Xuri Huang

发表

Direct dynamic study on the hydrogen abstraction reaction C2(3Πu)+H2→C2H+H

X. Zhang, Y. Ding, Zesheng Li, 2000 .

Molecular dynamics simulations of the thermal stability of tteRBP and ecRBP

Xuri Huang, Xian-li Feng, Xi Zhao, 2013, Journal of biomolecular structure & dynamics.

Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses

Yossa Dwi Hartono, Xuri Huang, Y. D. Hartono, 2011, Journal of molecular modeling.

Theoretical Study on the Structures and Stability of SiC3P Isomers

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2004 .

Theoretical study on structures and stability of Si2CP isomers.

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2005 .

Modeling of passive alkaline membrane direct methanol fuel cell

Xuri Huang, K. Jiao, Hao Deng, 2015 .

Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods

Xuri Huang, W. Feng, Huiling Liu, 2017, Theoretical Chemistry Accounts.

Accurate potential energy surfaces for the first two lowest electronic states of the Li (2p) + H2 reaction

Xuri Huang, Dequan Wang, L. Fu, 2018, RSC advances.

An Effective Approach to Achieve a Spin Gapless Semiconductor–Half‐Metal–Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via π–π Interactions

Wei Chen, Xuri Huang, Chia-Chung Sun, 2013 .

Transient analysis of passive direct methanol fuel cells with different operation and design parameters

Xuri Huang, K. Jiao, Hao Deng, 2015 .

A three-dimensional multi-phase numerical model of DMFC utilizing Eulerian-Eulerian model

Xuri Huang, Guobin Zhang, K. Jiao, 2018 .

Insight into the impact of environments on structure of chimera C3 of human β-defensins 2 and 3 from molecular dynamics simulations

Xuri Huang, Xi Zhao, Hui Yu, 2015, Journal of biomolecular structure & dynamics.

Optimally enhanced optical emission in laser-induced air plasma by femtosecond double-pulse

Xuri Huang, Tingfeng Wang, D. Ding, 2013 .

INTERACTIONS BETWEEN HUMAN SLINGSHOT PHOSPHATASE 2 AND PHOSPHO-COFILIN: A MOLECULAR DYNAMICS STUDY

Xuri Huang, Chia-Chung Sun, Xi Zhao, 2009 .

On geminals and symplectic bases in quantum chemistry

Zesheng Li, Xuri Huang, Chia-Chung Sun, 1997 .

Evaporation- and surface-induced morphology of symmetric diblock copolymer thin films: a multibody dissipative particle dynamics study

Xuri Huang, Chia-Chung Sun, Yan-Chun Li, 2011 .

Mechanistic studies on the pH-controllable interconversion between hydrogen and formic acid in water: DFT insights

Xuri Huang, Huiling Liu, Dandan Zhang, 2015 .

Effect of electrode variable contact angle on the performance and transport characteristics of passive direct methanol fuel cells

Xuri Huang, K. Jiao, Hao Deng, 2015 .

Atomic radical–molecule reaction N (4S) + NO2 (2A1): Mechanistic study

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2009 .

Direct dynamics study of hydrogen abstraction using density functional theory: CF3CHFCF3+O(3P)→CF3CFCF3+OH reaction

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2003 .

Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3+OH→CF3CFCF3+H2O

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Direct ab initio dynamics study of the reaction of C2(A3Πu) with CH4

Xuri Huang, Chia-Chung Sun, X. Zhang, 2012 .

Direct ab initio dynamics study of rate constants and kinetic isotope effects for C2(A3Π u ) + CH3OH reaction

Xuri Huang, Chia-Chung Sun, X. Zhang, 2012 .

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

Xuri Huang, Di Wu, Ying Li, 2010 .

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

Xuri Huang, Zhongjun Zhou, Guangtao Yu, 2014 .

Constructing a mixed π-conjugated bridge: a simple and effective approach to realize a large first hyperpolarizability in carbon nanotube-based systems

Xuri Huang, Hui Zhang, Guangtao Yu, 2013 .

Releasing of the chromophore from the drug delivery protein C-1027: a molecular dynamics simulations study.

Xuri Huang, Xi Zhao, Hui Yu, 2010, Journal of structural biology.

Molecular dynamics simulations investigation of neocarzinostatin chromophore-releasing pathways from the holo-NCS protein.

Xuri Huang, Chia-Chung Sun, Xi Zhao, 2010, Journal of structural biology.

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OH

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Reactive scattering for H+ + H2: non-Born-Oppenheimer classical investigation

Xuri Huang, R. Jaquet, Jian-Yu Wang, 2013 .

Iron‐Catalyzed N‐Alkylation of Secondary Amines with Alcohols Using Borrowing Hydrogen Strategy

Xuri Huang, Huiling Liu, Ruxin Qu, 2021 .

Theoretical study on the mechanism of C2Cl3 + NO2 reaction

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2009 .

Theoretical study on the singlet potential energy surface of CHOP system

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Theoretical study on the ion–molecule reaction of NH+ with CH2O

Xuri Huang, Zhongjun Zhou, Huiling Liu, 2012 .

Aromatic Residues Regulating Electron Relay Ability of S-Containing Amino Acids by Formations of S∴π Multicenter Three-Electron Bonds in Proteins

Xuri Huang, Zidong Wei, Jilai Li, 2012 .

Effect of sample position on collinear femtosecond double-pulse laser-induced breakdown spectroscopy of silicon in air

Xuri Huang, D. Ding, Anmin Chen, 2014 .

