Shubin Liu

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Functional derivative of noninteracting kinetic energy density functional

P. Ayers, Shubin Liu, 2004 .

Estimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals.

L. Pedersen, Shubin Liu, 2009, The journal of physical chemistry. A.

Nonorthogonal localized molecular orbitals in electronic structure theory

Shubin Liu, José M. Pérez-Jordá, Weitao Yang, 2000 .

On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems

Shubin Liu, L. Rincón, R. Almeida, 2018, Molecular Physics.

Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy.

Shubin Liu, Chunying Rong, T. Lu, 2022, The journal of physical chemistry. A.

Linear σ‐Hole Bonding Dimers and Trimers Between Dihalogen Molecules XY (X, Y=Cl, Br) and Carbon Monoxide

Shubin Liu, Da‐Gang Zhou, Chaoxian Yan, 2017 .

DFT-steric-based energy decomposition analysis of intermolecular interactions

Shubin Liu, J. Piquemal, G. Cisneros, 2014, Theoretical Chemistry Accounts.

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

Javier J. Concepcion, Weitao Yang, Xiangqian Hu, 2012, Proceedings of the National Academy of Sciences.

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

Woojae Kim, Shubin Liu, G. Zhong, 2016, Chemistry.

Polynomial and Pad Representations for the Kinetic ComponentTc[?] of the Correlation Energy Density Functional

Shubin Liu, F. Proft, V. Karasiev, 1998 .

VALIDITY AND INTERPRETATION OF HUND'S MULTIPLICITY RULE FOR MOLECULES: A DENSITY FUNCTIONAL STUDY

Shubin Liu, Aiguo Zhong, 2005 .

Exchange-correlation potential and excited-state density functional theory

R. Parr, Shubin Liu, Swapan K. Ghosh, 1996 .

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

Shubin Liu, V. Ashby, H. Black, 2011, Organic letters.

meso-Triaryl-Substituted Smaragdyrins: Facile Aromaticity Switching.

Shubin Liu, Qingyun Liu, N. Aratani, 2018, Journal of the American Chemical Society.

An improved algorithm of fixed-node quantum Monte Carlo method with self-optimization process

Shubin Liu, Huan HongXin, 2005 .

meso-to-meso 2,5-Pyrrolylene bridged zig-zag porphyrin arrays.

Shubin Liu, N. Aratani, Dongho Kim, 2017, Chemical communications.

The crucial role of end group planarity for fused-ring electron acceptors in organic solar cells

F. Gao, H. Ade, Shubin Liu, 2019, Materials Chemistry Frontiers.

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

Shubin Liu, Jilin Zhang, Zhongxian Qiu, 2018, Inorganic chemistry.

Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis

Shubin Liu, P. Chattaraj, Chunying Rong, 2020 .

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

Steven K. Burger, P. Ayers, Shubin Liu, 2011, The journal of physical chemistry. A.

Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study

Shubin Liu, Ming Lei, Xuelu Ma, 2015 .

Molecular motion and mobility in an organic single crystal: Raman study and model

Shubin Liu, C. Kloc, L. McNeil, 2009 .

Evidence of low intermolecular coupling in rubrene single crystals by Raman scattering

Shubin Liu, C. Kloc, L. McNeil, 2007 .

Thermal rearrangement of substituted difluoro(methylene)cyclopropane

Shubin Liu, Ji‐Chang Xiao, Qing‐Yun Chen, 2011 .

Structure, UV-Vis Spectroscopy and Reactivity Properties of Melamine Metal(II) Complexes

Shubin Liu, Aiguo Zhong, Junyong Wu, 2009 .

Effective simulation of biological systems: Choice of density functional and basis set for heme-containing complexes

Ruiqin Q. Zhang, Shubin Liu, D. Yin, 2007 .

Metal–organic layers stabilize earth-abundant metal–terpyridine diradical complexes for catalytic C–H activation

Shubin Liu, Cheng Wang, Wenbin Lin, 2017, Chemical science.

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

Shubin Liu, Soo‐Hyoung Lee, Liang Yan, 2014, ACS applied materials & interfaces.

