Ab Initio Reactive Computer Aided Molecular Design

Martínez, Todd J.

doi:10.1021/acs.accounts.7b00010

Ab Initio Reactive Computer Aided Molecular Design

Journal Article · Tue Mar 21 00:00:00 EDT 2017 · Accounts of Chemical Research

DOI:https://doi.org/10.1021/acs.accounts.7b00010· OSTI ID:1390717

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Stanford Univ., CA (United States). Dept. of Chemistry and PULSE Inst.; SLAC National Accelerator Lab., Menlo Park, CA (United States)

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 then opens the possibility of new discovery-based approaches to chemical reactivity, such as the recently proposed ab initio nanoreactor. Here, we argue that due to these and other recent advances, the holy grail of computational discovery for complex chemical reactivity is rapidly coming within our reach.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1390717

Journal Information:: Accounts of Chemical Research, Journal Name: Accounts of Chemical Research Journal Issue: 3 Vol. 50; ISSN 0001-4842

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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