IPM Calendar 
Sunday 20 August 2017   Today  
Events for day: Thursday 22 June 2017    
           11:00 - 12:00     Nano Chemistry biweekly journal club
Ab Initio Reactive Computer Aided Molecular Design

School
NANO SCIENCES

Ab Initio Reactive Computer Aided Molecular Design

Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. This opens the possibility of new discovery-based ap ...