List of works - Ying Xue

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

A computational study on the mechanism for the chemical fixation of nitric oxide leading to 1,2,3-oxadiazole 3-oxide

scientific article published in June 2005

A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor

scientific article

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

scientific article published on 13 February 2007

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

scientific article published in November 2004

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

scientific article published on 3 March 2014

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

scientific article published on 01 July 2006

Ab initio studies for the photodissociation mechanism of hydroxyacetone

scientific article published in June 2003

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

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

scientific article published on 2 April 2014

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

Application of support vector machines to in silico prediction of cytochrome p450 enzyme substrates and inhibitors.

scientific article published on January 2006

Cataluminescence Coupled with Photoassisted Technology: A Highly Efficient Metal-Free Gas Sensor for Carbon Monoxide

scientific article published on 25 September 2019

Classification of a diverse set of Tetrahymena pyriformis toxicity chemical compounds from molecular descriptors by statistical learning methods

scientific article published in August 2006

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

scientific article published on 02 September 2020

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

scientific article published on 01 December 2018

Computational studies on the dimers and the thermal dimerization of norbornadiene

scientific article published in June 2008

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

scientific article published on 11 April 2008

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

scientific article published on 29 August 2012

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

scientific article published on 4 November 2010

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

scientific article published in May 2015

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

scientific article published in October 2008

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

scientific article published on 22 June 2018

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

scientific article published in July 2005

Density functional theory studies on tautomeric stability and infrared spectra of 2-chloroadenine

scientific article published on 01 September 2000

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

scientific article

Density functional theory study on fundamental vibrational spectra of disilyl iodide and its isotopomer

scientific article published on 01 February 2000

Designing high-performance hypergolic propellants based on materials genome

scientific article published on 04 December 2020

Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents.

scientific article published in September 2004

Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods.

scientific article published in September 2005

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

scientific article published on 28 November 2013

Effects of substituent and leaving group on the gas-phase SN2 reactions of phenoxides with halomethanes: a DFT investigation

scientific article published in September 2009

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

scientific article published on 02 July 2019

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

Evaluation of virtual screening performance of support vector machines trained by sparsely distributed active compounds.

scientific article

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

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

scientific article

How Dirhodium Catalyst Controls the Enantioselectivity of [3 + 2]-Cycloaddition between Nitrone and Vinyldiazoacetate: A Density Functional Theory Study

scientific article published on 27 July 2016

In silico prediction and screening of gamma-secretase inhibitors by molecular descriptors and machine learning methods.

scientific article

In silico prediction of spleen tyrosine kinase inhibitors using machine learning approaches and an optimized molecular descriptor subset generated by recursive feature elimination method.

scientific article published on 10 February 2013

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

Investigation of the doped transition metal promotion effect on CO2 chemisorption on Ni (111)

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

scientific article published on 01 March 2015

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

MODEL-molecular descriptor lab: a web-based server for computing structural and physicochemical features of compounds

scientific article published in June 2007

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

scientific article published in November 2011

Mechanism insight into the cyanide-catalyzed benzoin condensation: a density functional theory study

scientific article published on September 2010

Mechanisms of norbornadiene dimerization to Binor-S using cationic Co(I), Rh(I), and Ir(I) catalysts

scientific article published in September 2010

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

scientific article published on 7 May 2014

Microsolvated Model for the Kinetics and Thermodynamics of Glycosidic Bond Dissociative Cleavage of Nucleoside D4G.

scientific article published on 9 January 2018

Modeling of hydrogen bonds in monohydrated 2,4-dithiothymine: an ab initio and AIM study.

scientific article

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

scientific article published on 17 February 2010

Prediction of P-glycoprotein substrates by a support vector machine approach.

scientific article

Prediction of acetylcholinesterase inhibitors and characterization of correlative molecular descriptors by machine learning methods.

scientific article

Prediction of antibacterial compounds by machine learning approaches.

scientific article

Prediction of compounds with specific pharmacodynamic, pharmacokinetic or toxicological property by statistical learning methods.

scientific article

Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.

scientific article published on 23 February 2006

Prediction of factor Xa inhibitors by machine learning methods.

scientific article

Prediction of novel and selective TNF-alpha converting enzyme (TACE) inhibitors and characterization of correlative molecular descriptors by machine learning approaches.

scientific article

Prediction of torsade-causing potential of drugs by support vector machine approach.

scientific article published on 19 February 2004

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

scientific article published on 13 June 2013

QSAR study for cytotoxicity of diterpenoid tanshinones ⬇️

scientific article published on May 4, 2011

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

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

scientific article published on 7 March 2011

Reexamination of the π-bond strengths within H2C=XHn systems: A theoretical study

scientific article published on 20 December 2010

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

scientific article published in February 2010

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

scientific article published on 5 March 2014

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

scientific article

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

scientific article published on 23 May 2017

Theoretical Investigations on the Mechanism of Benzoin Condensation Catalyzed by Pyrido[1,2-a]-2-ethyl[1,2,4]triazol-3-ylidene

scientific article published on 09 February 2011

Theoretical insight into the enhanced CH 4 desorption via H 2 O adsorption on different rank coal surfaces

