Barry D. Dunietz
Kent State University(US)
Publications by Year
Research Areas
Molecular Junctions and Nanostructures, Spectroscopy and Quantum Chemical Studies, Photochemistry and Electron Transfer Studies, Organic Electronics and Photovoltaics, Advanced Chemical Physics Studies
Most-Cited Works
- → Advances in methods and algorithms in a modern quantum chemistry program package(2006)2,783 cited
- → Discovery and characterization of an acridine radical photoreductant(2020)527 cited
- → Correlated ab Initio Electronic Structure Calculations for Large Molecules(1999)288 cited
- → Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions(2011)182 cited
- → Large Scale ab Initio Quantum Chemical Calculation of the Intermediates in the Soluble Methane Monooxygenase Catalytic Cycle(2000)181 cited
- → Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals(2018)128 cited
- → Orbital gap predictions for rational design of organic photovoltaic materials(2014)127 cited
- → Activation of the C−H Bond of Methane by Intermediate Q of Methane Monooxygenase: A Theoretical Study(2001)114 cited
- → Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems(2001)97 cited
- → Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor–Acceptor Systems(2013)92 cited