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

Shubin Liu, Dongho Kim, M. Ma, 2016, Angewandte Chemie.

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

T. Willson, S. Knapp, D. Drewry, 2020, Journal of medicinal chemistry.

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

Wei You, Shubin Liu, Huaxing Zhou, 2011, Angewandte Chemie.

Fluorinated Thiophene Units Improve Photovoltaic Device Performance of Donor-Acceptor Copolymers

H. Ade, Shubin Liu, F. So, 2017 .

Donor-Acceptor Polymers Incorporating Alkylated Dithienylbenzothiadiazole for Bulk Heterojunction Solar Cells: Pronounced Effect of Positioning Alkyl Chains

Shubin Liu, S. Xiao, W. You, 2010 .

A Tale of Current and Voltage: Interplay of Band Gap and Energy Levels of Conjugated Polymers in Bulk Heterojunction Solar Cells

Shubin Liu, W. You, Liqiang Yang, 2010 .

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

Shubin Liu, Y. Sung, Dongho Kim, 2015, Chemistry.

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

P. Ayers, Shubin Liu, S. Fias, 2022, Frontiers in Chemistry.

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

P. Ayers, Shubin Liu, S. Fias, 2022, Frontiers in Chemistry.

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.

L. Pedersen, Shubin Liu, Sangwook Wu, 2012, The journal of physical chemistry letters.

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

L. Pedersen, Shubin Liu, Sangwook Wu, 2011, Journal of theoretical biology.

Perfluoroalkyl-substitution versus electron-deficient building blocks in design of oligothiophene semiconductors

Shubin Liu, A. Dadvand, D. Perepichka, 2013 .

A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides

Shubin Liu, Dahua Chen, Dongbo Zhao, 2022, Pharmaceuticals.

Modeling molecular acidity with electronic properties and Hammett constants for substituted benzoic acids.

Shubin Liu, Wan-rong Liu, Shaogang Liu, 2011, The journal of physical chemistry. A.

Molecular acidity: A quantitative conceptual density functional theory description.

L. Pedersen, Shubin Liu, C. Schauer, 2009, The Journal of chemical physics.

T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions

Shubin Liu, Da‐Gang Zhou, Xing Yang, 2016, Theoretical Chemistry Accounts.

On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study

Shubin Liu, Chunying Rong, Aiguo Zhong, 2022, Theoretical Chemistry Accounts.

Stereodivergent Nucleophilic Additions to Racemic β-Oxo Acid Derivatives: Fast Addition Outcompetes Stereoconvergence in the Archetypal Configurationally Unstable Electrophile.

Shubin Liu, Jeffrey S. Johnson, Pedro de Jesús Cruz, 2021, Journal of the American Chemical Society.

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

Shubin Liu, E. Massolo, Jeffrey S. Johnson, 2019, Journal of the American Chemical Society.

Asymmetric Synthesis of Hydroxy Esters with Multiple Stereocenters via a Chiral Phosphoric Acid Catalyzed Kinetic Resolution.

Shubin Liu, Kimberly S. Petersen, G. Qabaja, 2015, The Journal of organic chemistry.

The response of atomic electron densities to point perturbations in the external potential

Shubin Liu, W. Langenaeker, 2001 .

Some functional relations in the density functional theory of finite interacting electronic systems

R. Parr, Shubin Liu, 1997 .

Padé approximation for the polynomial representation of the correlation energy density functional

Shubin Liu, R. López-Boada, V. Karasiev, 1997 .

Applications to atoms, ions, and molecules of a novel form of the correlation energy density functional

Á. Nagy, Shubin Liu, R. López-Boada, 1996 .

Base-mediated decomposition of amide-substituted furfuryl tosylhydrazones: synthesis and cytotoxic activities of enynyl-ketoamides.

Shubin Liu, Huanfeng Jiang, Biaolin Yin, 2015, The Journal of organic chemistry.

Facile Preparation of Nickel Ferrite Nanocrystals via a Novel Reduction-Oxidation Route

Shubin Liu, Lan Yang, Guoli Fan, 2008 .

