Shuhua Li
0000-0001-6756-057X
Nanjing University
216 papers found
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Retrosynthesis Zero: Self-Improving Global Synthesis Planning Using Reinforcement Learning
Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems
Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems
Cluster-in-Molecule Local Correlation Method for Dispersion Interactions in Large Systems and Periodic Systems
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules
Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems
Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions
Magnetoelectricity-Mediated Tunable Absorption and Release of Peroxide Dianions
Mechanistic Insights into the Metal‐Free Deoxygenative Borylation of Ketones and Aldehydes with Bis(catecholato)diborane
Direct synthesis of sila-benzoazoles through hydrosilylation and rearrangement cascade reaction of benzoazoles and silanes
Accurate and efficient prediction of vibrational circular dichroism spectra of condensed-phase systems with the generalized energy-based fragmentation method
Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach
Photo-controllable heterostructured crystals of metal–organic frameworksviareversible photocycloaddition
Pyridine‐Boryl Radical Mediated Decarboxylative Homolytic Substitution of N‐hydroxyphthalimide Ester with Ar2X2 (X=S, Se)
Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions
Light-Induced Tunable Ferroelectric Polarization in Dipole-Embedded Metal–Organic Framework
Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems
Efficient Implementation of Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Strongly Correlated Systems
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