List of works - Shubin Liu

A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation

scientific article published on 20 November 2020

A biomimetic copper water oxidation catalyst with low overpotential

scientific article published on 20 December 2013

A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle.

scientific article

Approximate scaling properties of the density functional theory Tc for atoms

scientific article published on 01 November 2006

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

scientific article published on 10 July 2017

Atomic correlation energy from the electron density at the nucleus

scientific article published on 14 August 2007

Azobenzene-Bridged Porphyrin Nanorings: Syntheses, Structures, and Photophysical Properties

scientific article

Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity

scientific article published on 26 December 2018

Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.

scientific article published in October 2017

Catalytic Conjugate Addition of Allyl Groups to Styryl-Activated Enones

article

Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme

scientific article published on 9 April 2012

Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening

scientific article published on 14 December 2011

Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets

scientific article

Computation of large systems with an economic basis set: structures and reactivity indices of nucleic acid base pairs from density functional theory.

scientific article published in April 2007

Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions

scientific article published on 9 July 2015

Conjugated polymers based on benzo[2,1-b:3,4-b']dithiophene with low-lying highest occupied molecular orbital energy levels for organic photovoltaics

scientific article published in July 2009

Construction of cyclopentanol derivatives via three-component coupling of silyl glyoxylates, acetylides, and nitroalkenes.

scientific article published on 11 January 2012

Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory

scientific article published on 01 April 2015

Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals

scientific article published in January 2009

Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices.

scientific article published in July 2009

Dehydration of Ions in Voltage-Gated Carbon Nanopores Observed by in Situ NMR

scientific article published on 07 December 2015

Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions

scientific article published on 20 April 2011

Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

scientific article published on 28 September 2015

Density functional steric analysis of linear and branched alkanes

scientific article published on 18 November 2010

Development of fluorinated benzothiadiazole as a structural unit for a polymer solar cell of 7 % efficiency

scientific article published on 02 March 2011

Development, mechanism, and scope of the palladium-catalyzed enantioselective allene diboration

scientific article published on 23 June 2007

Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

scientific article published in January 2014

Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity

scientific article published on 16 December 2016

Electrophilic reaction of Ag(III) N-confused porphyrin with alcohols

scientific article published on 01 May 2010

Enantioselective Phenolic α-Oxidation Using H2O2 via an Unusual Double Dearomatization Mechanism

scientific article published on 30 January 2019

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

scientific article published on 8 December 2016

Face-integrated Fukui function: understanding wettability anisotropy of molecular crystals from density functional theory

scientific article (publication date: 9 February 2005)

Fine-Tunable Self-Activated Luminescence in Apatite-Type (Ba,Sr)5(PO4)3Br and the Defect Process

scientific article published on 12 September 2018

Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane

scientific article published on 07 April 2011

Generalized density functional theory for degenerate states

scientific article published in April 2005

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

scientific article published on 01 August 2019

Highly porous and stable metal–organic frameworks for uranium extraction

scholarly article by Michaël Carboni et al published 2013 in Chemical Science

Homogeneous Molecular Systems are Positively Cooperative, but Charged Molecular Systems are Negatively Cooperative

scientific article published on 28 March 2019

Identifying Strong Covalent Interactions with Pauli Energy

scientific article published on 28 February 2018

Identity for Kullback-Leibler divergence in density functional reactivity theory

scientific article published on 01 October 2019

Impact of Lewis acids on Diels-Alder reaction reactivity: a conceptual density functional theory study

scientific article

Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules

scientific article published on 26 April 2016

Information conservation principle determines electrophilicity, nucleophilicity, and regioselectivity

scientific article published on 07 May 2014

Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

scientific article published on 26 July 2019

Molecular acidity: A quantitative conceptual density functional theory description.

scientific article

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory

scientific article published on 26 October 2017

Multiscale approaches for studying energy transduction in dynein

scientific article

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

scientific article published on 18 June 2012

On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules

scientific article published on 01 May 2007

Origin and Nature of Bond Rotation Barriers: A Unified View

scientific article (publication date: 7 February 2013)