PHOTOENZYMIC REPAIR OF THE DNA 6-4 PHOTOPRODUCT : A DENSITY FUNCTIONAL THEORY AND SEMIEMPIRICAL STUDY

Shubin Liu, P. F. Heelis, 1997 .

MOLECULAR ACIDITY OF BUILDING BLOCKS OF BIOLOGICAL SYSTEMS: A DENSITY FUNCTIONAL REACTIVITY THEORY STUDY

Shubin Liu, D. Yin, Chunying Rong, 2013 .

Molecules Immobilization in Titania Nanotubes: A Solid-State NMR and Computational Chemistry Study

A. Kleinhammes, Yuanyuan Jia, Yue Wu, 2008 .

Development and Applications of the Density-Based Theory of Chemical Reactivity.

Shubin Liu, Chunying Rong, Dongbo Zhao, 2022, The journal of physical chemistry letters.

Ranking the energy minima of the 20 natural amino acids using conceptual tools

P. Ayers, Shubin Liu, Farnaz Heidar-Zadeh, 2022, Theoretical Chemistry Accounts.

SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

P. Ayers, Shubin Liu, Chunying Rong, 2018, Journal of Molecular Modeling.

Quantifying reactivity for electrophilic aromatic substitution reactions with Hirshfeld charge.

Shubin Liu, 2015, The journal of physical chemistry. A.

Origin and nature of bond rotation barriers: a unified view.

Shubin Liu, 2013, The journal of physical chemistry. A.

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

Shubin Liu, P. Kozlowski, Neeraj Kumar, 2012, The journal of physical chemistry letters.

UNDERSTANDING THE ROLE OF WATER IN PROMOTING E-ISOMER PRODUCTION AND PHOTOCHROMISM OF SOLID SCHIFF BASE: A DFT AND TD-DFT STUDY

Shubin Liu, Ming Lei, Aiguo Zhong, 2008 .

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

Shubin Liu, D. Yin, Qiong Xu, 2008, The journal of physical chemistry. A.

Fluorine substituents reduce charge recombination and drive structure and morphology development in polymer solar cells.

Andrew C. Stuart, John R. Tumbleston, H. Ade, 2013, Journal of the American Chemical Society.

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

Shubin Liu, Jin‐Hong Lin, Ji‐Chang Xiao, 2012, Chemical communications.

A biomimetic copper water oxidation catalyst with low overpotential.

Shubin Liu, Cheng Wang, Wenbin Lin, 2014, Journal of the American Chemical Society.

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

Shubin Liu, Jeffrey S. Johnson, Gregory R. Boyce, 2012, Organic letters.

Cavity-induced enantioselectivity reversal in a chiral metal–organic framework Brønsted acid catalyst

Shubin Liu, Cheng Wang, Wenbin Lin, 2012 .

Binuclear manganese(II) complexes in biological systems

L. Pedersen, L. Perera, Shubin Liu, 2007 .

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

Shubin Liu, J. Morken, Heather E Burks, 2007, Journal of the American Chemical Society.

Nature of Asynchronous Hydrogen Transfer in Ketone Hydrogenation Catalyzed by Ru Complex

Shubin Liu, Ming Lei, Yue Chen, 2008 .

Catalytic conjugate addition of allyl groups to styryl-activated enones.

Shubin Liu, J. Morken, J. Sieber, 2007, Journal of the American Chemical Society.

Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.

Shubin Liu, Tian Lu, Chunying Rong, 2017, Physical chemistry chemical physics : PCCP.

Access to Polycyclic Thienoindolines via Formal [2+2+1] Cyclization of Alkynyl Indoles with S8 and K2S.

Shubin Liu, Biaolin Yin, Guangwen Zhang, 2021, Organic letters.

Mechanism and Influence of Acid in Hydrogenation of Ketones by η6-Arene/N-Tosylethylenediamine Ruthenium(II)

Shubin Liu, W. Fang, Yanhui Tang, 2009 .

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

Shubin Liu, Tonglei Li, Shaoxin Feng, 2005, Journal of the American Chemical Society.

