常圧下で実現されるLBHB

Paola Gilli, Valerio Bertolasi, Valeria Ferretti, and Gastone Gilli, JACS 116, 909 (1994).

Covalent Nature of the Strong Homonuclear Hydrogen Bond Study of the 0-H---0 System by Crystal Structure Correlation Methods

グロッタス機構

Grotthuss mechanismグロッタス機構
carboxylic acidカルボン酸

平衡状態を高速に求めるためのsampling手法

multiple time step, REPSA
mass scaling method, Feenstra, K. A.; Hess, B.; Berendsen, H. J. C. J Comput Chem 1999, 20, 786. 
Mass tensor molecular dynamics, Charles H. Bennett

multicanonical
metadynamics
umbrella sampling
steered MD
lambda-dynamics
Adiabatic free energy dynamics (AFED)
reference potential spatial warping algorithm (REPSWA)

photo reaction review, TiO2

Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results, Amy L. Linsebigler, Guangquan. Lu, John T. Yates, hem. Rev., 1995, 95 (3), pp 735–758