TY - JOUR
T1 - Discovering predictive rules of chemistry from property landscapes
AU - Moore Tibbetts, Katharine W.
AU - Li, Richard
AU - Pelczer, István
AU - Rabitz, Herschel
N1 - Funding Information:
The authors acknowledge support from the NSF and DOE. We also thank Prof. W. Welsh for comments on the manuscript.
Funding Information:
Katharine Moore Tibbetts received her A.B. in 2005 and her Ph.D. in 2012 in chemistry at Princeton University, where she worked with Professor H. Rabitz and was the recipient of a National Science Foundation research fellowship. On a Fulbright fellowship in 2005–2006 she worked in the group of Professor Gerber at the University of Würzburg, Germany. She is a postdoctoral researcher in the laboratory of Professor R. Levis at Temple University. Her research interests include theoretical and experimental optimal control of quantum systems and applications of optimal control to chemistry and biology.
PY - 2013/5/30
Y1 - 2013/5/30
N2 - Predicting the chemical and physical properties of molecules often relies on systematic rules relating the properties to molecular characteristics. This Letter introduces a novel method to reveal predictive chemical rules based on analysis of the chemical property landscape, which specifies the functional relationship between a measured property and an appropriate set of molecular variables. As an illustration, we consider landscapes relating the 17O NMR chemical shift, 13C NMR chemical shift, and IR vibrational frequency to the moieties attached to a carbonyl group. Implications of this 'Chemscape' formulation for general molecular property prediction are discussed.
AB - Predicting the chemical and physical properties of molecules often relies on systematic rules relating the properties to molecular characteristics. This Letter introduces a novel method to reveal predictive chemical rules based on analysis of the chemical property landscape, which specifies the functional relationship between a measured property and an appropriate set of molecular variables. As an illustration, we consider landscapes relating the 17O NMR chemical shift, 13C NMR chemical shift, and IR vibrational frequency to the moieties attached to a carbonyl group. Implications of this 'Chemscape' formulation for general molecular property prediction are discussed.
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U2 - 10.1016/j.cplett.2013.03.040
DO - 10.1016/j.cplett.2013.03.040
M3 - Article
AN - SCOPUS:84878107049
SN - 0009-2614
VL - 572
SP - 1
EP - 12
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -