BDF: A relativistic electronic structure program package

Yong Zhang, Bingbing Suo, Zikuan Wang, +14

The Journal of Chemical Physics

EngineeringComputational ChemistryStrongly Correlated Electron SystemsChemistryElectronic Excited State +14

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

Yulong Hu, Zhe Wang, Hui Yang, +4

Chemical Science

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

Le Yu, Chao Xu, Yibo Lei, +2

Physical Chemistry Chemical Physics

Ultrafast excited-state dynamics of tetraphenylethylene studied by semiclassical simulation

G. Zhao, Keli Han, Yibo Lei, +1

The Journal of Chemical Physics

Encapsulation of Halocarbons in a Tetrahedral Anion Cage

Dong Yang, Jie Zhao, Yanxia Zhao, +9

Angewandte Chemie International Edition

Materials ScienceInorganic ChemistryHalogenationEngineeringCaged Supramolecular Systems +12

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

Biao Wu, Fengjuan Cui, Yibo Lei, +6

Angewandte Chemie International Edition

Inorganic CompoundInorganic ChemistryEngineeringBiochemistryNatural Sciences +10

Further development of SDSPT2 for strongly correlated electrons

Yibo Lei, Wenjian Liu, Mark R. Hoffmann

Molecular Physics

Spectral TheoryEngineeringPerturbation MethodPhysicsZeroth-order Hamiltonian +10

Activation of alkynes by an α-diimine-stabilized Al–Al-bonded compound: insertion into the Al–Al bond or cycloaddition to AlN2C2 rings

Yanxia Zhao, Yanyan Liu, Yibo Lei, +2

Chemical Communications

Detailed Dynamics of the Nonradiative Deactivation of Adenine: A Semiclassical Dynamics Study

Yibo Lei, Shuai Yuan, Yusheng Dou, +2

The Journal of Physical Chemistry A

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

Ling Yue, Le Yu, Chao Xu, +3

ChemPhysChem

EngineeringComputational ChemistryChemistryElectronic Excited StateMolecular Dynamics +15