Perturbative treatment of anharmonic vibrational effects on bond distances an extended Langevin dynamics method

von Shen, Tonghao
Veröffentlicht in: Journal of computational chemistry (2014)

DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules

von Wu, Anan
Veröffentlicht in: Journal of computational chemistry (2012)

XO an extended ONIOM method for accurate and efficient modeling of large systems

von Guo, Wenping
Veröffentlicht in: Journal of computational chemistry (2012)

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts the density functional models

von Wu, Anan
Veröffentlicht in: Journal of computational chemistry (2007)