Ying Xue

发表

Role of Water in the Reaction Mechanism and endo/exo Selectivity of 1,3-Dipolar Cycloadditions Elucidated by Quantum Chemistry and Machine Learning.

Sheng-yong Yang, Xin Yang, Jun Zou, 2019, Chemistry.

A periodic density functional theory study of adsorption of CO2 on anorthite (001) surface and effect of water

W. Chu, Ying Xue, Fan Zhang, 2019, Journal of Theoretical and Computational Chemistry.

Mechanism and enantioselectivity of the asymmetric [3+2]-annulation between N-methylindole and enoldiazoacetamide catalyzed by prolinate-coordinated dirhodium: A theoretical study.

Ying Xue, M. Wen, Shihai Li, 2019, Journal of molecular graphics & modelling.

Theoretical elucidation of the metabolic mechanisms of phenothiazine neuroleptic chlorpromazine catalyzed by cytochrome P450 isoenzyme 1A2

Ying Xue, Zhiyu Xue, Yan Zhang, 2016, Theoretical Chemistry Accounts.

Self-assembly of discrete homochiral, helical, hydrogen-bonded nanocages: from vesicles to microspheres and tubules capable of gelating solvents.

Ying Xue, Fan Yang, Liwei Yan, 2010, Chemistry.

Ultrasound-induced switching of sheetlike coordination polymer microparticles to nanofibers capable of gelating solvents.

Yurong Tang, Ying Xue, Shiyong Zhang, 2009, Journal of the American Chemical Society.

Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT

Y. Zhang, Ying Xue, Yongsheng Yang, 2019, Journal of Molecular Modeling.

QM/MM investigation on 1,3-dipolar cycloadditions of the phthalazinium dicyanomethanide with three different dipolarophiles on water and in solution.

Xin Yang, Ying Xue, 2013, Physical chemistry chemical physics : PCCP.

Exploring the Effects of Water on the Mechanism of the Catalyst-Free Reaction between Isatin and 3-Methyl-2-pyrazolin-5-one from the Mixed Implicit/Explicit Multiple Types of Water Clusters.

Ying Xue, Jianming Zhao, Yan Zhang, 2021, The journal of physical chemistry. B.

Computational Mechanism Study on Allylic Oxidation of cis-Internal Alkenes: Insight into the Lewis Acid-Assisted Brønsted Acid (LBA) Catalysis in Heteroene Reactions.

Xin Yang, Ying Xue, Yongsheng Yang, 2018, The Journal of organic chemistry.

Ligand-exchange mechanism: new insight into solid-phase extraction of uranium based on a combined experimental and theoretical study.

Yin Tian, Dongqi Wang, C. Zheng, 2015, Physical chemistry chemical physics : PCCP.

AB INITIO COMPUTATIONAL INVESTIGATIONS ON THE GAS-PHASE HOMODIMERIZATION AND KETO-ENOL TAUTOMERISM OF THE MONOCHALCOGENOCARBOXYLIC ACIDS CH3C(=O)XH (X = S, Se, Te)

Ying Xue, N. Wong, Yi Ren, 2011 .

Theoretical insight into the enhanced CH4 desorption via H2O adsorption on different rank coal surfaces

F. Jing, W. Chu, Ying Xue, 2016 .

The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N-Methyl-2,4-thiazolidinedione with N-Methylisatin from QM/MM Monte Carlo Simulations.

Xin Yang, Ying Xue, Fan Zhang, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Medium effects on the 1,3-dipolar cycloaddition of pyridazinium dicyanomethanide with ethyl vinyl ketone in pure and mixed solvents from QM/MM simulations.

Xin Yang, Ying Xue, 2014, The Journal of organic chemistry.

A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3‐hydroxy‐2‐mercaptopyridine and 2,3‐dihydroxypyridine

Ying Xue, D. Xie, Weizhong Yan, 2004, J. Comput. Chem..

Theoretical studies of force fields and IR spectra of isocytosine

Ying Xue, D. Xie, G. Yan, 1999 .

