Hong-liang Xu

发表

Excess-electron-induced C–C bond formation in transformation of carbon dioxide

Fang Ma, T. Miao, Zhongjun Zhou, 2016 .

A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC(71)BM interface: theoretical study and characterization.

Z. Su, Hong-liang Xu, Shuang-Bao Li, 2014, Physical chemistry chemical physics : PCCP.

Theoretical investigation on the 2e/12c bond and second hyperpolarizability of azaphenalenyl radical dimers: strength and effect of dimerization.

Liang Zhao, Z. Su, Hong-liang Xu, 2013, The Journal of chemical physics.

The excess electron in a boron nitride nanotube: pyramidal NBO charge distribution and remarkable first hyperpolarizability.

Z. Su, Hong-liang Xu, Y. Qiu, 2012, Chemistry.

Interior surface (confinement effect) and exterior (odd-even effect) of Fe-BNNTs (n, 0) for CO oxidation: A computational view

Ting Yang, Z. Su, Hong-liang Xu, 2021 .

One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?

Z. Su, Hong-liang Xu, Shiling Sun, 2015, Journal of Molecular Modeling.

Li doped effect of through novel noncovalent charge transfer on nonlinear optical properties

Z. Su, Hong-liang Xu, Shiling Sun, 2014 .

NICS values scan in three-dimensional space of the hoop-shaped π-conjugated molecules [6]8cyclacene and [16]trannulene

Z. Su, Hong-liang Xu, Qing Li, 2018 .

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 .

Suitable helical cavity, suitable alkali metal, larger first hyperpolarizability

Z. Su, Hong-liang Xu, Shiling Sun, 2014 .

Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

Z. Su, Hong-liang Xu, Shiling Sun, 2012, Journal of Molecular Modeling.

The V-shaped polar molecules encapsulated into Cs (10528)-C72: stability and nonlinear optical response.

Z. Su, Xiumei Pan, Hong-liang Xu, 2014, Dalton transactions.

Endohedral metallofullerene Sc3NC@C84: a theoretical prediction.

Z. Su, Hong-liang Xu, Donglai Wang, 2012, Physical chemistry chemical physics : PCCP.

“Dancing inside the ball”: the structures and nonlinear optical properties of three Sc2S@C3v(8)-C82 isomers

Z. Su, Hong-liang Xu, Shiling Sun, 2015, Journal of Molecular Modeling.

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 .

The complexant shape effect on first (hyper)polarizability of alkalides Li+(NH2CH3)4M− (M = Li, Na, and K)

Hong-liang Xu, Guangtao Yu, Wei Chen, 2011 .

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 .

A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift

Fang Ma, Hong-liang Xu, Dongsheng Bai, 2014, Journal of Molecular Modeling.

Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches

Z. Su, Hong-liang Xu, S. Muhammad, 2019, Journal of Molecular Modeling.

Novel Trumpet-Shaped Conjugation Bridge (Carbon Nanocone) for Nonlinear Optical Materials

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2011 .

The interaction between Boron-carbon-nitride heteronanotubes and lithium atoms: Role of composition proportion

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2016 .

The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties

Z. Su, Hong-liang Xu, Feng-Wei Gao, 2016, Journal of Molecular Modeling.

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.

Synergize curvature and confinement effects for Fe-, Co-, Ni- N2 sites on graphene nanobuds towards eNRR

Hong-liang Xu, Zhongmin Lang, Xing Han, 2022, Molecular Catalysis.

The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study

Z. Su, Hong-liang Xu, Feng-Yi Zhang, 2020 .

Influence of spiral framework on nonlinear optical materials.

Z. Su, Hong-liang Xu, Shiling Sun, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Probing the Structure-Property Relationships of Na+···Cl-@C50N5H5 under the External Electric Field.

Hong-liang Xu, Zhongmin Su, Di Kang, 2022, Inorganic chemistry.

The encapsulated lithium effect of Li@C60Cl8 remarkably enhances the static first hyperpolarizability

Z. Su, Xiumei Pan, Hong-liang Xu, 2013 .

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.

Alkali Metals-Substituted Adamantanes Lead to Visible Light Absorption: Large First Hyperpolarizability

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2014 .

A theoretical study on CO2 inserting into CH bond

Fang Ma, T. Miao, Zhongjun Zhou, 2016 .

Pyramid-Like Au2-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property

Hong-liang Xu, Zhongnin Su, Feng-Yi Zhang, 2022, The Journal of Physical Chemistry C.

Quantum chemical study of benzimidazole derivatives to tune the second-order nonlinear optical molecular switching by proton abstraction.