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.

Comparative insight into electronic properties and reactivities toward C-H bond activation by iron(IV)-nitrido, iron(IV)-oxo, and iron(IV)-sulfido complexes: a theoretical investigation.

Xuri Huang, Huiling Liu, Hao Tang, 2013, Inorganic chemistry.

MOLECULAR DYNAMICS AND FREE ENERGY ANALYSES OF ERK2–PYRAZOLYLPYRROLE INHIBITORS INTERACTIONS: INSIGHT INTO STRUCTURE-BASED LIGAND DESIGN

Xuri Huang, Chia-Chung Sun, Xi Zhao, 2009 .

Methanol dissociation and oxidation on single Fe atom supported on graphitic carbon nitride

Xuri Huang, W. Feng, Huiling Liu, 2019, Applied Organometallic Chemistry.

Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study

Xuri Huang, Yuanping Yi, Zeyi Tu, 2015 .

Molecular dynamics simulation study of the vanillate transport channel of Opdk.

Xuri Huang, Xi Zhao, Hui Yu, 2012, Archives of biochemistry and biophysics.

The binding process of BmKTX and BmKTX-D33H toward to Kv1.3 channel: a molecular dynamics simulation study

Xuri Huang, Xi Zhao, Hui Yu, 2020, Journal of biomolecular structure & dynamics.

Theoretical insights into the reaction mechanism and solvation effect of conjugate addition of dimethyl propanedioate to 1-nitroprop-1-ene catalyzed by cinchona alkaloids

Xuri Huang, Huiling Liu, Y. Liu, 2015, Structural Chemistry.

Theoretical study on mechanism of cinchona alkaloids catalyzed asymmetric conjugate addition of dimethyl malonate to β-nitrostyrene

Xuri Huang, Huiling Liu, Haiyang Jiang, 2014 .

Theoretical investigation on mechanism of asymmetric Michael addition of trans-1-nitro-2-phenylethylene to 2-methylpropionaldehyde catalyzed by a Cinchona alkaloid-derived primary amine

M. Zhang, Xuri Huang, Huiling Liu, 2014, Structural Chemistry.

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 .

Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction of C2H5F with O (3P)

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Structures and nonlinear optical properties of lithium-adsorbed polycyclic π-conjugated pentacene systems

Xuri Huang, Guangtao Yu, Wei Chen, 2015, Chemical Research in Chinese Universities.

Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2011, Journal of molecular modeling.

Introducing the triangular BN nanodot or its cooperation with the edge-modification via the electron-donating/withdrawing group to achieve the large first hyperpolarizability in a carbon nanotube system.

Xuri Huang, Guangtao Yu, Wei Chen, 2017, Physical chemistry chemical physics : PCCP.

Molecular simulations study of novel 1,4‐dihydropyridines derivatives with a high selectivity for Cav3.1 calcium channel

Xuri Huang, X. Liu, Xi Zhao, 2015, Protein science : a publication of the Protein Society.

Investigations of Takeout proteins’ ligand binding and release mechanism using molecular dynamics simulation

Xuri Huang, X. Liu, Xian-li Feng, 2017, Journal of biomolecular structure & dynamics.

Bonding the superalkali M 3 O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B 40 nanocage

Xuri Huang, Guangtao Yu, Wei Chen, 2017 .

Deposition and properties of B-N codoped p-type ZnO thin films by RF magnetron sputtering

Xuri Huang, B. Yao, Tianye Yang, 2010 .

Highly Active, Nonprecious Electrocatalyst Comprising Borophene Subunits for the Hydrogen Evolution Reaction.

Xuri Huang, De-jun Wang, P. Zhu, 2017, Journal of the American Chemical Society.

Computational study on C1- versus C3-regioselectivity in Pd(II)-catalyzed olefination/dearomatization of 2-naphthyl ureas

Xuri Huang, Huiling Liu, Qifeng Wang, 2019, Molecular Catalysis.

Mechanism for the formation of benzene in the Titan’s atmosphere: A theoretical study on the mechanism of C4H2++C2H4 reaction

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2012 .

Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex

Xuri Huang, Xiaoli Sun, Jilai Li, 2016 .

3D hierarchical flower-like TiO2 nanostructure: morphology control and its photocatalytic property

Xuri Huang, Wei Zhou, H. Fu, 2011 .

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

Xuri Huang, Fang Ma, Guangtao Yu, 2014 .

Constructing (super)alkali-boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M3O-BC59 (M = Li, Na and K) and K@n-BC59 (n = 5 and 6).

Xuri Huang, Guangtao Yu, Wei Chen, 2014, Physical chemistry chemical physics : PCCP.

Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + H2

Xuri Huang, Dequan Wang, Jing Cao, 2022, BioMed research international.

Accurate potential surfaces for the ground state of H+C2 reaction

Xuri Huang, Zexing Qu, L. Fu, 2017 .

Theoretical study for ozonolysis of 1,3-butadiene

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2010 .

Global accurate diabatic potential surfaces for the reaction H + Li2

Xuri Huang, N. Gao, Dequan Wang, 2020, RSC advances.

Theoretical study on the ion–molecule reaction of HCN+ with NH3

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2009 .

Theoretical investigation on potential energy surface of CSiNP molecule

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2006 .

Theoretical studies on structures and stabilities of C4H2+ isomers

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2013, Chemical Research in Chinese Universities.

Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory

Xuri Huang, Chia-Chung Sun, Yu-Hong Yang, 2009 .