Theoretical investigations on the thermal decomposition mechanism of 5-hydroxy-6-hydroperoxy-5,6-dihydrothymidine in water

scientific article published on October 2010

Theoretical studies on the hydrolysis mechanism of N-(2-oxo-1,2-dihydro-pyrimidinyl) formamide

scientific article published on 13 February 2007

Theoretical studies on the thermodynamics and kinetics of the N-glycosidic bond cleavage in deoxythymidine glycol

scientific article published in July 2009

Theoretical studies on the water-assisted hydrolysis of N,N-dimethyl-N'-(2',3'-dideoxy-3'-thiacytidine) formamidine with three water molecules

scientific article

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

scientific article

Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: water-assisted mechanism and cluster-continuum model.

scientific article published in June 2008

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

scientific article published on 23 July 2014

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

scientific article published in February 2009

List of works by Ying Xue

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

A computational study on the mechanism for the chemical fixation of nitric oxide leading to 1,2,3-oxadiazole 3-oxide

A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor

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

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

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

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

Ab initio studies for the photodissociation mechanism of hydroxyacetone

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

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

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

Application of support vector machines to in silico prediction of cytochrome p450 enzyme substrates and inhibitors.

Cataluminescence Coupled with Photoassisted Technology: A Highly Efficient Metal-Free Gas Sensor for Carbon Monoxide

Classification of a diverse set of Tetrahymena pyriformis toxicity chemical compounds from molecular descriptors by statistical learning methods

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

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

Computational studies on the dimers and the thermal dimerization of norbornadiene

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

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

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

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

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

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

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

Density functional theory studies on tautomeric stability and infrared spectra of 2-chloroadenine

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

Density functional theory study on fundamental vibrational spectra of disilyl iodide and its isotopomer

Designing high-performance hypergolic propellants based on materials genome

Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents.

Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods.

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

Effects of substituent and leaving group on the gas-phase SN2 reactions of phenoxides with halomethanes: a DFT investigation

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

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

Evaluation of virtual screening performance of support vector machines trained by sparsely distributed active compounds.

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

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

How Dirhodium Catalyst Controls the Enantioselectivity of [3 + 2]-Cycloaddition between Nitrone and Vinyldiazoacetate: A Density Functional Theory Study

In silico prediction and screening of gamma-secretase inhibitors by molecular descriptors and machine learning methods.

In silico prediction of spleen tyrosine kinase inhibitors using machine learning approaches and an optimized molecular descriptor subset generated by recursive feature elimination method.

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

Investigation of the doped transition metal promotion effect on CO2 chemisorption on Ni (111)

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

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

MODEL-molecular descriptor lab: a web-based server for computing structural and physicochemical features of compounds

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

Mechanism insight into the cyanide-catalyzed benzoin condensation: a density functional theory study

Mechanisms of norbornadiene dimerization to Binor-S using cationic Co(I), Rh(I), and Ir(I) catalysts

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

Microsolvated Model for the Kinetics and Thermodynamics of Glycosidic Bond Dissociative Cleavage of Nucleoside D4G.

Modeling of hydrogen bonds in monohydrated 2,4-dithiothymine: an ab initio and AIM study.

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

Prediction of P-glycoprotein substrates by a support vector machine approach.

Prediction of acetylcholinesterase inhibitors and characterization of correlative molecular descriptors by machine learning methods.

Prediction of antibacterial compounds by machine learning approaches.

Prediction of compounds with specific pharmacodynamic, pharmacokinetic or toxicological property by statistical learning methods.

Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.

Prediction of factor Xa inhibitors by machine learning methods.

Prediction of novel and selective TNF-alpha converting enzyme (TACE) inhibitors and characterization of correlative molecular descriptors by machine learning approaches.

Prediction of torsade-causing potential of drugs by support vector machine approach.

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

QSAR study for cytotoxicity of diterpenoid tanshinones ⬇️

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

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

Reexamination of the π-bond strengths within H2C=XHn systems: A theoretical study

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

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

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

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

Theoretical Investigations on the Mechanism of Benzoin Condensation Catalyzed by Pyrido[1,2-a]-2-ethyl[1,2,4]triazol-3-ylidene

Theoretical insight into the enhanced CH 4 desorption via H 2 O adsorption on different rank coal surfaces

Theoretical investigations on the thermal decomposition mechanism of 5-hydroxy-6-hydroperoxy-5,6-dihydrothymidine in water

Theoretical studies on the hydrolysis mechanism of N-(2-oxo-1,2-dihydro-pyrimidinyl) formamide

Theoretical studies on the thermodynamics and kinetics of the N-glycosidic bond cleavage in deoxythymidine glycol

Theoretical studies on the water-assisted hydrolysis of N,N-dimethyl-N'-(2',3'-dideoxy-3'-thiacytidine) formamidine with three water molecules

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

Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: water-assisted mechanism and cluster-continuum model.

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

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