Research Interests

Chemical Modeling in the Materials, Life and Environmental Sciences

Ongoing advances and breakthroughs in synthesis and experimental characterization techniques yield increasing detailed molecular-level information about chemical processes that is becoming increasingly difficult to decipher without the guidance of modeling. Computer simulations have thus rapidly been permeating all branches of chemistry, not only because they may help interpret convoluted experimental data, but also because they ultimately allow for further educated experimental design over time-consuming and costly trial-and-error approaches. Our research program centers on the development and application of state-of-the-art molecular dynamics and quantum chemistry techniques for realistic simulations of chemical processes, enabled by high-performance computing and typically validated against top-notch experiments. Our research in chemical modeling across the materials, life and environmental sciences entails applications such as wear-resistant transition metal-nitride thin films and nanoparticles for opto-electronics, carbon-based molecular electronics, magnetic materials for spin catalysis, guest molecule encapsulation, membrane permeation, delivery of ligands to porous protein active sites, protein dynamics and reactions, small-molecule structure and reactivity, RNA structure fundamentals, photochemistry of ionic clusters as precursors of the solvated electron or models for DNA radiation damage, structure and formation thermodynamics of seeded droplets, toxic metal atmospheric chemistry, geochemistry. We maintain intensive collaborations with renown experimentalists worldwide, as connection with experiment is crucial for assessing the reliability of our computer simulations and theoretical models, which, in turn can be used to improve our fundamental understanding of chemistry.

Areas of method development and application:

• Nanomaterials and materials science

• Photochemistry and ultrasfast spectroscopy
• Water structure and solvation effects on chemical structure and reactivity
• Chemical biology
• First-principles, approximate and efficient molecular dynamics simulations

Selected on-going research projects

  • Carbon chemistry, encapsulation and spin catalysis
  • Dense transition metal nitride nanoparticles and materials
  • Cluster materials and amorphous materials (such as glasses)
  • Catalysis of chemical reactions by clusters, surfaces and organic/inorganic frameworks
  • Advanced materials for electrochemistry
  • Chemistry in extreme conditions (high-pressure, high-temperature, cluster impact)
  • Charge-transfer-to-solvent phenomena in clusters
  • Excited-state electron and molecular dynamics and femtosecond spectroscopy
  • Water in confined environments
  • Microsolvation in chemical reaction dynamics
  • Solvation structure of molecular ions, thermodynamics and spectroscopy
  • Molecular ions at interfaces and their effects on phase behavior and role in biology
  • Diffusion and reaction of small molecules in proteins (myoglobin, hemoglobin, GAPDH)
  • Enhanced sampling molecular dynamics simulations of proteins
  • Small-molecule permeation of lipid bilayers
  • Protein-protein interactions
  • Nucleic acid assemblies, structure and function
  • Advanced therapeutics, drugs and vaccines design