Diatomic radical-molecule reactions CN + HONO: Mechanistic study

Xuri Huang, Chia-Chung Sun, Caiyun Geng, 2008 .

Theoretical insights and design of intriguing nonlinear optical species involving the excess electron

Xuri Huang, Guangtao Yu, Wei Chen, 2015 .

Proximal environment controlling the reactivity between inorganic sulfide and heme-peptide model

Xuri Huang, Xiaoli Sun, Liping Wang, 2016 .

Theoretical study of the hydrogen abstraction reactions for CH3R + Cl → CH2R + HCl (R = Cl and Br)

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Direct ab initio dynamics studies on hydrogen-abstraction reactions of 1,1,1-trifluoroethane with hydroxyl radical

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Direct ab initio dynamics and theoretical rate constants studies for hydrogen-abstraction reactions of chlorine atoms with dibromomethane and tribromomethane

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Theoretical study on the mechanism of the NCO + CH3 reaction

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2010 .

(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O)

Xuri Huang, Guangtao Yu, Wei Chen, 2013, Journal of Molecular Modeling.

Theoretical study on the structures and stability of Si2PS isomers

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2009 .

Reactive scattering for H− + HD and D− + HD: classical trajectory investigation

Xuri Huang, R. Jaquet, Deguo Wang, 2015 .

Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH3)3+H→Ge(CH3)3+H2

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Theoretical study on the potential energy surface of SiC2O

Xuri Huang, Chia-Chung Sun, Huiling Liu, 2007 .

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.

Transient analysis of passive vapor-feed DMFC fed with neat methanol

Xuri Huang, K. Jiao, Xu Xie, 2017 .

Accurate potential surfaces for the first three lowest states of reaction O(3P) + C2(a3Πu)→CO(X1Σ) + C(1D)

Xuri Huang, Dequan Wang, L. Fu, 2019, Chemical Physics.

Si2CS: A new sulfur-containing molecule with singlet cyclic ground state

Xuri Huang, Chia-Chung Sun, Zhongjun Zhou, 2008 .

Conformational transition pathway in the allosteric process of calcium‐induced recoverin: Molecular dynamics simulations

Chia-Chung Sun, Yuxiang Bu, Xu-Ri Huang, 2009, J. Comput. Chem..

Direct ab initio study on the rate constants of radical C2(A3Πu) + C3H8 reaction

Xuri Huang, Chia-Chung Sun, Jilai Li, 2013, Journal of Molecular Modeling.

Direct ab initio dynamics study of the reaction of C2(A3Πu) radical with C2H6

Xuri Huang, Chia-Chung Sun, Jilai Li, 2011 .

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.

Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO

Xuri Huang, Chia-Chung Sun, Xiumei Pan, 2009 .

Theoretical study on structures and stability of PC2S isomers

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2006 .

Theoretical study on structures and stability of C4P isomers.

Yi‐hong Ding, Xuri Huang, Chia-Chung Sun, 2006, The journal of physical chemistry. A.

A theoretical study on the potential energy surface of the NCS+NO2 reaction

Xuri Huang, Chia-Chung Sun, Shaowen Zhang, 2004 .

Hydrogen generation from alcohols (α-hydroxy carboxylic acids) and alcohol–ammonia coupling in aqueous media catalysed by water-soluble bipyridine-Cp*Ir (Rh or Os) catalyst: a computational mechanism insight

Xuri Huang, Huiling Liu, Dandan Zhang, 2015 .

Structure advantage and peroxidase activity enhancement of deuterohemin-peptide–inorganic hybrid flowers

Xuri Huang, Zhi Wang, Liping Wang, 2016 .

DFT study on the iridium-catalyzed multi-alkylation of alcohol with ammonia

Xuri Huang, Huiling Liu, Dandan Zhang, 2016 .

Mechanistic study on the Cp*iridium-catalyzed N-alkylation of amines with alcohols

Xuri Huang, Huiling Liu, Dandan Zhang, 2015 .

Iron-catalyzed olefin synthesis by direct coupling of alkenes with alcohols: A DFT investigation

Xuri Huang, W. Feng, Huiling Liu, 2018, Computational and Theoretical Chemistry.

Theoretical investigation on the mechanism of ferrocenecarboxaldehyde-catalyzed direct β-alkylation of 1-phenylethanol with benzyl alcohol

Xuri Huang, Rui Wang, W. Feng, 2016 .

Theoretical elucidation of the rhodium‐catalyzed [4 + 2] annulation reactions

Chia-Chung Sun, Zhuo Li, Hui-Ling Liu, 2008, J. Comput. Chem..

A computational mechanistic study of pH-dependent alcohol dehydrogenation catalyzed by a novel [C,N] or [C,C] cyclometalated Cp*Ir complex in aqueous solution

Xuri Huang, Huiling Liu, Dandan Zhang, 2014 .

Theoretical investigation on the mechanism of FeCl3-catalysed cross-coupling reaction of alcohols with alkenes

Xuri Huang, Huiling Liu, Hao Tang, 2014 .

Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene

Xuri Huang, W. Feng, Zhongjun Zhou, 2019, Theoretical Chemistry Accounts.

A theoretical study on the clusters Irn with n = 4, 6, 8, 10

Zesheng Li, Xuri Huang, Jianhui Feng, 1997 .

Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems.

Wei Chen, Xingang Zhao, Xuri Huang, 2014, Physical chemistry chemical physics : PCCP.

Reaction of CO2 with Atomic Transition Metal M+/0/- Ions: A Theoretical Study.

