已发表成果:
WOK 论文 17 篇;中文核心 1 篇;
Mechanism of photocatalyzed imine conversion: a relay process of sequential energy transfer, single electron transfer and proton transfer
Implementation of molecular symmetry in valence bond calculation
Metal-Ligand Bonds in Rare Earth Metal-Biphenyl Complexes
lambda-DFCAS: A Hybrid Density Functional Complete Active Space Self Consistent Field Method
A Valence-Bond-Based Multiconfigurational Density Functional Theory: The lambda-DFVB Method Revisited
Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study
Novel implementation of seniority number truncated valence bond methods with applications to H22 chain
lambda-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter
Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling
Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation-pi Interactions
Hamiltonian Matrix Correction Based Density Functional Valence Bond Method
XMVB 2.0: A new version of Xiamen Valence Bond program
Nonorthogonal orbital based n -body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference
VBEFP/PCM: A QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution
How Solvent Influences the Anomeric Effect: Roles of Hyperconjugative versus Steric Interactions on the Conformational Preference
DFVB: A Density-Functional-Based Valence Bond Method
VBEFP: A valence bond approach that incorporates effective fragment potential method
基于完全活性空间自洽场的杂化多组态密度泛函方法λ-DFCAS(英文)
高等学校化学学报,0251-0790,2021-07-09.