Mechanistic insight into the optimal recovery efficiency of CBM in sub-bituminous coal through molecular simulation

Ying Xue, Xiao-qiang Liu, Weidong Jiang, 2020 .

Copper(II)-catalyzed dehydrogenative cross-coupling between two azoles.

Ying Xue, Jingbo Lan, J. You, 2012, The Journal of organic chemistry.

Designing high-performance hypergolic propellants based on materials genome

Ying Xue, Ling He, G. Tao, 2020, Science Advances.

Density functional theory studies on conformational stability and vibrational spectra of 2'-deoxyinosine

Ying Xue, Chang Zhang, 2007 .

A theoretical study of UV-Vis spectrum and antioxidant activity of chryso-obtusin

Ying Xue, Xiao-qiang Liu, Song Geng, 2018 .

DFT simulation on H 2 adsorption over Ni-decorated defective h-BN nanosheets

W. Chu, Ying Xue, Wenjing Sun, 2018 .

Comprehensive mechanistic study of ion pair SN2 reactions of lithium isocyanate and methyl halides

Ying Xue, S. Chu, Yingxin Sun, 2006 .

Cooperation between the surface hydroxyl groups of Ru–SiO2@mSiO2 and water for good catalytic performance for hydrogenation of quinoline

Ying Xue, Shanling Wang, Lei Zhang, 2014 .

Molecular simulation of CH 4 , CO 2 , H 2 O and N 2 molecules adsorption on heterogeneous surface models of coal

Xin Yang, Ying Xue, Xiao-qiang Liu, 2016 .

Theoretical calculations of the pKa values of 1-aryl-4-propylpiperazine drugs in aqueous solution

Xin Yang, Ying Xue, Z. Tian, 2014, Chemical Research in Chinese Universities.

Quantum chemical studies on adsorption of CO2 on nitrogen-containing molecular segment models of coal

W. Chu, Ying Xue, Xiao-qiang Liu, 2013 .

Theoretical investigation on the structures and bonding properties of Pd(II), Pt(II) and Ni(II) complexes with tridentate CNC-pincer N-heterocyclic carbene ligands

Xin Yang, Ying Xue, F. He, 2016 .

Stimulation of N−glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair

Ying Xue, Xiao-qiang Liu, Zeqin Chen, 2014, Journal of Molecular Modeling.

Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: a computational study

Xin Yang, Ying Xue, Pan Xu, 2014, Theoretical Chemistry Accounts.

Mechanisms for the decomposition of hydroxyl-radical-induced cytosine hydroperoxides: a computational study

Ying Xue, Zeqin Chen, 2013 .

Role of bifunctional catalyst 2-pyridone in the aminolysis of p-nitrophenyl acetate with n-butylamine: A computational study

Ying Xue, Xiao-qiang Liu, Chan Kyung Kim, 2012 .

Substituent effect on the acid-promoted hydrolysis of 2-aryloxazolin-5-one: normal vs reverse.

Ying Xue, Yi Zeng, G. Yan, 2011, The journal of physical chemistry. A.

Theoretical studies on the gas-phase pyrolysis of 2-trimethylsilylethanol

Ying Xue, Yong Wu, Chan Kyung Kim, 2010 .

Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study

Heping Xie, Z. Hou, Wen Jiang, 2015, Environmental Earth Sciences.

Computational studies on the dimers and the thermal dimerization of norbornadiene

Ying Xue, Chan Kyung Kim, Yong Wu, 2008, J. Comput. Chem..

Mechanistic insight into B(C6F5)3 catalyzed imine reduction with PhSiH3 under stoichiometric water conditions

Ying Xue, W. Nie, Yunqi He, 2021, RSC advances.

Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450

Ying Xue, Zhiyu Xue, Yan Zhang, 2016, Journal of Molecular Modeling.

Viscosity, Conductivity, and Electrochemical Property of Dicyanamide Ionic Liquids

X. Yang, Ying Xue, Ling He, 2018, Front. Chem..

Theoretical Insights into Enantioselective [3 + 2] Cycloaddition between Cinnamaldehyde and Cyclic N-Sulfonyl Trifluoromethylated Ketimine Catalyzed by N-Heterocyclic Carbene.