M. Nadeem, Hong-liang Xu, Zhongmin Su, 2010, Physical chemistry chemical physics : PCCP.

The effect of boron nitride nanotubes size on the HArF interaction by NBO and AIM analysis

Z. Su, Hong-liang Xu, Liang Zhao, 2014 .

Constructing Stable π-Dimers: Two Parallel Pancake π-π Bonds.

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2018, Chemistry.

Superatoms-Induced Effects of Phenalenyl π-Dimer on NICS and NLO Properties: Not Always Enhancement

Z. Su, Hong-liang Xu, Feng-Yi Zhang, 2017 .

Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N)

Liang Zhao, Z. Su, Hong-liang Xu, 2015, Journal of Molecular Modeling.

Isomeric thiophene-fused benzocarborane molecules--different lithium doping effect on the nonlinear optical property.

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2014, Dalton transactions.

Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3σg and 2σu

Min Zhang, Min Zhang, Z. Su, 2015, Chemical Science.

After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF

Min Zhang, Zhongmin Su, Shiling Sun, 2013, J. Comput. Chem..

Lithiation and Li-Doped Effects of [5]Cyclacene on the Static First Hyperpolarizability

Fang Ma, Hong-liang Xu, F. Gu, 2009 .

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.

The Change of Hydrogen Position on π-conjugated Bridge to Affect NLO Property of D(-NH2)-π(DHTPs)-A(-NO2) System

Hong-liang Xu, Shuang Wang, Zhongnin Su, 2022, Computational and Theoretical Chemistry.

Modulating the charge transfer of D-S-A molecules: structures and NLO properties.

Z. Su, Hong-liang Xu, Shiling Sun, 2015, The journal of physical chemistry. A.

The stability and nonlinear optical properties: Encapsulation of an excess electron compound LiCN⋯Li within boron nitride nanotubes

Z. Su, Hong-liang Xu, S. Muhammad, 2012 .

Helical Carbon Segment in Carbon–Boron–Nitride Heteronanotubes: Structure and Nonlinear Optical Properties

Z. Su, Hong-liang Xu, Y. Qiu, 2014 .

BN Segment Doped Effect on the First Hyperpolarizibility of Heteronanotubes: Focused on an Effective Connecting Pattern

Z. Su, Hong-liang Xu, Y. Qiu, 2013 .

Reply to “Comment on ‘How the Number and Location of Lithium Atoms Affect the First Hyperpolarizability of Graphene’”

Z. Su, Hong-liang Xu, Yang-Yang Hu, 2013 .

Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2012, Journal of Molecular Modeling.

The substitution effect of heterocyclic rings to tune the optical and nonlinear optical properties of hybrid chalcones: A comparative study.

J. Iqbal, A. Al‐Sehemi, Hong-liang Xu, 2018, Journal of molecular graphics & modelling.

The symmetric and asymmetric thiophene-fused benzocarborane: structures and first hyperpolarizabilities

Z. Su, Hong-liang Xu, Shiling Sun, 2013, Journal of Molecular Modeling.

Synthesis, characterization, photophysics and electrochemistry of hexanuclear silver(I) alkynyl phosphine complexes

Vonika Ka-Man Au, Hong-liang Xu, V. Yam, 2016 .

External Electric Field—Phenyl interaction boosts hydrosilylation of substituted alkynes to α‐vinylsilane

Z. Su, Hong-liang Xu, Ming-Xia Zhang, 2020 .

Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations

J. Iqbal, Hong-liang Xu, M. Khalid, 2021 .

N-(O-methoxyphenyl)aza-15-crown-5-ether derivatives: Highly efficient and wide range nonlinear optical response based cation recognition

Z. Su, Hong-liang Xu, Ali Muhammad Arif, 2020 .

The effect of ring sizes and alkali metal cations on interaction energy, charge transfer and nonlinear optical properties of crown ether derivatives

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2015 .

N-Methylbenzoaza-18-crown-6-ether derivatives as efficient alkali metal cations sensors: the dipole moment and first hyperpolarizability

Z. Su, Hong-liang Xu, Liang Zhao, 2014 .

Transition metals doped fullerenes: structures – NLO property relationships

Z. Su, Hong-liang Xu, Shuo Liu, 2018, Molecular Physics.

External electric field: a new catalytic strategy for the anti-Markovnikov hydrohydrazination of parent hydrazine

Ziyan Zhou, Shuping Zhuo, Hong-liang Xu, 2021, RSC advances.

Tuning the inter-molecular charge transfer, second-order nonlinear optical and absorption spectra properties of a π-dimer under an external electric field.

Z. Su, Hong-liang Xu, Feng-Wei Gao, 2017, Physical chemistry chemical physics : PCCP.

The regulation of hydroboration of olefins by oriented external electric field

Z. Su, Hong-liang Xu, Feng-Yi Zhang, 2018 .

A greener catalyst for hydroboration of imines—external electric field modify the reaction mechanism

Hong-Liang Xu, Ming-Xia Zhang, Hong-liang Xu, 2019, J. Comput. Chem..

