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List of works by Xueguang Shao

A Multidimensional Sensing Device for the Discrimination of Proteins Based on Manganese-Doped ZnS Quantum Dots

scientific article published on 25 May 2011

A Partial Least Squares‐Based Consensus Regression Method for the Analysis of Near‐Infrared Complex Spectral Data of Plant Samples

article

A comparison of accelerated solvent extraction, Soxhlet extraction, and ultrasonic-assisted extraction for analysis of terpenoids and sterols in tobacco

scientific article published on 09 November 2005

A conformational analysis method for understanding the energy landscapes of clusters

scientific article published on 01 March 2007

A consensus least squares support vector regression (LS-SVR) for analysis of near-infrared spectra of plant samples

scientific article

A dynamic lattice searching method for fast optimization of Lennard-Jones clusters

scientific article published on 01 November 2004

A dynamic lattice searching method with constructed core for optimization of large Lennard-Jones clusters

scientific article published on 01 June 2007

A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters

scientific article published on 01 August 2008

A fast annealing evolutionary algorithm for global optimization

scientific article published in March 2002

A fast surface-matching procedure for protein-ligand docking

scientific article published on 4 May 2006

A method based on stochastic resonance for the detection of weak analytical signal

scientific article published in December 2003

A method for near-infrared spectral calibration of complex plant samples with wavelet transform and elimination of uninformative variables

scientific article

A new hybrid strategy for constructing a robust calibration model for near-infrared spectral analysis

scientific article published on 9 December 2004

A new regression method based on independent component analysis

scientific article published on 01 December 2005

A strategy for enhancing the quantitative determination ability of the diffuse reflectance near-infrared spectroscopy

scientific article

A weighted multiscale regression for multivariate calibration of near infrared spectra.

scientific article

AN APPLICATION OF THE CONTINUOUS WAVELET TRANSFORM TO RESOLUTION OF MULTICOMPONENT OVERLAPPING ANALYTICAL SIGNALS

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein–Ligand Binding Affinities Dominated by Cation−π Interactions

scientific article published on 14 June 2021

Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field

scientific article published on 07 February 2019

Adsorption behavior of hydrophobin proteins on polydimethylsiloxane substrates

scientific article published on 01 October 2012

An Efficient Method Based on Lattice Construction and the Genetic Algorithm for Optimization of Large Lennard-Jones Clusters

scientific article published in April 2004

An adaptive immune optimization algorithm for energy minimization problems

scientific article published in June 2004

An adaptive strategy for selecting representative calibration samples in the continuous wavelet domain for near-infrared spectral analysis

scientific article published on 16 December 2006

An approach by using near-infrared diffuse reflectance spectroscopy and resin adsorption for the determination of copper, cobalt and nickel ions in dilute solution

scientific article published on 05 April 2009

An efficient approach for theoretical study on the low-energy isomers of large fullerenes C90-C140

scientific article published on 01 May 2005

An improved boosting partial least squares method for near-infrared spectroscopic quantitative analysis

scientific article published on 25 March 2010

An improved transmutation method for quantitative determination of the components in multicomponent overlapping chromatograms

scientific article published on 26 May 2004

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

scientific article published on 6 February 2018

Band target entropy minimization for retrieving the information of individual components from overlapping chromatographic data

scientific article

Can the anomalous aqueous solubility of beta-cyclodextrin be explained by its hydration free energy alone?

scientific article published on 24 April 2008

Changes in Microenvironment Modulate the B- to A-DNA Transition

scientific article published on 28 February 2019

Chemometric approach for fast analysis of prometryn in human hair by GC-MS.

scientific article

Chiral recognition of aromatic compounds by beta-cyclodextrin based on bimodal complexation

scientific article published on 18 May 2005

Comparison of the Properties of Bent and Straight Single-Walled Carbon Nanotube Intramolecular Junctions

scientific article published on 01 June 2009

Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution

scientific article published on 01 November 2014

Configuration of the surface atoms in AlN (270 ≤ N ≤ 500) clusters

scientific article published on 19 November 2010

Consensus analysis of multiple classifiers using non-repetitive variables: diagnostic application to microarray gene expression data

scientific article

Continuous wavelet transform applied to removing the fluctuating background in near-infrared spectra

scientific article published on 01 May 2004

Detecting influential observations by cluster analysis and Monte Carlo cross-validation

scientific article published on 10 September 2010

Determination of chlorogenic acid in plant samples by using near-infrared spectrum with wavelet transform preprocessing

scientific article published in March 2004

Determination of pyrethroid residues in tobacco by means of solid phase microextraction and GC/MS with the aid of ultrasonic assisted extraction using water as extracting solvent

scientific article published in February 2006

Development of wavelet transform voltammetric analyzer.