Ying Xue, Yan Zhang, Jing-Run Shen, 2022, The journal of physical chemistry. A.

Effects of solvents on the DACBO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole “on-water” and in solution from QM/MM MC simulations

Xin Yang, Ying Xue, Jianming Zhao, 2019, RSC advances.

Computational insight into the mechanism and origins of high selectivities in the acylation of polyamines with 5-benzoyl-5-phenyl-1,5-dihydro-4H-pyrazol-4-one.

Ying Xue, Yongsheng Yang, Yan Zhang, 2018, Organic and biomolecular chemistry.

Computational Mechanism Study of Catalyst-Dependent Competitive 1,2-C→C, −O→C, and −N→C Migrations from β-Methylene-β-silyloxy-β-amido-α-diazoacetate: Insight into the Origins of Chemoselectivity

Xin Yang, Ying Xue, Yongsheng Yang, 2016 .

Mechanistic Insight into Hydrogen-Bond-Controlled Crystallinity and Adsorption Property of Covalent Organic Frameworks from Flexible Building Blocks

Yin Tian, Ying Xue, Shoujian Li, 2018 .

Density functional theory studies on molecular structure and IR spectra of 9‐methyladenine: A scaled quantum mechanical force field approach

Ying Xue, D. Xie, G. Yan, 2000 .

Experimental and theoretical investigation on the interaction between palladium nanoparticles and functionalized carbon nanotubes for Heck synthesis

Chengfa Jiang, W. Chu, Ying Xue, 2013 .

A quantitative analysis of intramolecular charge transfer contribution to polarizability responses in donor-π-acceptor molecules

Ying Xue, Liuxia Liu, Qun Zeng, 2011 .

The effects of oxidation and protonation on the N-glycosidic bond stability of 8-oxo-2′-deoxyguanosine: DFT study

Ying Xue, Yan‐Zhen Zheng, G. Yan, 2008 .

Density functional theory investigations on the conformational stability and vibrational spectra of the model compound of vitamin K

Yong Guo, Ying Xue, Xianchun Zhu, 2007 .

A theoretical exploration of the photoinduced reductive repair mechanisms of thymidine glycol

Ying Xue, Jing Tao, Yuan Kang, 2014 .

A two-dimensional Ni(ii) coordination polymer based on a 3,5-bis(1′,2′,4′-triazol-1′-yl)pyridine ligand for water electro-oxidation

W. Shen, Ying Xue, Yaocheng Shi, 2019, Catalysis Science & Technology.

Theoretical study of the acid-promoted hydrolysis of oxazolin-5-one: a microhydration model.

Ying Xue, Yi Zeng, G. Yan, 2008, The journal of physical chemistry. B.

Effects of substituents and solvents on the reactions of iminophosphorane with formaldehyde: Ab initio MO calculation and Monte Carlo simulation

Ying Xue, Chan Kyung Kim, 2003 .

Theoretical Study of the aza-Wittig Reactions of X3PNH (X=H and Cl) with Formaldehyde in Gas Phase and in Solution

Ying Xue, D. Xie, G. Yan, 2002 .

Cu-catalysed direct C-H (hetero)arylation of [1,2,4]triazolo[4,3-a]pyridine to construct deep-blue-emitting luminophores.

Ying Xue, Jingbo Lan, J. You, 2015, Organic & biomolecular chemistry.

Mechanistic insights into L-proline-catalyzed transamidation of carboxamide with benzylamine from density functional theory calculations

Xin Yang, Ying Xue, Linlin Fan, 2014 .

Copper-catalyzed decarboxylative cross-coupling of alkynyl carboxylic acids with aryl halides.

Ying Xue, Dongbing Zhao, J. You, 2010, Chemical communications.

