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Hire Dr. Guojin C.

Hong Kong

USD 60 /hr

DFT & Computational Chemistry Consultant | Clear Deliverables, Fast Turnaround

Profile Summary

I provide professional DFT and computational chemistry services for research groups and R&D teams who need clear, reliable results rather than exploratory discussions. My work focuses on well-defined computational tasks with explicit deliverables, including: • Geometry optimization and energy calculations • DOS / PDOS analysis with interpretation • Reaction energy profiles and transition state analysis • Clear, concise PDF summary reports explaining methods, results, and limitations I have extensive experience with both molecular and periodic systems, and I emphasize reproducibility, transparent assumptions, and on-time delivery. Typical deliverables include: • Input/output files • Plots (DOS, PDOS, energy profiles) with annotations • A short technical report suitable for internal review or project documentation I prefer fixed-scope projects with clear objectives and timelines, and I am happy to clarify requirements before starting to ensure efficient collaboration.

Subject Matter Expertise

• ☆ Quantum Chemistry
• ☆ Computational Chemistry
• ☆ Data Analysis
• ☆ Machine Learning

Services

• Writing
• Research
• Data & AI

Writing Technical Writing

Research Technology Scouting

Data & AI Predictive Modeling, Statistical Analysis

Work Experience

AssociateProfessor

Shanxi Universtiy

July 2014 - Present

Education

PhD (Chemistry)

University of Chinese Academy of Sciences

August 2009 - July 2012

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Sheng‐Jie Lu, Guo‐Jin Cao, Zhao‐Ou Gao (2025). The Role of Gold in Modifying the Structural Stabilities, Superhalogen Properties, and Double Aromaticity of Cyclic Carbon Clusters: Insights From AuC20− and AuC20 . Journal of Computational Chemistry.

Guo‐Jin Cao (2025). Advancements in Machine Learning Predicting Activation and Gibbs Free Energies in Chemical Reactions . International Journal of Quantum Chemistry.

Guo-Jin Cao (2024). Structural and Electronic Properties of U5M+ and T5M+ (U = Uracil, T = Thymine, M = Ag and Au) Cluster Cations . Crystals.

Guo-Jin Cao (2024). Structural and Electronic Properties of U5M+ and T5M+ (U = Uracil, T = Thymine, M = Ag and Au) Cluster Cations . Crystals.

Sheng-Jie Lu, Xi-Ling Xu, Guo-Jin Cao, Hong-Guang Xu, Wei-Jun Zheng (2018). Structural evolution and bonding properties of BSin−/ (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations . The Journal of Chemical Physics.

Guo-Jin Cao(2018). A dinuclear Cu(i)-mediated complex: Theoretical studies of the G2Cu24+ cluster ion . The Journal of Chemical Physics. 149. (14). p. 144308. {AIP} Publishing

Xi-Ling Xu, Bin Yang, Zhi-You Wei, Guo-Jin Cao, Hong-Guang Xu, Wei-Jun Zheng(2018). Structural and bonding properties of Cu3O3− and Cu3O4− clusters: anion photoelectron spectroscopy and density functional calculations . Physical Chemistry Chemical Physics. 20. (31). p. 20622--20628. Royal Society of Chemistry ({RSC})

PREPRINT

Guo-Jin Cao (2024). Accurately estimating activation energies by leveraging neural network methods and a large dataset .

Guo-Jin Cao, Sheng-Jie Lu (2024). Precise estimation of activation energies in gas-phase chemical reactions via artificial neural network .

Guo-Jin Cao, Sheng-Jie Lu (2024). Precise estimation of activation energies in gas-phase chemical reactions via artificial neural network .

Guo-Jin Cao (2024). Machine Learning Strategies for Forecasting Discharge Capacity in Lithium-Ion Batteries with NCM Layered Cathode Material .