Xuri Huang, Xiaoli Sun, Yunhai Sun, 2018, The journal of physical chemistry. A.

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation.

Xuri Huang, Guangtao Yu, Wei Chen, 2018, Physical chemistry chemical physics : PCCP.

Structures and stabilities of HPS2 isomers

Zesheng Li, Xuri Huang, H. Fu, 2002 .

Doping the alkali atom: an effective strategy to improve the electronic and nonlinear optical properties of the inorganic Al12N12 nanocage.

Xuri Huang, Guangtao Yu, Wei Chen, 2014, Inorganic chemistry.

Alkali metal atom‐aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)

Chia-Chung Sun, Xu-Ri Huang, Wei Chen, 2011, 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 .

Activity adaptability of a DhHP-6 peroxidase-mimic in wide pH and temperature ranges and solvent media

Xuri Huang, Zhi Wang, Zhengqiang Li, 2020 .

Diatomic radical-molecule reactions HCCN ( 3A′′)+ O 2 ($^{\sf 3}{\sf \sum}_{\sf g}^{\sf -}$): mechanistic study

Xuri Huang, Caiyun Geng, Jin-Hui Zhan, 2008 .

F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes?

Xuri Huang, Caiyun Geng, Jilai Li, 2006 .

Methanol activation catalyzed by Pt7, Pt3Cu4, and Cu7 clusters: A density functional theory investigation

Xuri Huang, W. Feng, Huiling Liu, 2018 .

Dissociation and oxidation mechanism of methanol on Al12N12 cage: a DFT study

Xuri Huang, W. Feng, Huiling Liu, 2018, Theoretical Chemistry Accounts.

Theoretical study on the [Si, C, N, O] potential energy surface

Chia-Chung Sun, Xu-Ri Huang, Yi-Hong Ding, 2006, J. Comput. Chem..

Computational study on structures, isomerization, and dissociation of [Si,N,C,S]+ isomers

Zesheng Li, Xuri Huang, H. Fu, 2002 .

Computational study on structures, isomerization and dissociation of [Si, N, C, O]+ isomers

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Atomic radical—molecule reactions F + CH3C≡CH: mechanistic study

Xuri Huang, Caiyun Geng, Jilai Li, 2007 .

Conformational changes in MetNI: steered molecular dynamic studies of the methionine ABC transporter with and without substrates

Xuri Huang, Xi Zhao, Song Wang, 2015 .

Molecular charge transfer via π–π interaction: an effective approach to realize the half-metallicity and spin-gapless-semiconductor in zigzag graphene nanoribbon

Xuri Huang, Yuanhui Sun, Guangtao Yu, 2015 .

Role of each residue in catalysis in the active site of pyrimidine nucleoside phosphorylase from Bacillus subtilis: a hybrid QM/MM study.

Xuri Huang, Xue Gao, Chia-Chung Sun, 2006, Journal of structural biology.

Theoretical study on reaction mechanism of the HCCCO radical with oxygen

Zesheng Li, Xuri Huang, Yan-bo Sun, 2004 .

Calculations of the rate constants for the hydrogen abstraction reactions C2H3 + CH4-->C2H4 + CH3 and C2H3 + C2H6-->C2H4 + C2H5.

Zesheng Li, Xuri Huang, Jing-yao Liu, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Radical reaction HCNO + 3NH: a mechanistic study

Xuri Huang, Huiling Liu, Yan-bo Sun, 2009 .

Theoretical study of photodissociation dynamics on the lowest-lying Rydberg state of ketene.

Xuri Huang, Yang Liu, Chia-Chung Sun, 2006, The Journal of chemical physics.

Theoretical study of the Si2NO potential energy surface

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2007 .

Structure and Stability of Isomers of the Promising Interstellar Molecule PC3O

Xuri Huang, Guangtao Yu, Huiling Liu, 2006 .

Structure and Stability of Interstellar Molecule C3S

Zesheng Li, Xuri Huang, H. Fu, 2010 .

A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radical

Xuri Huang, Yang Liu, Chia-Chung Sun, 2007 .

Ab initio study on structures and energetics of C3N+ isomers

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

Theoretical studies on the structures and isomerization of C3N

Yi‐hong Ding, Xuri Huang, Ji-Kang Feng, 1998 .

CCNN: The last kinetically stable isomer of cyanogen

Y. Ding, Zesheng Li, Xuri Huang, 2000 .

Theoretical mechanistic study on the ion–molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction

Xuri Huang, Guangtao Yu, Caiyun Geng, 2005 .

Theoretical revisit on potential energy surface of [C3H6N]+

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Reaction mechanism of CHCl− + CSO: A theoretical study

Xuri Huang, Zhongjun Zhou, Huiling Liu, 2010 .

Reactive scattering for D− + D2 (v = 0−1, j = 0−8): quantum and classical trajectory investigation

Xuri Huang, R. Jaquet, Deguo Wang, 2014 .

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 .

Accurate potential energy surfaces for the excited state of CF2 molecule

Xuri Huang, N. Gao, Dequan Wang, 2020 .

A barrier-free molecular radical-molecule reaction: $${^{3}C_{2} (a^{3}\Pi) {+} O_{2} (X^{3} \Sigma)}$$

Xuri Huang, Huiling Liu, Caiyun Geng, 2007 .

Theoretical study on stability and properties of NC2O isomers.

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2005, The journal of physical chemistry. A.

SiCNN—A New Stable Isomer with Si≡C Triple Bonding

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Theoretical study on structures and stability of SiCP2 isomers

Xuri Huang, Guangtao Yu, Huiling Liu, 2008 .

