Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method

von Otsuka, Takao
Veröffentlicht in: Journal of computational chemistry (2015)

Wavelet transform analysis of ab initio molecular dynamics simulation application to core-excitation dynamics of BF3

von Otsuka, Takao
Veröffentlicht in: Journal of computational chemistry (2007)

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approxim...

von Imamura, Yutaka
Veröffentlicht in: Journal of computational chemistry (2007)

Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers

von Otsuka, Takao
Veröffentlicht in: Journal of computational chemistry (2002)