Alkali-metal-controlled changes of stability and NLO properties in ideal unscrewing process of double helix

Z. Su, Hong-liang Xu, Feng-Yi Zhang, 2020 .

Intra- and Intermolecular Charge Transfer in a Novel Dimer: Cooperatively Enhancing Second-Order Optical Nonlinearity

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2017 .

The second-order nonlinear optical property of hydrazones-based photochromic complexes: A DFT study

Z. Su, Hong-liang Xu, Y. Qiu, 2020 .

Tuning the NLO response of bis-cyclometalated iridium(iii) complexes by modifying ligands: experimental and structural DFT analysis

Z. Su, Hong-liang Xu, M. Akhtar, 2021 .

Connecting effect on the first hyperpolarizability of armchair carbon-boron-nitride heteronanotubes: pattern versus proportion.

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2016, Physical chemistry chemical physics : PCCP.

Role of Excess Electrons in Nonlinear Optical Response.

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

Probe the accumulation modes of the Au–C22H14 dimer on the structure and NLO properties

Z. Su, Hong-liang Xu, Liang Zhao, 2014 .

A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach.

Y. Shigeta, M. Nakano, Hong-liang Xu, 2013, Dalton transactions.

Quantum chemical design of nonlinear optical materials by sp2-hybridized carbon nanomaterials: issues and opportunities

Ahmad Irfan, Abdullah G. Al-Sehemi, Shabbir Muhammad, 2013 .

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.

Quantum chemical investigation on the structure and first hyperpolarizability for N‐substituted [n]cyclacene

Z. Su, Likai Yan, Hong-liang Xu, 2012 .

An effective method for accurate prediction of the first hyperpolarizability of alkalides

Hui Li, Hong-Zhi Li, Ting Gao, 2012, J. Comput. Chem..

Widening or Lengthening? Enhancing the First Hyperpolarizability of Tubiform Multilithium Salts

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2011 .

Three-propeller-blade-shaped electride: remarkable alkali-metal-doped effect on the first hyperpolarizability

Z. Su, Hong-liang Xu, S. Muhammad, 2011 .

Quantum mechanical design and structure of the Li@B10H14 basket with a remarkably enhanced electro-optical response.

Hong-liang Xu, Zhongmin Su, S. Muhammad, 2009, Journal of the American Chemical Society.

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.

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.

Probing the relationship between spin contamination and first hyperpolarizability: Open-shell Möbius anion

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2014 .

Structures and electro-optical properties of Möbius [n]Cyclacenes[13–18]: a theoretical study

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2014, Journal of Molecular Modeling.

Switching of second-order nonlinear response effected by different acceptors: The impacts of environment and frequency dispersion

Hong-liang Xu, Yao Yao, Zhongmin Su, 2021 .

Micro humidity sensors based on ZnO–In2O3 thin films with high performances

Jianxun Zhao, Shang Gao, Hong-liang Xu, 2012 .

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..

Assembly of Sandwich-Like Supermolecules Li Salts CpLi-C60: Structures, Stabilities, and Nonlinear Optical Properties

Z. Su, Hong-liang Xu, Shiling Sun, 2012 .

Probing the chemical functionalization of single-walled carbon nanotubes with multiple carbon ad-dimer defects.

Z. Su, Hong-liang Xu, S. Muhammad, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Searching for Diradicaloid Chromophores with Efficient Singlet Fission: Cyano‐Group Substitution of Difuropyrene Systems

Z. Su, Hong-liang Xu, Y. Kan, 2019, ChemPhotoChem.

Strong Pancake 2e/12c Bond in π-Stacking Phenalenyl Derivatives Avoiding Bond Conversion.

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

Boron/nitrogen substitution of the central carbon atoms of the biphenalenyl diradical π dimer: a novel 2e-12c bond and large NLO responses.

Z. Su, Hong-liang Xu, S. Muhammad, 2011, Chemistry.

First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones.

A. Al‐Sehemi, Hong-liang Xu, A. Irfan, 2017, Journal of molecular graphics & modelling.

Triggered singlet fission via tuning current density vectors (CDV) in the ground-state and excited-state

Z. Su, Hong-liang Xu, Y. Kan, 2020 .

Hydrogen Migration-Triggered Diradicaloid Singlet-Fission Switch.

