Wenjian Liu

48PUBLICATIONS
39CO-AUTHORS
Theoretical quantum chemistryComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Electrical energy generation (incl. renewables, excl. photovoltaics)Formal methods for softwareCatalysis and mechanisms of reactions
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Publications (48)

|Aug 08, 2026
PASPT2: A Size-Extensive and Size-Consistent Partial-Active-Space Multistate Multireference Second-Order Perturbation Theory for Strongly Correlated Electrons.

|Jun 22, 2026
AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for Simulation of X-Ray Absorptions.

|Mar 27, 2026
Hydrogen evolution electrocatalysts in high-fold degenerate topological semimetals with chiral structures.

Yan Wang, Heshan Yu, Qiunan Xu

|Mar 23, 2026
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase.

Qingpeng Wang, Ning Zhang, Wenjian Liu

|Jan 16, 2026
Theoretical investigation of the excited-state dynamics in the CH4 + O(3P) → CH3 + OH reaction.

Haohan Xie, Zexing Qu, Huiling Liu

|Dec 15, 2025
Distinguishing Aromaticity from Antiaromaticity with Information-Theoretic and Energetic Information Quantities and Their Links to Molecular Properties.

Xin He, Wenjian Liu, Paul W Ayers

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Frequent Collaborators

7 joint publications

Chenyu Wu

6 joint publications

Hao Wang

6 joint publications

Ning Zhang

5 joint publications

Shubin Liu