scientific article published in January 2000

Direct separation of faradaic and double layer charging current in potential step voltammetry

scientific article published on 24 July 2013

Discriminant analysis of Chinese patent medicines based on near-infrared spectroscopy and principal component discriminant transformation.

scientific article published on 16 May 2015

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines

scientific article published on 18 June 2018

Edge effects control helical wrapping of carbon nanotubes by polysaccharides

scientific article published on 13 March 2012

Elimination of interference information by a new hybrid algorithm for quantitative calibration of near infrared spectra

scientific article published in September 2003

Enhancing the sensitivity of potential step voltammetry using chemometric resolution

scientific article

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

scientific article

Extraction of chemical information from complex analytical signals by a non-negative independent component analysis

scientific article published on 31 July 2009

Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background

scientific article published in September 2004

Fast determination of ginsenosides in ginseng by high-performance liquid chromatography with chemometric resolution.

scientific article

Feasibility for quantitative determination of deoxyribonucleic acid by using near-infrared diffuse reflectance spectroscopy

scientific article published on 24 July 2012

Filter design for molecular factor computing using wavelet functions

scientific article published on 18 April 2015

Free-energy landscapes of the coupled conformational transition and inclusion processes of altro-cyclodextrins

From material science to avant-garde cuisine. The art of shaping liquids into spheres

scientific article published on 26 September 2014

From multilayered graphite flakes to nanostructures: a tight-binding molecular dynamics study

scientific article published on 01 December 2008

Generalized window factor analysis for selective analysis of the target component in real samples with complex matrices

scientific article

Geometry optimization and conformational analysis of (C60)N clusters using a dynamic lattice-searching method.

scientific article

Global optimization of Lennard-Jones clusters by a parallel fast annealing evolutionary algorithm

scientific article published in September 2002

Growth pattern of truncated octahedra in al(n) (N <or= 310) clusters

scientific article published on 01 January 2010

High-throughput approach for analysis of multicomponent gas chromatographic-mass spectrometric signals

scientific article published on 8 January 2009

How Does the Solvent Modulate Shuttling in a Pillararene/Imidazolium [2]Rotaxane? Insights from Free Energy Calculations

Impact of different potentials on the structures and energies of clusters

scientific article published on 25 July 2011

Inclusion mechanism of steroid drugs into beta-cyclodextrins. Insights from free energy calculations.

scientific article published in June 2009

Insights into directional movement in molecular machines from free-energy calculations

scientific article published on 30 March 2020

Linear model correction: A method for transferring a near-infrared multivariate calibration model without standard samples

scientific article published on 28 June 2016

Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases

scientific article published on 03 September 2019

Micro-analysis by near-infrared diffuse reflectance spectroscopy with chemometric methods

scientific article published on 01 November 2013

Molecular dynamics study of the inclusion of cholesterol into cyclodextrins

scientific article published on 01 March 2006

Multilevel analysis of temperature dependent near-infrared spectra

scientific article published on 12 August 2014

Multivariate calibration methods in near infrared spectroscopic analysis

article

Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithm

scientific article published in October 2009

Optimizing the models for rapid determination of chlorogenic acid, scopoletin and rutin in plant samples by near-infrared diffuse reflectance spectroscopy

scientific article

Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

scientific article published on 09 June 2021

Parallel random tunneling algorithm for structural optimization of Lennard-Jones clusters up to N=330.

scientific article published in January 2004

Predicting the coordination geometry for Mg2+ in the p53 DNA-binding domain: insights from computational studies

scientific article published on 15 November 2010

Prediction of low-energy isomers of large fullerenes from C132 to C160

scientific article published on 01 July 2006

Preparation of 4-butylaniline-bonded attapulgite for pre-concentration of bisphenol A in trace quantity

scientific article

Preparation of 4-butylaniline-bonded silica gel for the solid-phase extraction of flavone glycosides

scientific article published on 27 February 2015

Preparation of dendritic nanostructures of silver and their characterization for electroreduction

scientific article published on 09 March 2012

Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening

scientific article

Quantitative Determination of the Components in Corn and Tobacco Samples by Using Near-Infrared Spectroscopy and Multiblock Partial Least Squares

article by Ming Jing et al published 9 July 2010 in Analytical Letters

Quantitative analysis of 17 amino acids in tobacco leaves using an amino acid analyzer and chemometric resolution

scientific article published on 6 May 2015

Quantitative determination by temperature dependent near-infrared spectra

scientific article published on 11 June 2010

Quantitative determination by temperature dependent near-infrared spectra: a further study

scientific article published on 08 April 2011

RESOLUTION OF MULTICOMPONENT OVERLAPPING NMR SIGNALS USING AN IMMUNE ALGORITHM AND GENETIC ALGORITHM

Rapid Determination of Metabolites in Bio‐fluid Samples by Raman Spectroscopy and Optimum Combinations of Chemometric Methods

Rapid analysis of multicomponent pesticide mixture by GC-MS with the aid of chemometric resolution.

scientific article

Rapid analysis of phthalic acid esters in environmental water using fast elution gas chromatography with mass spectrometry and adaptive library spectra

scientific article

Rapid and nondestructive analysis of pharmaceutical products using near-infrared diffuse reflectance spectroscopy

scientific article published on 24 July 2012

Rapid discrimination of slimming capsules based on illegal additives by electronic nose and flash gas chromatography.

scientific article published on 2 January 2015

Removal of major interference sources in aqueous near-infrared spectroscopy techniques

scientific article published on 18 March 2004

Removing uncertain variables based on ensemble partial least squares

scientific article published on 14 July 2007

Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions

scientific article published on 31 December 2020

Resolution of multicomponent NMR signals using wavelet compression and immune algorithm

scientific article

Resolving overlapping GC-MS signals with a multistep screening chemometric approach for the fast determination of pesticides

scientific article published on 20 February 2014

SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces

scientific article

Selecting significant genes by randomization test for cancer classification using gene expression data

scientific article

Sequential extraction of mass spectra and chromatographic profiles from overlapping gas chromatography-mass spectroscopy signals

scientific article

Silver mirror for enhancing the detection ability of near-infrared diffuse reflectance spectroscopy

scientific article published on 3 October 2016

Simultaneous determination of heavy metal ions in water using near-infrared spectroscopy with preconcentration by nano-hydroxyapatite

scientific article published on 24 May 2012

Simultaneous determination of mercury, lead and cadmium ions in water using near-infrared spectroscopy with preconcentration by thiol-functionalized magnesium phyllosilicate clay

scientific article published on 4 February 2011

Simultaneous wavelength selection and outlier detection in multivariate regression of near-infrared spectra

scientific article published on 01 February 2005

Solubilizing carbon nanotubes through noncovalent functionalization. Insight from the reversible wrapping of alginic acid around a single-walled carbon nanotube

scientific article published in May 2010

Spatial arrangement of alpha-cyclodextrins in a rotaxane. Insights from free-energy calculations

scientific article published on 08 April 2008

Standardization of near infrared spectra measured on multi-instrument

scientific article published on 28 May 2014

Structural Distribution of Lennard-Jones Clusters Containing 562 to 1000 Atoms.

scientific article

Structural Optimization of Silver Clusters up to 80 Atoms with Gupta and Sutton-Chen Potentials

scientific article published in July 2005

Structural characterization of micelles formed of cholesteryl-functionalized cyclodextrins

scientific article published on 09 December 2010

Structural transition from icosahedra to decahedra of large Lennard-Jones clusters

scientific article published on 01 June 2005

Structural variation of silver clusters from Ag13 to Ag160

scientific article published on 22 May 2007

Synthesis of silver nanowires and their applications in the electrochemical detection of halide

scientific article published on 02 February 2011

Taming Rugged Free Energy Landscapes Using an Average Force

scientific article published on 04 November 2019

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations.

scientific article published on 2 March 2017

The effects of 7-dehydrocholesterol on the structural properties of membranes

scientific article published on 24 August 2011

The lubricating role of water in the shuttling of rotaxanes

scientific article published on 16 May 2017

Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy.

scientific article published in January 2018

Variable selection by modified IPW (iterative predictor weighting)-PLS (partial least squares) in continuous wavelet regression models

scientific article published on 7 June 2004

Water can be a probe for sensing glucose in aqueous solutions by temperature dependent near infrared spectra

scientific article published on 5 January 2017

Wavelet unfolded partial least squares for near-infrared spectral quantitative analysis of blood and tobacco powder samples

scientific article published on 26 August 2011

Wavelet: a new trend in chemistry.

scientific article published in April 2003

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