Theoretical study on the potential energy surface of NC3P isomers

Yi‐hong Ding, Xuri Huang, Huiling Liu, 2007 .

Theoretical study on the potential energy surface of NC3P isomers

Yi‐hong Ding, Xuri Huang, Huiling Liu, 2007 .

C4N: The first CnN radical with stable cyclic isomers

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Theoretical Mechanistic Study on the Ion−Molecule Reactions of CCN+/CNC+with H2S

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Theoretical Study on Triplet Potential Energy Surface of the CH(2Π) + NO2Reaction

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Theoretical investigation on the reaction of HS+ with CH3NH2

Xuri Huang, Huiling Liu, Hao Tang, 2013, Chemical Papers.

Theoretical Study on Structures and Stability of NC3S Isomers

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2004 .

Bonding and correlation analysis of various Si2CO isomers on the potential energy surface

Xuri Huang, Zhongjun Zhou, Guangtao Yu, 2009 .

OH + HONO reaction: A theoretical study

Xuri Huang, Caiyun Geng, Jilai Li, 2007 .

Cl + HONO reaction: Are the hydrogen abstraction and addition direct/indirect processes?

Xuri Huang, Caiyun Geng, Jilai Li, 2007 .

A barrier-free atom–molecule reaction: F + HONO

Xuri Huang, Caiyun Geng, Jilai Li, 2006 .

Dual‐level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical

Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun, 2003, J. Comput. Chem..

Immobilization of Lactobacillus rhamnosus in mesoporous silica-based material: An efficiency continuous cell-recycle fermentation system for lactic acid production.

Xuri Huang, Yanchun Tao, Zhi Wang, 2016, Journal of bioscience and bioengineering.

Successive hydrogenation starting from the edge(s): an effective approach to fine-tune the electronic and magnetic behaviors of SiC nanoribbons

Xuri Huang, Guangtao Yu, Wei Chen, 2012 .

Computer simulation study on the compatibility of poly(ethylene oxide)/poly(methyl methacrylate) blends

Xuri Huang, Zhong-yuan Lu, D. Mu, 2008 .

POSITIONING OF Ftz–F1 DOMAIN AFFECTS ON THE ACTIVITY OF HUMAN LRH-1: MOLECULAR DYNAMICS STUDY ON HUMAN LRH-1-DNA COMPLEXES

Xuri Huang, Xi Zhao, Hui Yu, 2012 .

A molecular dynamics analysis of the GCC-box binding domain in ethylene-responsive element binding factors.

Xuri Huang, Xi Zhao, Chia-Chung Sun, 2006, Journal of structural biology.

Molecular dynamics analysis of the engrailed homeodomain-DNA recognition.

Xuri Huang, Xi Zhao, Chia-Chung Sun, 2006, Journal of structural biology.

Recent Advances in Iron-Catalyzed C-H Bond Activation Reactions

Xuri Huang, Xiaoli Sun, Jilai Li, 2012 .

The adsorption of poly (vinyl alcohol) on the hydroxylated β-cristobalite

Xuri Huang, D. Mu, Chia-Chung Sun, 2008 .

THE PARAMETER-DEPENDENT FERMION STATES FOR MOLECULES WITH SYMPLECTIC SYMMETRY

Xuri Huang, Hui Zhang, Chia-Chung Sun, 2006 .

Transition metal hydrides MH+/0/− (M = Sc−Zn): Benchmark study and periodic trends

Xuri Huang, Xiaoli Sun, Yu Cai, 2018, Computational and Theoretical Chemistry.

First principles investigation on the stability, magnetic and electronic properties of the fully and partially hydrogenated BN nanoribbons in different conformers

Xuri Huang, Zhiming Shi, Xingang Zhao, 2013 .

The effects of the formation of Stone-Wales defects on the electronic and magnetic properties of silicon carbide nanoribbons: a first-principles investigation.

Wei Chen, Xuri Huang, Zhiming Shi, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

Molecular charge transfer by adsorbing TCNQ/TTF molecules via π-π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

Xuri Huang, Yuanhui Sun, Hui Zhang, 2015, Physical chemistry chemical physics : PCCP.

Dihalogen edge-modification: an effective approach to realize the half-metallicity and metallicity in zigzag silicon carbon nanoribbons

Xuri Huang, Hui Zhang, Guangtao Yu, 2014 .

The donor/acceptor edge-modification: an effective strategy to modulate the electronic and magnetic behaviors of zigzag silicon carbon nanoribbons.

Wei Chen, Xuri Huang, Guangtao Yu, 2013, Physical chemistry chemical physics : PCCP.

Covalent surface modification with electron-donating/accepting π-conjugated chains to effectively tune the electronic and magnetic properties of zigzag SiC nanoribbons

Xuri Huang, Hui Li, Guangtao Yu, 2017 .

Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

Xuri Huang, Hui Li, Guangtao Yu, 2017, Physical chemistry chemical physics : PCCP.

Adsorbing a PVDF polymer via noncovalent interactions to effectively tune the electronic and magnetic properties of zigzag SiC nanoribbons.

Xuri Huang, Yuanhui Sun, Hui Li, 2015, Physical chemistry chemical physics : PCCP.

The effects of biological environments on the electron-relay functionality of tryptophan residues in proteins.

Xuri Huang, Zidong Wei, Jilai Li, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Substitutional doping of BN nanotube by transition metal: A density functional theory simulation

Xuri Huang, Lei Jiang, W. Tian, 2011 .

Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers

Xuri Huang, Wensheng Yan, Guangtao Yu, 2018, Nature Communications.

Adsorption of hydrogen on novel Pt-doped BN nanotube : A density functional theory study

Xuri Huang, Lei Jiang, W. Tian, 2009 .

Simulating the antimicrobial mechanism of human β-defensin-3 with coarse-grained molecular dynamics

Xuri Huang, Xi Zhao, Hui Yu, 2015, Journal of biomolecular structure & dynamics.

Theoretical study on PCCCP and its isomers

Yi‐hong Ding, Xuri Huang, Huiling Liu, 2006 .

Mechanism insights of ethane C-H bond activations by bare [Fe(III)═O]+: explicit electronic structure analysis.

Xuri Huang, Xiaoli Sun, Jilai Li, 2012, The journal of physical chemistry. A.

Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study

Xuri Huang, W. Feng, Huiling Liu, 2020, Frontiers in Chemistry.

Theoretical study on structures and stability of triplet SiC3O isomers

Xuri Huang, Guangtao Yu, Chia-Chung Sun, 2007 .

Theoretical study on structures and stability of SiC3S isomers

Xuri Huang, Guangtao Yu, Huiling Liu, 2007, The journal of physical chemistry. A.

Theoretical study on structures and stability of HC2P isomers

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Applying surface strain and coupling with pure or N/B-doped graphene to successfully achieve high HER catalytic activity in 2D layered SnP3-based nanomaterials: a first-principles investigation

Xuri Huang, Guangtao Yu, Wei Chen, 2020 .

Curing theory of Af- Ag type free radical polymerization (III)

Zesheng Li, Xuri Huang, Zhongyuan Lü, 2000 .

Curing theory of A f -A g type free radical polymerization (II)

Zesheng Li, Xuri Huang, Zhong-yuan Lu, 1999 .

Curing theory of A f -A g type free radical polymerization (I)──Distribution function and its invariant property

Zesheng Li, Xuri Huang, Zhong-yuan Lu, 1998 .

Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the southern house mosquito

Xuri Huang, E. Borowiak‐Palen, Xian-li Feng, 2013, Journal of biomolecular structure & dynamics.

MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM

Xuri Huang, E. Borowiak‐Palen, Xian-li Feng, 2012 .

MOLECULAR DYNAMICS STUDY OF THE TRANSCRIPTIONAL RECOGNITION MECHANISM OF HEME ACTIVATE PROTEIN (HAP)

Xuri Huang, Xi Zhao, Chia-Chung Sun, 2009 .

Theoretical investigation on the interaction of subnano platinum clusters with graphene using DFT methods

Xuri Huang, W. Feng, Qi Qi, 2015 .

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide

Ze-Sheng Li, Chia-Chung Sun, Xu-Ri Huang, 2001, J. Comput. Chem..

Unique Electronic Structure in a Porous Ga-In Bimetallic Oxide Nano-Photocatalyst with Atomically Thin Pore Walls.

Xuri Huang, T. Xie, Yuanhui Sun, 2016, Angewandte Chemie.

Theoretical investigation on the high HER catalytic activity of 2D layered GeP3 nanomaterials and its further enhancement by applying the surface strain or coupling with graphene

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Applied Surface Science.

Effect of substitution and cooperativity on the Cl–F blue shift in single-electron halogen-bonded H3C ··· ClF complex

Xuri Huang, Zhongjun Zhou, Huiling Liu, 2010 .

The structures, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanene nanoribbons: A first-principles investigation

Xuri Huang, Hui Zhang, Hui Li, 2017 .

The catalytic activity of Pt6M (M = Pt, Ru, Sn) cluster for methanol partial oxidation

Xuri Huang, Huiling Liu, Yanyang Chen, 2015 .

The crucial role of strained ring in enhancing the hydrogen evolution catalytic activity for the 2D carbon allotropes: a high-throughput first-principles investigation

Xuri Huang, Guangtao Yu, Wei Chen, 2019, 2D Materials.

Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

Xuri Huang, Huiling Liu, Ruxin Qu, 2021, RSC advances.

Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M2X3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations

Xuri Huang, Lei Hu, 2017 .

Theoretical design of a series of 2D TM-C3N4 and TM-C3N4@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction.

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Physical chemistry chemical physics : PCCP.

Theoretical insights into the effective hydrogen evolution on Cu3P and its evident improvement by surface-doped Ni atoms.

Xuri Huang, Hui Li, Guangtao Yu, 2018, Physical chemistry chemical physics : PCCP.

A theoretical study of the reaction mechanism and rate constant of C4H ($$ {{\tilde{\text{X}}}}^{2} {\varSigma^{ + }} $$X~2Σ+) + C2H6

Xuri Huang, R. Huo, Xiang Zhang, 2018, Theoretical Chemistry Accounts.

Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction.

Xuri Huang, Jilai Li, R. Huo, 2011, Journal of Physical Chemistry A.

Theoretical Study on Structures and Stability of C4P Isomers

Yi‐hong Ding, Xuri Huang, Guangtao Yu, 2005 .

A barrier-free atomic radical-molecule reaction: N (2D) NO2 (2A1) mechanistic study

Xuri Huang, Huiling Liu, M. Zuo, 2008 .

A theoretical study of the reaction of N(4S) with nitrogen dioxide on the N2O2 potential energy surface

Xuri Huang, Huiling Liu, M. Zuo, 2012, Russian Journal of Physical Chemistry A.

