Henryk A. Witek

Infrared Absorption Spectrum of the Simplest Criegee Intermediate CH ₂ OO

Yu-Te Su, Yu‐Hsuan Huang, Henryk A. Witek et al. · Science · 2013 · 265 citations

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and Ni

Guishan Zheng, Henryk A. Witek, Petia Bobadova‐Parvanova et al. · Journal of Chemical Theory and Computation · 2007 · 239 citations · Full text

Engineering, Bond Energies, Magnetic Resonance +17

Intruder state avoidance multireference Møller–Plesset perturbation theory

Henryk A. Witek, Yoong‐Kee Choe, James P. Finley et al. · Journal of Computational Chemistry · 2002 · 197 citations

Spectral Theory, Numerical Analysis, Engineering +15

Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities

Feng Xue, Stephan Irle, Henryk A. Witek et al. · Journal of the American Chemical Society · 2005 · 175 citations

Engineering, Gas Sensor, Chemistry +18

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

Mohammad Wahiduzzaman, Augusto F. Oliveira, Pier Philipsen et al. · Journal of Chemical Theory and Computation · 2013 · 153 citations

Parametrization Scheme, Engineering, Physics +14