Area of research
Electronic, Optical and Magnetic Materials · Atomic and Molecular Physics, and Optics
Research interest
Research interests include Chemistry, Physics, Atomic orbital, Density functional theory, Excited state, and Hamiltonian (control theory).
A trimetallic bismuth(I)-based allyl cation
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities
Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Comprehensive Studies of Magnetic Transitions and Spin–Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh<sub>3</sub>)<sub>2</sub>I<sub>2</sub>
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]
Strong Electronic and Magnetic Coupling in M<sub>4</sub> (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers
Magnetic Properties and Electronic Structure of the <i>S</i> = 2 Complex [Mn<sup>III</sup>{(OPPh<sub>2</sub>)<sub>2</sub>N}<sub>3</sub>] Showing Field-Induced Slow Magnetization Relaxation
A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge
Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO<sub>2</sub> Reduction
Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)<sub>4</sub>]<sup>2–</sup> Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method
Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes
Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons
Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen(I)‐Komplexes mit 15 Valenzelektronen
Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes
In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes
Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol
Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni<sup>II</sup>Se<sub>4</sub> Coordination Complex
Identification of a spin-coupled Mo(<scp>iii</scp>) in the nitrogenase iron–molybdenum cofactor
Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency
The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry
Hydrogen Bond Network between Amino Acid Radical Intermediates on the Proton-Coupled Electron Transfer Pathway of<i>E. coli</i>α2 Ribonucleotide Reductase
Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure