Shiling Sun

发表

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.

An accurate density functional theory calculation for electronic excitation energies: the least-squares support vector machine.

Shiling Sun, Hongzhi Li, Ting Gao, 2009, 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.

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 .

Suitable helical cavity, suitable alkali metal, larger first hyperpolarizability

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

Theoretical investigation on two-dimensional molecule-based second-order nonlinear optical materials of the disubstituted o-carborane derivatives

Z. Su, Guochun Yang, Shiling Sun, 2012 .

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

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

DFT study on the second‐order nonlinear optical property of 12‐vertex close‐carborane derivatives

Z. Su, Y. Qiu, Shiling Sun, 2011 .

Enhanced quantum efficiency of cationic iridium(III) complexes with carbazole moiety as a steric hindrance unit

P. Li, Z. Su, Shiling Sun, 2012 .

Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics.

Nana Ma, Wen-yong Wang, Y. Qiu, 2014, Physical chemistry chemical physics : PCCP.

Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes

Nana Ma, Wen-yong Wang, Y. Qiu, 2013, Journal of Molecular Modeling.

THEORETICAL STUDY ON THE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF C,B-SUBSTITUTED CARBORANE CONJUGATED DERIVATIVES

Z. Su, Guochun Yang, Shiling Sun, 2012 .

The influence of M…M attraction on nonlinear optical properties of (XMPH3)2 (X = F, Cl; and M = Au, Ag and Cu): A theoretical study

Z. Su, Rongshun Wang, Guochun Yang, 2009 .

DFT study on second-order nonlinear optical properties of a series of mono Schiff-base M(II) (M = Ni, Pd, Pt) complexes

Z. Su, Y. Qiu, Shiling Sun, 2006 .

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.

“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.

Impact of Redox Stimuli on Ferrocene–Buckybowl Complexes: Switchable Optoelectronic and Nonlinear Optical Properties

Nana Ma, Wen-yong Wang, Y. Qiu, 2014 .

Redox-switching second-order nonlinear optical responses of N^N^N ruthenium complexes

Guochun Yang, Y. Qiu, Shiling Sun, 2012 .

Redox-switchable second-order nonlinear optical responses of TEMPO-dithiolate ligand and (tempodt)M complexes (M = Pt, Pd)

Y. Qiu, Shiling Sun, Chun-Guan Liu, 2010 .

Theoretical study on second‐order nonlinear optical properties of spin crossover Fe(III) phenolate‐pyridyl Schiff base complexes

Z. Su, Y. Qiu, Shiling Sun, 2009 .

Structures and properties of metal-free and magnesium tetrathieno[2,3-b]porphyrazine investigated using density functional theory

Q. Fu, Y. Qiu, Shiling Sun, 2010 .

Quantum chemistry studies on the Ru-M interactions and the 31P NMR in [Ru(CO)3(Ph2Ppy)2(MCl2)] (M = Zn, Cd, Hg)

Z. Su, Guochun Yang, Xuan Xu, 2006 .

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

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

Third-order nonlinear optical properties of molecules containing aromatic diimides: effects of the aromatic core size and a redox-switchable modification.

Nana Ma, Y. Qiu, Shiling Sun, 2013, Journal of molecular graphics & modelling.

Computational study on second-order nonlinear optical (NLO) properties of a novel class of two-dimensional Λ- and W-shaped sandwich metallocarborane-containing chromophores

Guochun Yang, Nana Ma, Y. Qiu, 2011 .

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.

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

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

Theoretical investigation of structures, electronic spectra and nonlinear optical properties of gold-pentacene (Au2C22H14) complexes

Z. Su, Guochun Yang, Y. Qiu, 2009 .

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

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

Enhancement of second-order nonlinear optical response in boron nitride nanocone: Li-doped effect.

Nana Ma, Wen-yong Wang, Y. Qiu, 2014, Journal of molecular graphics & modelling.

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

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

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.

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

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

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.

DFT study on second-order nonlinear optical properties of Pt(II) complexes with different chromophores

Z. Su, Y. Qiu, Shiling Sun, 2009 .

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 .

THEORETICAL INVESTIGATION ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES AND REDOX-SWITCHING OF PHENYL NITRONYL-NITROXIDE RADICAL DERIVATIVES

Guochun Yang, Nana Ma, Y. Qiu, 2012 .

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

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

Quantum chemical study on first hyperpolarizabilities of mono- and bimetal Pt(II) diimine complexes

Nana Ma, Y. Qiu, Shiling Sun, 2012 .

DFT STUDY ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF THE DERIVATIVES OF DISUBSTITUTED SEVEN-VERTEX COBALTACARBORANE METALLOCENYL

Z. Su, Y. Qiu, Shiling Sun, 2010 .

DFT study on second-order nonlinear optical properties of the derivatives of 7-vertex cobalt–carborane metallocenyl

Z. Su, Rongshun Wang, Y. Qiu, 2008 .

Computational study: how redox affect the nonlinear optical properties of donor substituted heteroleptic bis-tridentate Ru(II) complexes?

Hai-Ming Xie, Xiao-Juan Li, Nana Ma, 2012, Journal of molecular graphics & modelling.

