Shuhua Li
0000-0001-6756-057X
Nanjing University
216 papers found
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A Theoretical Study of the Mechanism of Phosphine-Catalyzed Hydroalkoxylation of Methyl Vinyl Ketone
Theoretical Study toward Understanding the Catalytic Mechanism of Pyruvate Decarboxylase
Theoretical Study on the Photolysis Mechanism of 2,3-Diazabicyclo[2.2.2]oct-2-ene
Theoretical Study toward Understanding Ultrafast Internal Conversion of Excited 9H-Adenine
An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules
Mechanism of Ruthenium-Catalyzed Alder Ene-Type Reaction: A Theoretical Study
A localized molecular-orbital assembler approach for Hartree–Fock calculations of large molecules
A multireference configuration interaction method based on the separated electron pair wave functions
Mechanism of H2O2 Dismutation Catalyzed by a New Catalase Mimic (a Non-Heme Dibenzotetraaza[14]annulene−Fe(III) Complex): A Density Functional Theory Investigation
Density Functional Study on the Mechanisms of the Reactions of Gas-Phase OsOn+ (n = 1−4) with Methane
Block-correlated coupled cluster theory: The general formulation and its application to the antiferromagnetic Heisenberg model
Divide-and-conquer local correlation approach to the correlation energy of large molecules
A Quick Estimate of the Correlation Energy for Alkanes
Dehydrogenation of Methane by Gas-Phase Os + : A Density Functional Study
Effects of Substitution on the Singlet−Triplet Energy Splittings and Ground-State Multiplicities of m -Phenylene-Based Diradicals: A Density Functional Theory Study
The Valence Bond Calculations on Conjugated Hydrocarbons of Medium to Infinite Sizes
A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase
Substituent effect of the spin-coupling constant through m-phenylene in m-xylylene and its derivatives
Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method
An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines
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