Skill Sets and Fields of Expertise

SCIENTIFIC

  • structure, bonding, and reactivity in coordination chemistry, bioinorganic chemistry and metalloenzymology, organometallic chemistry 
  • physical inorganic chemistry, spectroscopy utilizing twelve orders of magnitude of electromagnetic radiation
  • full repertoire of computational methodology for structural molecular chemistry force field, semi-empirical (NDDO and DFTB), ab initio (WFN and DFT) levels
  • development of force fields, Hamiltonians, basis sets, density functionals
  • potential energy surface mapping, atomic-scale kinetics and thermodynamics from stationary, Monte Carlo, molecular dynamics simulations
  • ground and excited states of molecules, clusters, fibres, surfaces, crystals
  • molecular graphics, animations, visualization of computed properties
  • computational spectroscopy from electronic structure calculations
  • synchrotron X-ray adsorption and small-angle scattering techniques
  • dissemination of scientific research results at conferences, seminars, meetings and printed peer reviewed publications

TECHNICAL

  •  design (including air conditioning/power needs), construction, operation, troubleshooting, restoration (water damage) of compute server park (450+ cores, 110+ nodes)
  • Windows, Mac, Linux operating system management
  • AMBER/PCMODEL/Macromodel/OpenFF in Cerius2/Tinker molecular mechanics codes; MOPAC/DFTB+ semi-empirical codes, Gaussian/ADF/ORCA/GAMESS/CRYSTAL/Jaguar/Spartan/Hyperchem suites of computational chemistry programs
  • X-ray spectroscopic sample stage design, construction for temperature dependent in situ measurements

TRAINING

  • higher education (undergraduate, graduate, postdoctoral) lectures, laboratory exercises, recitations
  • X-ray spectroscopic data collection, data analysis, and interpretation workshop
  • computational chemistry (molecular and materials) workshop, organizer and instructor
  • outreach activities to elementary, middle, and high school students focused on structural molecular chemistry

SERVICE

  • editing and redacting the Hungarian Journal of Industry and Chemistry; editor-in-chief duties, DOI and OpenAccess management
  • federal grant review panels at NSF, NIH, ACS, NASA
  • SLAC/SSRL beamtime proposal review, Users’ Organization Executive Committee member, chair, annual meeting organizer
  • scientific peer reviews for national and international journals
  • design, development, and establishment of international student exchange and research collaboration programs with partners in Japan and Hungary
  • simultaneous management of research laboratory in Japan (Ibaraki University, Mito), USA (Montana State University, Bozeman), and Europe (University of Pannonia and ELTE University, Hungary