Highly porous and stable metal–organic frameworks for uranium extraction

Shubin Liu, Shubin Liu, Wenbin Lin, 2013 .

Effectively Leveraging Solar Energy through Persistent Dual Red Phosphorescence: Preparation, Characterization, and Density Functional Theory Study of Ca2Zn4Ti16O38:Pr3+

Shubin Liu, D. Yin, Liping Yu, 2010 .

Enhancing Solar Energy Conversion Efficiency: A Tunable Dual-Excitation Dual-Emission Phosphors and Time-Dependent Density Functional Theory Study

Shubin Liu, D. Yin, Shixun Lian, 2009 .

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

P. Ayers, Shubin Liu, Tonglei Li, 2009, Chemistry.

The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

Shubin Liu, Meng Li, Chunying Rong, 2022 .

Identifying Strong Covalent Interactions with Pauli Energy.

Shubin Liu, Hao Hu, Chunying Rong, 2018, The journal of physical chemistry. A.

Mechanistic Investigations into Amination of Unactivated Arenes via Cation Radical Accelerated Nucleophilic Aromatic Substitution.

David A. Nicewicz, Shubin Liu, D. Nicewicz, 2022, Journal of the American Chemical Society.

Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes.

Shubin Liu, Wen-yuan Qiu, Nengzhi Jin, 2011, Physical chemistry chemical physics : PCCP.

A Strategy for Synthesizing CaZnOS:Eu2+ Phosphor and Comparison of Optical Properties with CaS:Eu2+

Shubin Liu, Jilin Zhang, Zhongxian Qiu, 2014 .

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

Ruiqin Q. Zhang, Shubin Liu, Chunying Rong, 2016, Journal of Molecular Modeling.

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

Tian Lu, Xiaofang Cao, Shubin Liu, 2018, J. Comput. Chem..

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

Shubin Liu, Chunying Rong, T. Lu, 2019, The Journal of chemical physics.

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

P. Ayers, Shubin Liu, P. Chattaraj, 2015, Physical chemistry chemical physics : PCCP.

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

Shubin Liu, P. Geerlings, M. Alonso, 2019, Physical chemistry chemical physics : PCCP.

Catalytic mechanism for single-site water oxidation process: A theoretical study

Javier J. Concepcion, Weitao Yang, Xiangqian Hu, 2011 .

A Linear-Scaling Quantum Mechanical Investigation of Cytidine Deaminase

Weitao Yang, James P. Lewis, Shubin Liu, 1999 .

Pauli potential and Pauli charge from experimental electron density

Shubin Liu, V. Tsirelson, A. Stash, 2013 .

Nature and origin of γ-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study

Shubin Liu, Chunying Rong, Dongbo Zhao, 2019, Chemical Physics Letters.

Towards understanding proton affinity and gas-phase basicity with density functional reactivity theory

Shubin Liu, Ying Huang, Lianghong Liu, 2012 .

Simplified Models for Hardness Kernel and Calculations of Global Hardness

R. Parr, Shubin Liu, F. Proft, 1997 .

Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.

L. Pedersen, Shubin Liu, Hao Hu, 2010, The journal of physical chemistry. A.

Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels

Shubin Liu, P. Geerlings, F. Proft, 1998 .

Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

R. Parr, Shubin Liu, F. Proft, 1997 .

Second-order density-functional description of molecules and chemical changes

R. Parr, Shubin Liu, 1997 .

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

Ruiqin Q. Zhang, P. Ayers, Shubin Liu, 2017, The Journal of chemical physics.

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

Shubin Liu, Chunying Rong, Aiguo Zhong, 2007, The journal of physical chemistry. A.

Atomic and molecular exchange-correlation charges in Kohn–Sham theory

Shubin Liu, D. Tozer, Giuseppina Menconi, 2000 .

Multiscale approaches for studying energy transduction in dynein.

Timothy C Elston, Shubin Liu, Adrian W. R. Serohijos, 2009, Physical chemistry chemical physics : PCCP.

Competition and cooperativity of σ-hole and π-hole intermolecular interactions between carbon monoxide and bromopentafluorobenzene

Shubin Liu, Da‐Gang Zhou, Weichun Ye, 2016 .

