Daniel Devore, Ph.D. Chemistry, B.S Mathematics
Postdoctoral Researcher in Matthews lab
Southern Methodist University, Dallas, TX
ddevore@mail.smu.edu ddevorecollege1@gmail.com
LinkedIn: linkedin.com/in/daniel-devore
ORCID: 0000-0002-5753-4260
GitHub: https://github.com/daniel-devore
NEWS!
- I presented a talk titled "Applying Tensor Decomposition to Open-Shell CCSD(T)" at the IUPAP CCP2025 conference in November 2025.
- I participated in the IBM Quantum Qiskit Global Summer School 2025 in August 2025.
- I presented a poster titled "Scaling Reduction in Open-Shell CCSD(T) through Tensor Decomposition" at the SETCA 2025 conference in Memphis, TN on May 9, 2025.
- I presented the talk titled "Pursuing Rank-Reduced CCSD(T) for Open-Shell Systems" at the ACS DFW MiM meeting at East Texas A&M on April 26, 2025.
- I presented a poster titled "Diagrammatic Approach to Rank-Reduced CCSD(T) for Open-Shell Systems" at the SMU Research and Innovation Week on April 2, 2025.
- I will be presenting a talk about predicting halogen bonds through ML at SWRM 2024 in Waco, TX on Oct. 4, 2024
- Started a Postdoctoral position in the Matthews lab at SMU on May 28, 2024!!
Interests
Excited State Chemistry
- Using TD-DFT to explain excited state properties in materials and supramolecular structures
Tensor Decomposition
- Using tensor decomposition methods to reduce the overall scaling of coupled cluster methods
Sigma-Hole Catalysis
- Using the sigma-hole to catalyze reactions aiding in materials creation or redox chemistry (e.g., CO2 reduction)
Small Molecule, Non-covalent Interactions
- Halogen bonding, hydrogen bonding, chalcogen bonding, etc.
- Using DFT and ab initio methods to study fundamental interactions
Skills
- Expertise in Quantum Software Packages
- Gaussian, Psi4, Orca, CFOUR
- Quantum Chemistry Software Developer
- CFOUR
- Expertise in Molecular Viewers
- GaussView, VMD, Avogadro, Vesta, IQmol, JMol
- Expertise in Data Analysis Software
- Multiwfn, DataGraph, LModeA
- Expertise in Bader-based QTAIM frameworks
- Expertise in ab initio and density functional theory (DFT) and their application for structural elucidation, energetic analysis, and simulation of harmonic vibrational, electronic, and vibronic spectroscopies for ground- and excited-state species
- Proficient in shell scripting for file and data extraction and manipulation
- Bash, zsh
- Expertise in scientific programming language for data storage, manipulation, and visualization
- Python
- Proficient in scientific programming language for data storage and manipulation
- C++
- Proficient with user administration tools for local desktop and remote compute cluster and server environments
- Proficient with resource allocators and job schedulars
- PBS, Torque
