Qunchao S. Fan

Key Laboratory Of High Performance Scientific Computation
Chengdu, 610039, China

Last Updated: 09/26/2026

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Found 32 publications

Effects of Increased Ligand Fields of the Second- and Third-Row Transition Metals on the Preferred Structures of Sandwich Compounds of Stoichiometry C12H12M.

Effects of Increased Ligand Fields of the Second- and Third-Row Transition Metals on the Preferred Structures of Sandwich Compounds of Stoichiometry C12H12M.

Journal: Organometallics

Published: June 04, 2026

Accelerating the Design of High-Entropy Alloys for Hydrogen Storage via Generative Adversarial Networks.

Accelerating the Design of High-Entropy Alloys for Hydrogen Storage via Generative Adversarial Networks.

Journal: Inorganic chemistry

Published: April 06, 2026

Electron scattering on carbon monoxide: An optimization of target molecular orbitals.

Electron scattering on carbon monoxide: An optimization of target molecular orbitals.

Journal: The Journal of chemical physics

Published: October 17, 2025

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand.

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand.

Journal: Molecules (Basel, Switzerland)

Published: October 13, 2024

Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of C12H12M (M = Ti-Ni).

Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of C12H12M (M = Ti-Ni).

Journal: Organometallics

Published: May 16, 2024

Alkyne dichotomy and hydrogen migration in binuclear cyclopentadienylmetal alkyne complexes.

Alkyne dichotomy and hydrogen migration in binuclear cyclopentadienylmetal alkyne complexes.

Journal: RSC advances

Published: February 23, 2024

Prediction of vibrational spectrum and thermodynamic properties for phosphorus mononitride.

Prediction of vibrational spectrum and thermodynamic properties for phosphorus mononitride.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: July 24, 2023

Achieving vibrational energies of diatomic systems with high quality by machine learning improved DFT method.

Achieving vibrational energies of diatomic systems with high quality by machine learning improved DFT method.

Journal: RSC advances

Published: November 30, 2022

Theoretical study on the vibrational spectra and potential energy curves for SiC (X3Π) and SiS (X1Σ+) molecules.

Theoretical study on the vibrational spectra and potential energy curves for SiC (X3Π) and SiS (X1Σ+) molecules.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: September 27, 2022

Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes.

Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes.

Journal: The journal of physical chemistry. A

Published: January 13, 2022

A data- and model-driven strategy for the evaluation of the experimental transition lines: Theoretical prediction for the ground state of 12C16O.

A data- and model-driven strategy for the evaluation of the experimental transition lines: Theoretical prediction for the ground state of 12C16O.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: April 03, 2021

Study on potential energy curves and ro-vibrational energies of DT, HT and T2 molecules.

Study on potential energy curves and ro-vibrational energies of DT, HT and T2 molecules.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: March 24, 2021

Showing 1-12 of 32

Last Updated: 09/26/2026