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

Shubin Liu, Chunying Rong, T. Lu, 2015, The journal of physical chemistry. A.

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

Shubin Liu, 2014, The Journal of chemical physics.

A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

Shubin Liu, P. Chattaraj, Chunying Rong, 2019, Theoretical Chemistry Accounts.

Conditions for Accurate Description of the Electron Density of Atoms and Molecules

Shubin Liu, 2006 .

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Fisher information and steric effect: study of the internal rotation barrier of ethane.

J. S. Dehesa, J. C. Angulo, Shubin Liu, 2011, The journal of physical chemistry. A.

Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study

Shubin Liu, Chunying Rong, Dongbo Zhao, 2022, Molecular Physics.

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

Shubin Liu, Panpan Zhou, Chunying Rong, 2016, The journal of physical chemistry. A.

Local coordinate, wave vector, Fisher and Shannon information in momentum representation

E. Romera, Á. Nagy, Shubin Liu, 2013 .

Alternative definition of exchange-correlation charge in density functional theory

Paul W. Ayers, Shubin Liu, Robert G. Parr, 1999 .

Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study

P. Ayers, Shubin Liu, Dongbo Zhao, 2023, Molecules.

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

Shubin Liu, Shubin Liu, 2007, The Journal of chemical physics.

Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Shubin Liu, Chunying Rong, Dongbo Zhao, 2020 .

Rényi Entropy, Tsallis Entropy and Onicescu Information Energy in Density Functional Reactivity Theory

Shubin Liu, Chunying Rong, T. Lu, 2015 .

On the Stability of "No--Pair Ferromagnetic" Lithium Clusters.

Shubin Liu, L. Rincón, C. Zambrano, 2019, The journal of physical chemistry. A.

Origin of anomeric effect: a density functional steric analysis.

Shubin Liu, Aiguo Zhong, Ying Huang, 2011, The Journal of chemical physics.

Steric effect: a quantitative description from density functional theory.

Shubin Liu, 2007, The Journal of chemical physics.

Anomeric effect revisited: Perspective from information-theoretic approach in density functional reactivity theory

Shubin Liu, Chunying Rong, T. Lu, 2017 .

Sensitivity of Molecular Packing and Photovoltaic Performance to Subtle Fluctuation of Steric Distortions within D–A Copolymer Backbones

Shubin Liu, S. Xiao, Xinhui Lu, 2018, ACS Applied Energy Materials.

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

Shubin Liu, Wenbin Lin, C. Abney, 2013, The journal of physical chemistry. A.

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.

Shubin Liu, P. Chattaraj, Chunying Rong, 2019, The journal of physical chemistry. A.

Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach

Shubin Liu, Chunying Rong, Aiguo Zhong, 2018, ACS omega.

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

A. Kleinhammes, Yue Wu, Shubin Liu, 2015, The journal of physical chemistry letters.

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

P. Ayers, Shubin Liu, Chunying Rong, 2015, Physical chemistry chemical physics : PCCP.

Quantifications and Applications of Relative Fisher Information in Density Functional Theory.

Shubin Liu, Chunying Rong, T. Lu, 2021, The journal of physical chemistry. A.

Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study

Shubin Liu, Chunying Rong, T. Lu, 2018 .

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

Shubin Liu, P. Chattaraj, Chunying Rong, 2017, Physical chemistry chemical physics : PCCP.

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

Shubin Liu, D. Ess, C. Schauer, 2011, The journal of physical chemistry. A.

Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory

P. Ayers, Shubin Liu, Tonglei Li, 2009 .

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

P. Ayers, Shubin Liu, Tonglei Li, 2009, The Journal of chemical physics.

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

Shubin Liu, D. Yin, Shixun Lian, 2006, The Journal of chemical physics.

Hund’s multiplicity rule: a unified interpretation

Shubin Liu, W. Langenaeker, 2003 .

A novel interpretation of Hund's rule for two-electron molecular systems

Shubin Liu, Yu-Xin Yu, 1991 .

Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent.

