Faculty Profile

Gregory Tschumper
Professor of Chemistry and Biochemistry
Phone Number: (662)915-5331
Email: tschumpr@olemiss.edu
http://quantum.chem.olemiss.edu/

Key Words: computational chemistry, hydrogen bonding, van der Waals forces, non-covalent interactions, physical chemistry, theoretical chemistry

Research Description: CHEMISTRY WITHOUT CHEMICALS

I often describe my research as 'chemistry without chemicals' because our work utilizes physics, mathematics and high performance computing to gain insight into important chemical problems instead of performing experiments in a lab. We compute/model/simulate the structures, energetics and other properties of molecules as well as chemical processes by using computers to numerically solve the quantum mechanical electronic Schrödinger equation.

Research projects in my group span a very diverse range of topics and often involve collaborations with experimental groups in all areas of chemistry (physical, organic, inorganic, bio, polymer and (nano)materials chemistry). Many of these projects relate to the subtle interactions between molecules (hydrogen bonding, van der Waals interactions, London dispersion forces, π-type interactions, etc.).

  • Structures, energetics and spectroscopic signatures of water clusters
  • π-type stacking interactions in proteins
  • Hydration and cluster formation of important atmospheric species (CO2, Cl, etc.)
  • Solvent stabilized radical anions whose parent neutral molecules have negative electron affinities
  • Acid dissociation in micro-hydrated environments
Some other examples of research projects in my group include:
  • Spectroscopic identification of the decomposition products of common explosives
  • Computationally informed design of building blocks synthesis for use in organic solar cells (collaboration with Dr. Jared Delcamp)
  • Computationally informed design of organic materials and electronic devices (collaboration with Dr. Davita Watkins)
  • Spectroscopic characterization of high energy density materials (explosives, propellants, etc.)

Honors Theses:

Wang, Qihang (2022) Relative energy Comparison for Various Water Clusters using MP2, df-MP2, and CCSD(T):MP2 Methods (full text)

Huynh, Rachel Ngoc (2022) Microhydration of the Superhalogen Beryllium Trifluoride Anion, BeF3_(H2O)n=1-3

Yang, Johnny (2021) A Theoretical Study of Synchronous Proton Transfer in (HF)n, (H2O) n, and (HCl) n Where n = 3, 4, 5 (full text)

Abdo, Yasmeen (2019) Structures, Energetics, and Vibrational Frequencies of Microhydrated Hexafluorophosphate, PF6_(H2O)n=1,2 from DFT and Ab Initio Computations (full text)

Rader, Caroline Anne (2019) Benchmark Structures and Harmonic Vibrational Frequencies of Hydrated Halide Ions: X– (H2O)n, X = F, Cl, Br, and I (where n = 1 – 4) (full text)

Rock, Carly A. (2019) Solvation of Isoelectronic Halide and Alkali Metal Ions by Noble Gas Atoms (full text)

Lee, Suhwan Paul (2018) Energetics and Vibrational Signatures of Nucleobase Argyrophilic Interactions (full text)

Pittman, Katarina M. (2018) Computational Investigation on Electronic Structures and Properties of 4,6-Bis(Nitroimino)-1,3,5-Triazinan-2-One: An Insensitive Munitions Compound (full text)

Reed, Hailey (2018) Investigation of Vibrational Signatures Of Nitrobenzenes Enhanced By Argyrophilic Interactions (full text)

Cline, Laura (2016) Conformational Analysis of a Furan, Thiophene Alternating ? System. (full text)

Hugo, Emily N. (2016) A Computational Study of High Energy Density Materials and Their Detection Using Surface-Enhanced Raman Spectroscopy. (full text)

Ezell, Lance R (2014) Non-Covalent Interactions, Dative Bonding, and Electron Affinities: A Multi-Method Computational Study of Boron Tetrahalides. (full text)

Hardwick, Amanda (2014) On Harmonic Vibrational Frequency Convergence to the Complete Basis Set Limit in Water Dimers and Hydrogen Fluoride Dimers. (full text)

Holy, Christina M. (2014) Anchoring the Potential Energy Surfaces of Homogenous and Heterogenous Dimers of Formaldehyde and Thiofomaldehyde. (full text)

Thorne, Cara M. (2014) Evaluating the Efficacy of Small Basis Sets and the Counterpoise Procedure to Reproduce Complete Basis Set Limit Higher-Order Correlation Corrections for Weakly Bound Molecular Clusters. (full text)

Howard, James Coleman (2011) "Structures, Energetics and Vibrational Spectra of Hydrated Pyrimidine"

Smith, Joshua Ryan (2011) "A Comparison and Cooperative Utilization of Muller-Plesset perturbation theory and B3LYP Density Functional Theory on Weakly Bound Structures" (full text)

Renault, Macey Leigh (2008) "Examination of Cooperative Effects in Pi-Stacking"

Elsohly, Adel Mahmoud (2007) "Computtional and ESR Studies of Per uorocycloalkanes: Reliable Electron Affinities and Structures Determined from 13C and 19F Hyperfine Coupling Constants"