Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum

Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical a

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combin

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging tr