Origin of anomeric effect: a density functional steric analysis

scientific article published on 01 February 2011

Origin of molecular conformational stability: perspectives from molecular orbital interactions and density functional reactivity theory

scientific article published on 01 February 2015

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.

scientific article published in September 2009

Practical calculation of molecular acidity with the aid of a reference molecule

scientific article published on 03 February 2011

Quantification and origin of cooperativity: insights from density functional reactivity theory

scientific article published on 01 July 2018

Quantifying reactivity for electrophilic aromatic substitution reactions with Hirshfeld charge

scientific article published on 05 March 2015

Quantifying steric effect with experimental electron density

scientific article published on 01 September 2010

Regioselectivity of Catechol O-Methyltransferase Confers Enhancement of Catalytic Activity

scientific article

Roles of interfacial modifiers in hybrid solar cells: inorganic/polymer bilayer vs inorganic/polymer:fullerene bulk heterojunction

scientific article published on 3 January 2014

Scaling properties of information-theoretic quantities in density functional reactivity theory

scientific article published in February 2015

Shannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective

scientific article published on 31 December 2019

Spanning set of silica cluster isomer topologies from QTAIM

scientific article published on 10 May 2011

Stability conditions for density functional reactivity theory: an interpretation of the total local hardness

scientific article published on 21 January 2011

Stability of "No-Pair Ferromagnetic" Lithium Clusters

scientific article published on 31 October 2019

Steric charge

scientific article published on 4 January 2018

Steric effect: a quantitative description from density functional theory

scientific article published on 01 June 2007

Steric effect: partitioning in atomic and functional group contributions

scientific article published on 01 April 2009

Structural and dynamic properties of (SiO2)6 silica nanostructures: a quantum molecular dynamics study

scientific article published on 29 March 2007

Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study

scientific article published on 20 December 2007

Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study

scientific article published on 14 February 2020

Synthesis, crystal structures, and electronic properties of nonlinear fused thienoacene semiconductors

scientific article published on 22 November 2011

The asymmetric synthesis of CF3- or -CF2-substituted tetrahydroquinolines by employing a chiral phosphoric acid as catalyst

scientific article

Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution

scientific article published on 20 December 2017

Theoretical study of catalytic mechanism for single-site water oxidation process ⬇️

scientific article published on May 21, 2012

Toward understanding metal-binding specificity of porphyrin: a conceptual density functional theory study

scientific article published on 01 October 2009

Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane

scientific article published on 19 June 2008

Towards understanding performance differences between approximate density functionals for spin states of iron complexes

scientific article published in November 2006

Tuning amidoximate to enhance uranyl binding: a density functional theory study

scientific article published on 30 October 2013

Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals

scientific article published on 01 May 2019

Weakly Antiferromagentic Coupling Via Superexchange Interaction Between Mn(II)-Mn(II) Atoms: A QM/MM Study of the Active Site of Human Cytosolic X-Propyl Aminopeptidase P.

scientific article published on August 2012

Where does the electron go? The nature of ortho/para and meta group directing in electrophilic aromatic substitution

scientific article

Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin

scientific article published in June 2010

meso-Triaryl-Substituted Smaragdyrins: Facile Aromaticity Switching

scientific article published on 27 November 2018

β-to-β 2,5-Pyrrolylene-Linked Cyclic Porphyrin Oligomers

scientific article published on 28 April 2016

π-Extended "Earring" Porphyrins with Multiple Cavities and Near-Infrared Absorption

scientific article published in April 2016

List of works by Shubin Liu

A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation

A biomimetic copper water oxidation catalyst with low overpotential

A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle.

Approximate scaling properties of the density functional theory Tc for atoms

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

Atomic correlation energy from the electron density at the nucleus

Azobenzene-Bridged Porphyrin Nanorings: Syntheses, Structures, and Photophysical Properties

Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity

Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.

