ying Li, Zhiru Li, 2008, Inorganic chemistry.

Honeycomb Borophene Fragment Stabilized in Polyanionic Sandwich Lithium Salt: A New Type of Two-Dimensional Material with Superconductivity

Liujiang Zhou, Guangtao Yu, Wei Chen, 2020 .

A Systematic Study of Structures, Stability, and Electronic Properties of Alloy Clusters Alben (N = 1–12): Comparison with Pure Beryllium Clusters

Weiming Sun, Jing-yao Liu, Di Wu, 2020, Polyhedron.

Characteristics of antiaromatic ring pi multi-hydrogen bonds in (H2O)n-C4H4 (n = 1, 2) complexes.

Ying-Qi Jing, Di Wu, Ying Li, 2006, The journal of physical chemistry. A.

Quantum chemical calculations on buckminsterfullerene and related structures. II. The electronic structure and spectra of some Cn and CnCa2+ cages

M. Zerner, Jun Li, Zhiru Li, 1991 .

Theoretical study of a novel organic electride with large nonlinear optical responses

Xuri Huang, Zhongjun Zhou, Zhiru Li, 2020 .

A dependence on the petal number of the static and dynamic first hyperpolarizability for electride molecules: many-petal-shaped Li-doped cyclic polyamines.

Xuri Huang, Zong‐Jun Li, Fang Ma, 2009, The journal of physical chemistry. A.

Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@C20Hn–C20Hn@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study

Ruiqi Zhao, J. Hou, Zhixiong Yang, 2017, Journal of Molecular Modeling.

Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH3O with NO2

Z. Su, Rongshun Wang, Haoling Sun, 2005 .

On the Possibility of Using the Jellium Model as a Guide To Design Bimetallic Superalkali Cations.

Weiming Sun, Di Wu, Ying Li, 2019, Chemistry.

Insight into structural and π–magnesium bonding characteristics of the X2Mg⋯Y (X = H, F; Y = C2H2, C2H4 and C6H6) complexes

Di Wu, Ying Li, Zhiru Li, 2016 .

Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH_3-HF

Man Zhang, Yi-Hong Ding, Bing-Qiang Wang, 2004, J. Comput. Methods Sci. Eng..

Modulated Nonlinear Optical Responses and Charge Transfer Transition in Endohedral Fullerene Dimers Na@C60C60@F with n-Fold Covalent Bond (n = 1, 2, 5, and 6) and Long Range Ion Bond

Fang Ma, Zhongjun Zhou, Di Wu, 2010 .

Does Alkaline-Earth-Metal-Based Superalkali Exist?

Di Wu, Ying Li, Zhiru Li, 2016, The journal of physical chemistry. A.

Trivalent acid radical-centered YLi4(+) (Y = PO4, AsO4, VO4) cations: new polynuclear species designed to enrich the superalkali family.

Weiming Sun, Di Wu, Ying Li, 2014, Dalton transactions.

Li3-O-Li3 molecule: a metal-nonmetal-metal sandwichlike compound with a distending electron cloud.

Wei Chen, Di Wu, Ying Li, 2005, The Journal of chemical physics.