Mechanism and Diastereoselectivity of [3+3] Cycloaddition between Enol Diazoacetate and Azomethine Imine Catalyzed by Dirhodium Tetracarboxylate: A Theoretical Study

Ying Xue, Jianming Zhao, Yongsheng Yang, 2018, European Journal of Organic Chemistry.

Catalyst-Dependent Chemoselectivity in the Dirhodium-Catalyzed Cyclization Reactions Between Enodiazoacetamide and Nitrosoarene: A Theoretical Study

Y. Zhang, Ying Xue, Yongsheng Yang, 2019, Front. Chem..

The mechanism and diastereoselectivity in the formation of trifluoromethyl-containing spiro[pyrrolidin-3,2′-oxindole] by a catalyst-free and mutually activated [3+2]-cycloaddition reaction: a theoretical study

Ying Xue, Yongsheng Yang, Yan Zhang, 2020 .

Insights into C–O insertion in a carbene/alkyne metathesis cascade reaction catalyzed by Rh2(OAc)4: a DFT study

Ying Xue, Yongsheng Yang, Yan Zhang, 2020 .

Sulfur–Nitrogen and Carbon–Nitrogen Bond Formation by Intermolecular Imination and Amidation without Catalyst

Ying Xue, Ling He, Qiu Sun, 2012 .

Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and “on water”: a case study

Xin Yang, Ying Xue, Miao Li, 2017, Theoretical Chemistry Accounts.

Water-assisted enol-to-keto tautomerism of a simple peptide model: A computational investigation

Ying Xue, Qiang-Gen Li, Guosen Yan, 2008 .

Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT

Ying Xue, Yongsheng Yang, Yan Zhang, 2020, Journal of Molecular Modeling.

Ligand-switching and counteranion-induced hierarchical self-assembly of silver-NHC complexes

Ying Xue, Jingbo Lan, J. You, 2012 .

Density functional theory studies on the structures and vibrational spectra of 3,6-dichlorocarbazole and 3,6-dibromocarbazole.

Ying Xue, D. Xie, Haiyan Xiao, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Computational Insight into the Mechanism of Mannich Reaction between Glycinate and Aryl N ‐Diphenylphosphinyl Imine Catalyzed by N‐Quaternized Pyridoxal

Ying Xue, Yongsheng Yang, Yan Zhang, 2020 .

Theoretical study about effects of H2O and Na+ on adsorption of CO2 on kaolinite surfaces

Wen Jiang, Ying Xue, Xiao-qiang Liu, 2016, Chemical Research in Chinese Universities.

Cataluminescence coupled with photo-assisted technology: a highly efficient metal-free gas sensor for carbon monoxide.

Yi Lv, Ying Xue, Hongjie Song, 2019, Analytical chemistry.

Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)

W. Chu, Yong Guo, Ying Xue, 2012 .

QSAR study for cytotoxicity of diterpenoid tanshinones

Ying Xue, Meng-long Li, Yong Guo, 2011, Interdisciplinary Sciences: Computational Life Sciences.

Investigation of oxygen-containing group promotion effect on CO2–coal interaction by density functional theory

Chengfa Jiang, W. Chu, Ying Xue, 2014 .

Adsorption of acetylene on ordered Ni x Ag 1-x /Ni (111) and effect of Ag-dopant: A DFT study

W. Chu, Ying Xue, Jian Zheng, 2018 .

Quantum mechanics study and Monte Carlo simulation on the hydrolytic deamination of 5-methylcytosine glycol.

Ying Xue, Zeqin Chen, Chan Kyung Kim, 2011, Physical chemistry chemical physics : PCCP.

A general acid–general base reaction mechanism for human brain aspartoacylase: A QM/MM study

Ying Xue, Xiao-qiang Liu, Cheng-hua Zhang, 2012 .

QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3

Yong Guo, Ying Xue, Cheng-hua Zhang, 2011 .

Molecular dynamics and density functional theory studies of substrate binding and catalysis of human brain aspartoacylase.

Ying Xue, Ying Xue, Zeqin Chen, 2010, Journal of molecular graphics & modelling.