Catalytic Conjugate Addition of Allyl Groups to Styryl-Activated Enones

Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme

Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening

Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets

Computation of large systems with an economic basis set: structures and reactivity indices of nucleic acid base pairs from density functional theory.

Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions

Conjugated polymers based on benzo[2,1-b:3,4-b']dithiophene with low-lying highest occupied molecular orbital energy levels for organic photovoltaics

Construction of cyclopentanol derivatives via three-component coupling of silyl glyoxylates, acetylides, and nitroalkenes.

Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory

Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals

Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices.

Dehydration of Ions in Voltage-Gated Carbon Nanopores Observed by in Situ NMR

Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions

Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

Density functional steric analysis of linear and branched alkanes

Development of fluorinated benzothiadiazole as a structural unit for a polymer solar cell of 7 % efficiency

Development, mechanism, and scope of the palladium-catalyzed enantioselective allene diboration

Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity

Electrophilic reaction of Ag(III) N-confused porphyrin with alcohols

Enantioselective Phenolic α-Oxidation Using H2O2 via an Unusual Double Dearomatization Mechanism

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

Face-integrated Fukui function: understanding wettability anisotropy of molecular crystals from density functional theory

Fine-Tunable Self-Activated Luminescence in Apatite-Type (Ba,Sr)5(PO4)3Br and the Defect Process

Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane

Generalized density functional theory for degenerate states

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

Highly porous and stable metal–organic frameworks for uranium extraction

Homogeneous Molecular Systems are Positively Cooperative, but Charged Molecular Systems are Negatively Cooperative

Identifying Strong Covalent Interactions with Pauli Energy

Identity for Kullback-Leibler divergence in density functional reactivity theory

Impact of Lewis acids on Diels-Alder reaction reactivity: a conceptual density functional theory study

Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules

Information conservation principle determines electrophilicity, nucleophilicity, and regioselectivity

Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

Molecular acidity: A quantitative conceptual density functional theory description.

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory

Multiscale approaches for studying energy transduction in dynein

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules

Origin and Nature of Bond Rotation Barriers: A Unified View

Origin of anomeric effect: a density functional steric analysis

Origin of molecular conformational stability: perspectives from molecular orbital interactions and density functional reactivity theory

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.

Practical calculation of molecular acidity with the aid of a reference molecule

Quantification and origin of cooperativity: insights from density functional reactivity theory

Quantifying reactivity for electrophilic aromatic substitution reactions with Hirshfeld charge

Quantifying steric effect with experimental electron density

Regioselectivity of Catechol O-Methyltransferase Confers Enhancement of Catalytic Activity

Roles of interfacial modifiers in hybrid solar cells: inorganic/polymer bilayer vs inorganic/polymer:fullerene bulk heterojunction

Scaling properties of information-theoretic quantities in density functional reactivity theory

Shannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective

Spanning set of silica cluster isomer topologies from QTAIM

Stability conditions for density functional reactivity theory: an interpretation of the total local hardness

Stability of "No-Pair Ferromagnetic" Lithium Clusters

Steric charge

Steric effect: a quantitative description from density functional theory

Steric effect: partitioning in atomic and functional group contributions

Structural and dynamic properties of (SiO2)6 silica nanostructures: a quantum molecular dynamics study

Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study

Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study

Synthesis, crystal structures, and electronic properties of nonlinear fused thienoacene semiconductors

The asymmetric synthesis of CF3- or -CF2-substituted tetrahydroquinolines by employing a chiral phosphoric acid as catalyst

Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution

Theoretical study of catalytic mechanism for single-site water oxidation process ⬇️

Toward understanding metal-binding specificity of porphyrin: a conceptual density functional theory study

Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane

Towards understanding performance differences between approximate density functionals for spin states of iron complexes

Tuning amidoximate to enhance uranyl binding: a density functional theory study

Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals