Yibo Lei

QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods

High-throughput screening to identify two-dimensional layered phase-change chalcogenides for embedded memory applications

Tuning Catalyst-Free Photocontrolled Polymerization by Substitution: A Quantitative and Qualitative Interpretation

iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces

iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces

The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking

A Radical-Initiated Fragmentary Rearrangement Cascade of Ene-Ynamides to [1,2]-Annulated Indoles via Site-Selective Cyclization

BDF: A relativistic electronic structure program package

Photorelaxation Pathways of 4-(N,N-Dimethylamino)-4′-nitrostilbene Upon S1 Excitation Revealed by Conical Intersection and Intersystem Crossing Networks

Conversion of two stereocenters to one or two chiral axes: atroposelective synthesis of 2,3-diarylbenzoindoles

Unraveling the Emission Mechanism of Radical-Based Organic Light-Emitting Diodes

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Enantioselective Total Synthesis of Pseudopteroxazole and Ileabethoxazole

Development of Xi'an-CI package – applying the hole–particle symmetry in multi-reference electronic correlation calculations

Further development of SDSPT2 for strongly correlated electrons

Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: <i>Cis</i>↔<i>Trans</i> Azobenzene Photoisomerization

Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation

Encapsulation of Halocarbons in a Tetrahedral Anion Cage

Photo-induced 1,3-cyclohexadiene ring opening reaction: Ab initio on-the-fly nonadiabatic molecular dynamics simulation

The Effect of the Spacer of Bis(biurea) Ligands on the Structure of A₂L₃‐type (A=anion) Phosphate Complexes

Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation

A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran

Tetrahedral Anion Cage: Self‐Assembly of a (PO₄)₄L₄ Complex from a Tris(bisurea) Ligand

Tetrahedral Anion Cage: Self‐Assembly of a (PO₄)₄L₄ Complex from a Tris(bisurea) Ligand