Accurate potential energy surfaces for hydrogen abstraction reactions A benchmark study on the XYG3 doubly hybrid density functional

von Chen, Jun
Veröffentlicht in: Journal of computational chemistry (2017)

Self-consistent field for fragmented quantum mechanical model of large molecular systems

von Jin, Yingdi
Veröffentlicht in: Journal of computational chemistry (2016)

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

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

Analytic derivatives for the XYG3 type of doubly hybrid density functionals Theory, implementation, and assessment

von Su, Neil Qiang
Veröffentlicht in: Journal of computational chemistry (2013)