Z. Su, Hong-liang Xu, Y. Kan, 2020, Journal of the American Chemical Society.

Structure-property relationships of coronene in external electric field

Z. Su, Hong-liang Xu, Qing Li, 2018, Organic Electronics.

Spectroscopic behavior, FMO, NLO and substitution effect of 2-(1H-Benzo[d]imidazole-2-ylthio)-N-o-substituted-acetamides: Experimental and theoretical approach

Z. Su, Hong-liang Xu, Ali Muhammad Arif, 2019 .

How does hybrid bridging core modification enhance the nonlinear optical properties in donor‐π‐acceptor configuration? A case study of dinitrophenol derivatives

Abul Kalam, Ahmad Irfan, Zhongmin Su, 2015, J. Comput. Chem..

Tuning Second-Order Nonlinear Optical Properties of Cross-Linked Carbon Nanotube via External Electric Field

Z. Su, Hong-liang Xu, Fengwei Gao, 2020 .

The attractive isomers of 1,1′-bis(verdazyl)ferrocene diradical on structure-property relationship

Z. Su, Hong-liang Xu, Chang Sun, 2018 .

Capturing a synergistic effect of a conical push and an inward pull in fluoro derivatives of Li@B10H14 basket: toward a higher vertical ionization potential and nonlinear optical response.

Hong-liang Xu, Zhongmin Su, S. Muhammad, 2011, The journal of physical chemistry. A.

How the Number and Location of Lithium Atoms Affect the First Hyperpolarizability of Graphene

Z. Su, Hong-liang Xu, S. Muhammad, 2010 .

Computational Evaluation of FeMo Heteroatom Coeffect Induced High Electroreduction Activity of N2-to-NH3

Feng Zhang, Hong-liang Xu, Zhongling Lang, 2021, Applied Surface Science.

Superatoms (Li3O and BeF3) induce phenalenyl radical π-dimer: fascinating interlayer charge-transfer and large NLO responses.

Liang Zhao, Z. Su, Hong-liang Xu, 2014, Dalton transactions.

Multilithiation Effect on the First Hyperpolarizability of Carbon–Boron–Nitride Heteronanotubes: Activating Segment versus Connecting Pattern

Z. Su, Hong-liang Xu, Y. Qiu, 2014 .

Two-electron/24-center (2e/24c) bonding in novel diradical π-dimers.

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2016, Physical chemistry chemical physics : PCCP.

Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties

Liang Zhao, Z. Su, Hong-liang Xu, 2015, Journal of Molecular Modeling.

An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes

Jianan Wang, Zhongmin Su, Yun Geng, 2013, J. Comput. Chem..

The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2014, Journal of Molecular Modeling.

Boron/nitrogen substituted the staggered hetero-dimers: Fascinating intermolecular charge-transfer and large NLO responses

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2017 .

Metal-free catalysis for the Markovnikov hydrosilylation of styrene

Z. Su, Hong-liang Xu, Rong-Lin Zhong, 2019, New Journal of Chemistry.

Stimulating intra- and intermolecular charge transfer and nonlinear optical response for biphenalenyl biradicaloid dimer under an external electric field.

Z. Su, Hong-liang Xu, S. Muhammad, 2018, Physical chemistry chemical physics : PCCP.

Intra-ring Proton Transfer Effect on the Structure-NLO Property Relationships of Phthalocyanine Derivatives

Hong-liang Xu, Shuang Wang, Yao Yao, 2022, Journal of Molecular Liquids.

The Second-Order NLO and TADF Properties of Donor−Acceptor Dihydropyrene – Cyclophanediene System: the Impact of Molecular Architectures and Polarizable Environment

Hong-liang Xu, Yao Yao, Z. Su, 2021, Journal of Materials Chemistry C.

First principle calculation of nonlinear optical response of (D/L)-Alanine in chiral carbon nanotube

Feng Zhang, Hong-liang Xu, Zhongmin Su, 2021 .

Redox-switchable structures and NLO property: Li2 doped into the cavity of pyridine helix

Z. Su, Hong-liang Xu, Feng-Yi Zhang, 2018, Organic Electronics.

Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation

M. Zhang, Z. Su, Hong-liang Xu, 2014 .

Possible B-C bonding in the hydroboration of benzonitrile by an external electric field.

Hong-liang Xu, Ming-Xia Zhang, 2018, Physical chemistry chemical physics : PCCP.

Ammonia borane in an external electric field: structure, charge transfer, and chemical bonding

Z. Su, Hong-liang Xu, Shiling Sun, 2015 .

Second-order nonlinear optical property of carbon–boron–nitride heterostructure: Vertical carbon-segment into the BN nanosheet

Z. Su, Hong-liang Xu, Hongjin Qu, 2021 .

Ab initio and density functional study on fullerene C44 and its derivatives

Z. Su, Hong-liang Xu, Donglai Wang, 2011 .

Comparative study of the electrostatic potential of perfect and defective single-walled carbon nanotubes

Z. Su, Hong-liang Xu, Yang-Yang Hu, 2011 .