Theoretical studies on the gas‐phase pyrolysis of 2‐phenoxycarboxylic acids: An ONIOM approach

Ying Xue, Chan Kyung Kim, Chun Ho Kang, 2003, J. Comput. Chem..

Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile

Ying Xue, Yanying Wang, Ze-Rong Li, 2013 .

Theoretical Study on the Pyrolysis of Sulphonyl Oximes in the Gas Phase

Ying Xue, Chan Kyung Kim, Kyung A Lee, 2003 .

Ab initio investigation on the structure and vibrational frequencies of Ne2–OCS trimer

Ying Xue, D. Xie, Weizhong Yan, 2004 .

Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2–14) clusters

Hua Zhu, Yong Guo, Ying Xue, 2006, J. Comput. Chem..

Theoretical study on the aminolysis of ester catalyzed by TBD: Hydrogen bonding or covalent bonding of the catalyst?

Ying Xue, Yong Wu, Chan Kyung Kim, 2010 .

Ab initio studies for the photodissociation mechanism of hydroxyacetone

Yong Wu, Ying Xue, Daiqian Xie, 2003, J. Comput. Chem..

Computational study on the aminolysis of beta-hydroxy-alpha,beta-unsaturated ester via the favorable path including the formation of alpha-oxo ketene intermediate.

Ying Xue, D. Xie, Hui Zhang, 2008, The journal of physical chemistry. A.

Theoretical studies on the chemical decomposition of 5-aza-2′-deoxycytidine: DFT study and Monte Carlo simulation

Jie Ying Gao, Xin Yang, Ying Xue, 2012, Theoretical Chemistry Accounts.

Adsorption of CH4 on nitrogen- and boron-containing carbon models of coal predicted by density-functional theory

W. Chu, Ying Xue, Xiao-qiang Liu, 2013 .

Theoretical Insights into Imidazolidine Oxidation of Imidacloprid by Cytochrome P450 3A4.

Jie Ying Gao, C. Li, Ying Xue, 2018, Journal of molecular graphics & modelling.

Mechanism for the reaction of 2‐naphthol with N‐methyl‐N‐phenyl‐hydrazine suggested by the density functional theory investigations

Wei Chu, Ying Xue, Chan Kyung Kim, 2012, J. Comput. Chem..

Theoretical study on the N-demethylation mechanism of theobromine catalyzed by P450 isoenzyme 1A2.

Ying Xue, Zhiyu Xue, Yan Zhang, 2015, Journal of molecular graphics & modelling.

DFT investigation on the metabolic mechanisms of theophylline by cytochrome P450 monooxygenase.

Ying Xue, Da‐Gang Zhou, Yuan Kang, 2018, Journal of molecular graphics & modelling.

Mechanism for the decomposition of 5-aza-2′-deoxycytidine: a theoretical study using Monte Carlo simulation plus local microhydration model

Jie Ying Gao, Ying Xue, Chan Kyung Kim, 2014, Theoretical Chemistry Accounts.

Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study

F. Jing, W. Chu, Ying Xue, 2017 .

A time-dependent DFT study of the absorption and fluorescence properties of graphene quantum dots.

D. Xiao, Yong Guo, Ying Xue, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Effects of edge oxidation on the stability and half-metallicity of graphene quantum dots.

D. Xiao, Yong Guo, Ying Xue, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tuning hydrogen storage in lithium-functionalized BC2N sheets by doping with boron and carbon.

Ying Xue, Nian-xiang Qiu, Cheng-hua Zhang, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage

Yong Guo, Ying Xue, Z. Tian, 2014 .

A theoretical investigation on the geometry and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman: a model of alpha-tocopherol.

Yong Guo, Ying Xue, D. Xie, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

THE INFLUENCES OF OXIDATION AND CATIONIZATION ON THE N-GLYCOSIDIC BOND STABILITY OF 8-OXO-2′-DEOXYADENOSINE — A THEORETICAL STUDY

Ying Xue, Yan‐Zhen Zheng, G. Yan, 2009 .