AB INITIO INVESTIGATIONS OF THE RADICAL–RADICAL REACTION: N (4S) + NCO (X2Π)

Xuri Huang, Huiling Liu, M. Zuo, 2009 .

Theoretical explorations on the armchair BN nanotube with defects

Xuri Huang, Lei Jiang, W. Tian, 2009 .

Catalytic activity of Ru‐N 4 doped vacancy fullerenes (Ru‐N 4 ‐C 54 and Ru‐N 4 ‐C 64 ) for oxygen reduction and CO oxidation: A density functional theory investigation

Xuri Huang, Huiling Liu, Yaxuan Cheng, 2022, Applied Organometallic Chemistry.

Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers

Xuri Huang, Guangtao Yu, Wei Chen, 2013 .

Theoretical study on the potential energy surface of the Si2PO system

Xuri Huang, Zhongjun Zhou, Qingzhong Li, 2011 .

Theoretical study of the [Si, C, P, O] potential energy surface

Xuri Huang, Guangtao Yu, Zhuo-Huan Li, 2007 .

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 .

Ab initio study on Mo2C8 cluster

Xuri Huang, Maofa Ge, Cheng-Jun Yang, 1997 .

Second harmonic generation property of monolayer TMDCs and its potential application in producing terahertz radiation.

Xuri Huang, Dongshan Wei, Lei Hu, 2017, The Journal of chemical physics.

Analysis of an alternative to the H-atom abstraction mechanism in methane C-H bond activation by nonheme iron(IV)-oxo oxidants.

Xuri Huang, Huiling Liu, Hao Tang, 2013, Dalton transactions.

The effect of the axial ligand on distinct reaction tunneling for methane hydroxylation by nonheme iron(IV)-oxo complexes.

Xuri Huang, Huiling Liu, Hao Tang, 2012, Physical chemistry chemical physics : PCCP.

Comparison of the FeO2+ and FeS2+ complexes in the cyanide and isocyanide ligand environment for methane hydroxylation

Hao Tang, Yu-Hong Yang, Ying Zhao, 2012, J. Comput. Chem..

Mechanism of benzene hydroxylation by high-valent bare Fe(IV)=O2+: explicit electronic structure analysis.

Xuri Huang, Jilai Li, Xiang Zhang, 2012, Physical chemistry chemical physics : PCCP.

Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl3 on the BN monolayer/nanoribbons

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Theoretical Chemistry Accounts.

Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

Xuri Huang, B. Yakobson, Zhiming Shi, 2016 .

Molecular dynamics simulations investigate the mechanism of Psalmotoxin 1 regulating gating process of an acid-sensing ion channel 1a at pH 5.5

Xuri Huang, Xi Zhao, Hui Yu, 2018, Journal of biomolecular structure & dynamics.

Comparative Study of Substitutional N and Substitutional P in Diamond

Xuri Huang, T. Cui, N. Gao, 2019, Chinese Physics Letters.

Host-Guest Interaction Creates Hydrogen-Evolution Electrocatalytic Active Sites in 3d Transition Metal-Intercalated Titanates.

Xuri Huang, Guodong Li, Guangtao Yu, 2018, ACS applied materials & interfaces.

Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systems.

Xuri Huang, Guangtao Yu, Wei Chen, 2019, Physical chemistry chemical physics : PCCP.

Elongation of plasma channel generated by temporally shaped femtosecond laser pulse

Xuri Huang, Anmin Chen, M. Jin, 2017 .

The theoretical chemical calculations clarify the mechanism of beta-alkylation of 1-phenylethanol with benzyl alcohol catalyzed by iron(ii) acetylacetonate methods

Xuri Huang, W. Feng, Huiling Liu, 2018, RSC advances.

Theoretical study and rate constant calculation for the F + CHFO reaction

Zesheng Li, Xuri Huang, Jing-yao Liu, 2003 .

Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F → HCl + CFO

Zesheng Li, Xuri Huang, Jing-yao Liu, 2002 .

Calculated properties of cationic phosphorus clusters P2n+1+ with n = 3, 4, 5, and 6

Xuri Huang, P. Otto, F. Gu, 1998 .

Layer-independent and layer-dependent nonlinear optical properties of two-dimensional GaX (X = S, Se, Te) nanosheets.

Xuri Huang, Dongshan Wei, Lei Hu, 2017, Physical chemistry chemical physics : PCCP.

Structures and Stability of HNS2 Isomers

Zesheng Li, Xuri Huang, H. Fu, 2010 .

Theoretical study on the reaction of PH+ with H2O

Xuri Huang, Huiling Liu, Hao Tang, 2011 .

An theoretical investigation of reaction site of 2,4′,6-trifluorobenzophenone, 2,4′,6-trifluorophenylsulfone with hydroquinone

Xuri Huang, Huiling Liu, Dandan Zhang, 2015 .

An analytical model for alkaline membrane direct methanol fuel cell

Xuri Huang, K. Jiao, Hao Deng, 2014 .

Adsorbing the magnetic superhalogen MnCl3 to realize intriguing half-metallic and spin-gapless-semiconducting behavior in zigzag or armchair SiC nanoribbon

Xuri Huang, Hui Li, Guangtao Yu, 2018, RSC advances.

Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation.

Xuri Huang, Yuanhui Sun, Guangtao Yu, 2016, Physical chemistry chemical physics : PCCP.

Introducing the Triangular Defect to Effectively Engineer the Wide Band Gap of Boron Nitride Nanoribbons with Zigzag and Even Armchair Edges

Xuri Huang, Hui Zhang, Guangtao Yu, 2014 .

