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

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

(2015) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Wenjie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantifying Reactivity for Electrophilic Aromatic Substitution Reactions with Hirshfeld Charge

(2015) Shubin Liu   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2015) Chunying Rong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2014) Shubin Liu   JOURNAL OF CHEMICAL PHYSICS

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

(2014) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT-steric-based energy decomposition analysis of intermolecular interactions

(2014) Dong Fang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Origin and Nature of Bond Rotation Barriers: A Unified View

(2013) Shubin Liu   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2013) DONGBO ZHAO et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

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

(2012) Ying Huang et al.   CHEMICAL PHYSICS LETTERS

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

(2012) Neeraj Kumar et al.   Journal of Physical Chemistry Letters

Weak Antiferromagnetic Coupling via a Superexchange Interaction between Mn(II)–Mn(II) Ions: A QM/MM Study of the Active Site of Human Cytosolic X-Propyl Aminopeptidase P

(2012) Sangwook Wu et al.   Journal of Physical Chemistry Letters

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

(2012) Panpan Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pauli potential and Pauli charge from experimental electron density

(2012) Vladimir G. Tsirelson et al.   Computational and Theoretical Chemistry

Origin of anomeric effect: A density functional steric analysis

(2011) Ying Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids

(2011) Ying Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions

(2011) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule

(2011) Steven K. Burger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Rodolfo O. Esquivel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantifying steric effect with experimental electron density

(2010) Vladimir G. Tsirelson et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Steric Analysis of Linear and Branched Alkanes

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase

(2010) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular acidity: A quantitative conceptual density functional theory description

(2009) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Steric Effect: Partitioning in Atomic and Functional Group Contributions

(2009) Miquel Torrent-Sucarrat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals

(2009) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane andn-Butane

(2008) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A