Theoretical study on the mechanism of self-cleavage reaction of the glmS ribozyme

Xin Yang, Ying Xue, Z. Tian, 2015, Theoretical Chemistry Accounts.

Computational studies of the structure and vibrational spectra of hexafluorodisilane

Xuejun Xu, Ying Xue, D. Xie, 1999 .

Insight into the Mechanism and Regioselectivity of Pd(OAc)2-Catalyzed C-O Bond Activation via a β-O Elimination Approach: A Computational Study.

Ying Xue, Yan Zhang, Ruyu Zhu, 2021, The journal of physical chemistry. A.

Enhanced interaction of nickel clusters with pyridinic-N (B) doped graphene using DFT simulation

W. Chu, Ying Xue, Wenjing Sun, 2017 .

Elucidating the mechanism and origins of selectivity on catalyst-dependent cyclization reactions to form polycyclic indolines from a theoretical study

Ying Xue, Yongsheng Yang, Yan Zhang, 2021, RSC advances.

Investigation of the doped transition metal promotion effect on CO2 chemisorption on Ni (1 1 1)

W. Xie, Chengfa Jiang, W. Chu, 2012 .

Mechanisms of norbornadiene dimerization to Binor‐S using cationic CoI, RhI, and IrI catalysts

Lu Jin, Ying Xue, Chan Kyung Kim, 2010, J. Comput. Chem..

A DFT study of methane activation on graphite surfaces with vacancy defects

W. Chu, Ying Xue, Qian Jiang, 2012 .

Toward Efficient CO2 Capture Solvent Design by Analyzing the Effect of Chain Lengths and Amino Types to the Absorption Capacity, Bicarbonate/Carbamate, and Cyclic Capacity

Zhiwu Liang, Xin Yang, Ying Xue, 2017 .

Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores

Ying Xue, Liuxia Liu, Mingli Yang, 2012 .

Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (HnXO−; X = N, P, As, O, S, Se, F, Cl, Br; n = 0–2): a theoretical G2(+)M study

Ying Xue, Song Geng, Yun-Yun Liu, 2017, Journal of Molecular Modeling.

Quantum chemical exploration on the metabolic mechanisms of caffeine by flavin-containing monooxygenase

Ying Xue, Zhiyu Xue, Yan Zhang, 2016 .

THEORETICAL STUDY ON CUI-CATALYZED LIGAND-FREE N-ARYLATION OF IMIDAZOLE WITH BROMOBENZENE

Ying Xue, Hansheng Guo, 2012 .

Insight into substituent effects on the hydrolysis of amidines by a microhydration model

Jie Ying Gao, Ying Xue, Ying Li, 2017, Theoretical Chemistry Accounts.

Tuning hydrogen storage in lithium-functionalized BC2N sheets by doping with boron and carbon.

Ying Xue, Nian-xiang Qiu, Cheng-hua Zhang, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

QM/MM investigation on 1,3-dipolar cycloadditions of the phthalazinium dicyanomethanide with three different dipolarophiles on water and in solution.

Xin Yang, Ying Xue, 2013, Physical chemistry chemical physics : PCCP.

Super impact stable TATB explosives recrystallized by bicarbonate ionic liquids with a record solubility

Ying Xue, Ling He, G. Tao, 2020, Scientific Reports.

Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2–14) clusters

Yong Guo, Ying Xue, D. Xie, 2006, J. Comput. Chem..

Adsorption of HCN on reduced graphene oxides: a first–principles study

D. Xiao, Yong Guo, Ying Xue, 2014, Journal of Molecular Modeling.

The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N-Methyl-2,4-thiazolidinedione with N-Methylisatin from QM/MM Monte Carlo Simulations.

Xin Yang, Ying Xue, Fan Zhang, 2017, ChemPhysChem.

DFT Study and Monte Carlo Simulation on the Aminolysis of XC(O)OCH3 (X = NH2, H, and CF3) with Monomeric and Dimeric Ammonias.

Ying Xue, Chan Kyung Kim, G. Yan, 2008, Journal of chemical theory and computation.