L. Pedersen, Shubin Liu, Sangwook Wu, 2010, International journal of quantum chemistry.

Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.

L. Pedersen, N. Govind, Shubin Liu, 2008, The Journal of chemical physics.

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

Shubin Liu, Chunying Rong, T. Lu, 2022 .

Conformational changes for porphyrinoid derivatives: an information-theoretic approach study

Shubin Liu, Meng Li, Chunying Rong, 2021, Theoretical Chemistry Accounts.

Principle of Chirality Hierarchy in Three-Blade Propeller Systems.

Shubin Liu, 2021, The journal of physical chemistry letters.

Homochirality Is Originated from Handedness of Helices.

Shubin Liu, 2020, The journal of physical chemistry letters.

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

Shubin Liu, Chunying Rong, Dongbo Zhao, 2019, The journal of physical chemistry letters.

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

Shubin Liu, Chunying Rong, Dongbo Zhao, 2018, Physical chemistry chemical physics : PCCP.

Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theory

Shubin Liu, Chunying Rong, T. Lu, 2017 .

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

Shubin Liu, C. Schauer, 2015, The Journal of chemical physics.

Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.

Shubin Liu, Chunying Rong, T. Lu, 2014, The Journal of chemical physics.

Regioselectivity of Catechol O-Methyltransferase Confers Enhancement of Catalytic Activity.

N. Dokholyan, Shubin Liu, Douglas Tsao, 2011, Chemical physics letters.

Quantifying steric effect with experimental electron density.

Shubin Liu, V. Tsirelson, A. Stash, 2010, The Journal of chemical physics.

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

Shubin Liu, Chunying Rong, T. Lu, 2018, ACS omega.

Recurrent generation of approximate functionals in density functional theory

Shubin Liu, 2002 .

Information conservation principle determines electrophilicity, nucleophilicity, and regioselectivity.

Shubin Liu, T. Lu, Chu Rong, 2014, The journal of physical chemistry. A.

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

Shubin Liu, W. J. Fan, R. Q. Zhang, 2007, J. Comput. Chem..

Uniqueness and asymptotic behavior of the local kinetic energy

Shubin Liu, Zhong-Zhi Yang, Yan Alexander Wang, 1996 .

Conceptual density functional theory: status, prospects, issues

Shubin Liu, Alejandro Toro-Labbé, Paul Geerlings, 2020, Theoretical Chemistry Accounts.

Identity for Kullback-Leibler divergence in density functional reactivity theory.

Shubin Liu, 2019, The Journal of chemical physics.

Atomic correlation energy from the electron density at the nucleus.

R. Parr, Shubin Liu, 2007, The journal of physical chemistry. A.

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

Shubin Liu, P. Geerlings, M. Alonso, 2020, Physical chemistry chemical physics : PCCP.

Local Temperature as a Chemical Reactivity Descriptor.

Shubin Liu, P. Chattaraj, Chunying Rong, 2021, The journal of physical chemistry letters.

Ionization of glycans from alkali metal salt-impregnated paper.

Shubin Liu, M. Ma, H. Zuilhof, 2021, Talanta.

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

Nikolay V. Dokholyan, Alexander Tropsha, Shubin Liu, 2012, J. Chem. Inf. Model..

Synthesis and characterization of porphyrin–pyrene hybrids

Weihua Zhu, Shubin Liu, Tingting Gu, 2020 .

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

Shubin Liu, Chunying Rong, Aiguo Zhong, 2008, Journal of Physical Chemistry A.

Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex.

Shubin Liu, Chunying Rong, Ming Lei, 2023, Inorganic Chemistry.

Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures.

Shubin Liu, Chunying Rong, Meng Li, 2021, The journal of physical chemistry. A.

Quantifying Frustrations for Molecular Complexes with Noncovalent Interactions.

Shubin Liu, Chunying Rong, 2021, The journal of physical chemistry. A.

On the negative cooperativity of argon clusters containing one lithium cation or fluorine anion

Shubin Liu, Chunying Rong, Dongbo Zhao, 2019, Chemical Physics Letters.