Metal-ionic-conductor potassium ferrite nanocrystals with intrinsic superhydrophilic surfaces for electrocatalytic water splitting at ultrahigh current densities

Hongming Yuan, S. Feng, Xuri Huang, 2021 .

Radical–radical reactions NCO (X2∏) + Cl (2Pu): Mechanistic study

Xuri Huang, Huiling Liu, Dequan Wang, 2009 .

A Barrier-Free Atomic Radical-Molecule Reaction: F + Propene.

Xuri Huang, Caiyun Geng, Jilai Li, 2006, Journal of chemical theory and computation.

Embedding tetrahedral 3d transition metal TM4 clusters into the cavity of two-dimensional graphdiyne to construct highly efficient and nonprecious electrocatalysts for hydrogen evolution reaction.

Xuri Huang, Guangtao Yu, Wei Chen, 2020, Physical chemistry chemical physics : PCCP.

A theoretical study on the structures and electronic and magnetic properties of new boron nitride composite nanosystems by depositing superhalogen Al13 on the surface of nanosheets/nanoribbons.

Xuri Huang, Guangtao Yu, Wei Chen, 2018, Physical chemistry chemical physics : PCCP.

Direct ab Initio Dynamics Calculations of the Reaction Rates for the Hydrogen Abstraction OH + HBr → H2O + Br

Xu-Ri Huang, Jing-yao Liu, Zesheng Li, 2001 .

A first-principles investigation on the effect of the divacancy defect on the band structures of boron nitride (BN) nanoribbons

Xuri Huang, Hui Zhang, Guangtao Yu, 2015 .

A theoretical study on the potential energy surface of the NCO+NO2 reaction

Xuri Huang, Shaowen Zhang, Zhi-gang Wei, 2004 .

A theoretical study on the potential energy surface of the 3C2+NO2 reaction

Xuri Huang, Jing-yao Liu, Zhi-gang Wei, 2004 .

Theoretical studies on the adsorption of small molecules on Pt-doped BN nanotubes

Xuri Huang, W. Tian, Qingfang Dong, 2010 .

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.

Structural model of substitutional sulfur in diamond

Xuri Huang, Bingbing Liu, T. Cui, 2019, Chinese Physics B.

Molecular dynamics simulations investigate the pathway of substrate entry active site of rhomboid protease

Xuri Huang, Xi Zhao, Hui Yu, 2018, Journal of biomolecular structure & dynamics.

Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers

Chenghui Zhang, Ting Wang, Wei Chen, 2018, Nature Communications.

Density Functional Theory and ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of Chlorine Atoms with CHCl3-nFn(n= 0, 1, and 2) and CH2Cl2

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick aM 2 X 3 ( M 1⁄4 Ga , In ; X 1⁄4 S , Se ) : role of spontaneous electric dipole orientations †

Xuri Huang, Lei Hu, 2017 .

An accurate ground state potential surface for the scattering reaction F− + F2(v,j) → F2(v′,j′) + F−

Xuri Huang, L. Fu, Jian-Yu Wang, 2019, RSC advances.

Three-dimensional modeling of squamous cell carcinoma antigen 2 and its interactions with serine protease

Xuri Huang, Xi Zhao, Xue Gao, 2004 .

Investigation of binding modes of spider toxin–human voltage-gated sodium channel subtybe 1.7

Xuri Huang, Xi Zhao, Hui Yu, 2020, Journal of biomolecular structure & dynamics.

Ion-molecule reaction mechanism of SF+ + PSCl3

Xuri Huang, Huiling Liu, Dequan Wang, 2009 .

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation.

Xuri Huang, Guangtao Yu, Wei Chen, 2018, Physical chemistry chemical physics : PCCP.

Theoretical insights into the effective hydrogen evolution on Cu3P and its evident improvement by surface-doped Ni atoms.

Xuri Huang, Hui Li, Guangtao Yu, 2018, Physical chemistry chemical physics : PCCP.

3D hierarchical flower-like TiO2 nanostructure: morphology control and its photocatalytic property

Xuri Huang, H. Fu, K. Pan, 2011 .

Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction.

Xuri Huang, Jilai Li, R. Huo, 2011, The journal of physical chemistry. A.

Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4−n (n = 1–4)

Ze-Sheng Li, Jing-Fa Xiao, Chia-Chung Sun, 2002, J. Comput. Chem..

Curing theory of A f -A g type free radical polymerization (II): Characterization of network structural parameters

Zesheng Li, Xuri Huang, Zhong-yuan Lu, 1999 .

Tree-gel and loop-gel conversions in nonlinear polymerization

Zesheng Li, Xuri Huang, A. Tang, 1998 .

Reaction of CO2 with Atomic Transition Metal M+/0/- Ions: A Theoretical Study.

Xuri Huang, Xiaoli Sun, Yunhai Sun, 2018, The journal of physical chemistry. A.

Analysis of an alternative to the H-atom abstraction mechanism in methane C-H bond activation by nonheme iron(IV)-oxo oxidants.

Xuri Huang, Huiling Liu, Hao Tang, 2013, Dalton transactions.

Persistence of atomic spectral line on laser-induced Cu plasma with spatial confinement

Ying Wang, Anmin Chen, Mingxing Jin, 2016 .

Designing of the white-light emission from a single-polymer system: Quantum theoretical study

Xuri Huang, Chan Yao, Bo Hu, 2011 .