Computational Chemistry Group

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids — It is well known that the physical properties of a fluid can change profoundly, and often non-trivially, when placed in a confined environment. Only for the simplest of fluids do there exist … Density Functional Tight Binding Methods — Density Functional Tight Binding (DFTB) methods have been shown to be capable of producing reliable molecular structures and energetics at a significantly reduced computational cost. The … Explosives Decomposition Chemistry — High-energy materials are commonly used as military explosives and as advanced propellants. The detailed chemical reactions responsible for detonation, deflagration, combustion, and slow ageing … Peptide Ion Fragmentation — Proteomics is an emerging technology that promises instant diagnoses of disease based upon characteristic molecular "markers." The primary analytical tool is tandem mass spectrometry. … Solvation Thermodynamics — Using data from REFPROP 8.0, thermodynamic quantities for the self-solvation of 76 pure fluids were computed. These quantities are valuable for comparison to similar data derived from experiment, … Understanding Protein Solution Phase Behavior via Coarse-Grained Modeling — Much of our knowledge of protein folding comes from experiments on polypeptides in dilute solutions or from theoretical models of isolated proteins. However, neither biological cells nor protein … Virtual Measurements — Compared with conventional, physical measurements, the cost of computational modeling continues to drop. This has driven many industries to incorporate computational predictions in their …

• Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures
• Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies
• The Fifth Industrial Fluid Properties Simulation Challenge †

• Molecular Dynamics Study of Surface-Tethered S(CH₂CH₂O)₆CH_{3: Helix Formation and Thermal Disorder}
• Pair Correlation Functions in Mixtures of Lennard-Jones Particles
• Experimental Vibrational Zero-Point Energies: Diatomic Molecules