Importance of Nucleophilicity of Chain-Transfer Agents for Controlled Cationic Degenerative Chain-Transfer Polymerization

Shubin Liu, W. You, Joji Tanaka, 2020 .

Necessary and sufficient conditions for the N-representability of density functionals

P. Ayers, Shubin Liu, 2007 .

Density functional steric analysis of linear and branched alkanes.

Shubin Liu, D. Ess, F. de Proft, 2010, The journal of physical chemistry. A.

Shannon Entropy and Fisher information from a Non-Born Oppenheimer Perspective.

Shubin Liu, L. Rincón, F. J. Torres, 2019, The journal of physical chemistry. A.

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms.

P. Ayers, Shubin Liu, P. Zhou, 2012, Physical chemistry chemical physics : PCCP.

Local wave-vector, Shannon and Fisher information

Á. Nagy, Shubin Liu, 2008 .

Conjugated Polymer Based on Polycyclic Aromatics for Bulk Heterojunction Organic Solar Cells: A Case Study of Quadrathienonaphthalene Polymers with 2% Efficiency

Andrew C. Stuart, Shubin Liu, S. Xiao, 2010 .

The internal polarization basis set: A note of the force‐adapted ab initio calculation

Shubin Liu, Zhou Peng, 1991 .

Information-Theoretic Approach in Density Functional Reactivity Theory

Shubin Liu, 2015 .

A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules

Shubin Liu, Meng Li, P. Chattaraj, 2021, Chemical Reactivity in Confined Systems.

The Synergetic and Multifaceted Nature of Carbon‐Carbon Rotation Reveals the Origin of Conformational Barrier Heights with Bulky Alkane Groups

Shubin Liu, Meng Li, Chunying Rong, 2022, Journal of Physical Organic Chemistry.

Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study.

Shubin Liu, Meng Li, Chunying Rong, 2023, Physical chemistry chemical physics : PCCP.

Topological analysis of information-theoretic quantities in density functional theory.

Wenjian Liu, P. Ayers, Shubin Liu, 2023, Journal of Chemical Physics.

Catalytic, Asymmetric Michael-Aldol Annulations via a Stereodivergent/Stereoconvergent Path Operating under Curtin-Hammett Control.

Shubin Liu, Jeffrey S. Johnson, Pedro de Jesús Cruz, 2023, Journal of the American Chemical Society.

Quantifying energetic information in density functional theory.

Shubin Liu, 2022, The Journal of chemical physics.

Steric charge.

Shubin Liu, Chunying Rong, T. Lu, 2018, Physical chemistry chemical physics : PCCP.

Spanning set of silica cluster isomer topologies from QTAIM.

Shubin Liu, Samantha Jenkins, Chunying Rong, 2011, The journal of physical chemistry. A.

What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study

Shubin Liu, Dongbo Zhao, Xin He, 2023, Theoretical Chemistry Accounts.

A biomimetic copper water oxidation catalyst with low overpotential.

Shubin Liu, Cheng Wang, Wenbin Lin, 2014, Journal of the American Chemical Society.

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

Shubin Liu, W. Fang, Ming Lei, 2009, The journal of physical chemistry. B.

Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation.

Weitao Yang, Shubin Liu, Hao Hu, 2023, Journal of chemical theory and computation.

Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study

Shubin Liu, Meng Li, P. Chattaraj, 2020, Frontiers in Chemistry.

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

Shubin Liu, Chunying Rong, T. Lu, 2015, The journal of physical chemistry. A.

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

N. Govind, Shubin Liu, 2008, The journal of physical chemistry. A.

Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density

Á. Nagy, R. Parr, Shubin Liu, 2000 .

Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.

Shubin Liu, Chunying Rong, T. Lu, 2017, Physical chemistry chemical physics : PCCP.

Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities

R. Parr, Shubin Liu, 1999, J. Comput. Chem..

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

Shubin Liu, Y. Sung, Dongho Kim, 2015, Chemistry.

Local temperature in an electronic system.

Parr, Nagy, Á. Nagy, 1996, Physical review. A, Atomic, molecular, and optical physics.