The origin of the unusual broad and intense visible absorption of tetrathiafulvalene-annulated zinc porphyrazine: a density functional theory study.

Likai Yan, Hai-Bin Li, Shiling Sun, 2012, Journal of molecular graphics & modelling.

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 .

Modulation of the second-order nonlinear optical properties of the two-dimensional pincer Ru(II) complexes: substituent effect and proton abstraction switch.

Peng-jun Liu, Nana Ma, Y. Qiu, 2012, The journal of physical chemistry. A.

Structures and redox-switchable second-order nonlinear optics properties of N-legged piano stool shaped 12-vertex rhenacarborane half-sandwich complexes

Nana Ma, Y. Qiu, Shiling Sun, 2013 .

Theoretical investigation on structures, electronic spectra and nonlinear optical properties of gold compounds [X-“Au(PMe3)”2]

Z. Su, Nana Ma, Y. Qiu, 2010 .

Theoretical study on the relationship between spin multiplicity effects and nonlinear optical properties of the pyrrole radical (C4H4N.).

Z. Su, Y. Qiu, Shiling Sun, 2008, The journal of physical chemistry. A.

DFT Studies on second-order nonlinear optical properties of mono (salicylaldiminato) Nickel(II) polyenyl Schiff base metal complexes

Z. Su, Guochun Yang, Y. Qiu, 2007 .

Structure and second-order NLO property of the molecules bridged through n-vertex bis-substituted carborane (n=5, 6, 7)

Z. Su, Y. Qiu, Shiling Sun, 2007 .

Large Nonlinear Optical Responses of Dimers Bearing a Donor and Acceptor: Long, Intradimer Multicenter Bonding

Li Wang, Wen-yong Wang, Y. Qiu, 2014 .

Quantum chemical study of redox-switchable second-order nonlinear optical responses of D-π-A system BNbpy and metal Pt(II) chelate complex.

Yong-Qing Qiu, Nana Ma, Y. Qiu, 2011, The journal of physical chemistry. A.

Strategy for enhancing second-order nonlinear optical properties of the Pt(II) dithienylethene complexes: substituent effect, π-conjugated influence, and photoisomerization switch.

Nana Ma, Wen-yong Wang, Y. Qiu, 2013, The journal of physical chemistry. A.

Effects of the substituting groups and proton abstraction on the nonlinear optical properties of heteroleptic bis-tridentate Ru(II) complexes

Guochun Yang, Nana Ma, Y. Qiu, 2011 .

Second-order nonlinear optical responses switching of N∧N∧N ruthenium carboxylate complexes with proton-electron transfer

Guochun Yang, Y. Qiu, Shiling Sun, 2012 .

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

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

Density Functional Theory Investigation on the Second‐Order Nonlinear Optical Properties of Chlorobenzyl‐o‐Carborane Derivatives

Z. Su, Guochun Yang, Shiling Sun, 2012 .

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.

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 .

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.

Quantum chemical studies on tuning the second-order nonlinear optical molecular switching of triarylborane derivatives

Q. Fu, Nana Ma, Y. Qiu, 2012 .

Theoretical investigations on electronic spectra and the redox-switchable second-order nonlinear optical responses of rhodium(I)-9,10-phenanthrenediimine complexes.

Xiao-Juan Li, Nana Ma, Y. Qiu, 2012, Journal of molecular graphics & modelling.

Computational Study on Second-Order Nonlinear Response of a Series of Two-Dimensional Carbazole-Cored Chromophores

Z. Su, Guochun Yang, Y. Qiu, 2008 .

Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells

Yun Geng, Zhong-Min Su, Z. Su, 2012 .

THEORETICAL INVESTIGATION ON PHOTOISOMERIZATION SWITCHABLE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF Λ-SHAPED DIARYLETHENE DERIVATIVES

Hai-Ming Xie, Nana Ma, Y. Qiu, 2013 .

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

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

Theoretical study on stability and nonlinear optical properties of tetrahydropyrrole diradical and its isoelectronic systems in different electronic states

Z. Su, Y. Qiu, Shiling Sun, 2011 .

Theoretical study on photophysical properties of Pt(II) triarylborons with a 2,2-bpy core derivatives.

Z. Su, Guochun Yang, Shiling Sun, 2013, Journal of molecular graphics & modelling.

A novel route for designing C 60 derivatives with large first hyperpolarizability: Cage-opened cases

Z. Su, Liang Zhao, Min Zhang, 2011 .

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

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

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..

Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach.

Hui Li, Ying-Hua Lu, Ting Gao, 2009, Physical chemistry chemical physics : PCCP.

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 .

Theoretical investigation on redox‐switchable second‐order nonlinear optical responses of push–pull Cp*CoEt2C2B4H3‐expanded (metallo)porphyrins

Zhongmin Su, Chunguang Liu, Nana Ma, 2012, J. Comput. Chem..

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

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

Theoretical study on the second-order nonlinear optical properties of gold (III) alkyl complexes

Liang Zhao, Z. Su, Guochun Yang, 2009 .

Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells

Z. Su, Y. Geng, Hai-Bin Li, 2012 .

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

Z. Su, Rong-Lin Zhong, Shiling Sun, 2014, Dalton transactions.