News

Aditya's work published in JACS

Aditya (and Chenru)’s paper on engineering MOF stability has been accepted in JACS! Check it out here!

Oct 4, 2021
Michael's collaborative work published in J. Phys. Chem. Lett.

Michael and Aditya’s paper with the Lu lab (UMN) on ML of heterobimetallic complexes has been accepted in J. Phys. Chem. Lett.! Check it out here!

Sep 28, 2021
Rimsha's work published in ACS Catal.

Rimsha (Ph.D. ‘21) and Vyshnavi’s paper on substrate positioning in enzymes is accepted in ACS Catalysis! Check it out here!

Sep 10, 2021
Chenru's work published in Chem. Sci.

Chenru’s paper on taming DFT errors with ML was accepted in Chemical Science! Check it out here!

Sep 1, 2021
Michael's InP QD doping paper published

Michael’s (PD ‘19-21) paper on InP QD doping has been accepted to Chem. Mater.! Check it out here!

Aug 19, 2021
Rimsha defends her Ph.D.

Congrats to Dr. Rimsha Mehmood on her thesis defense! Next stop, Merck, where Rimsha will be a senior scientist in molecular modeling!
Jul 23, 2021
Zhongyue's Chemistry Methods paper published

Zhongyue (PD ‘20 now TT AP Vanderbilt) and Natalia (UROP ‘18-20)’s paper on long range electronic coupling in AIMD has been published in Chemistry - Methods! Check it out here!

Jul 19, 2021
Vyshnavi's Topics in Catalysis paper published

Vyshnavi (and Aditya)’s paper on DFT functional sensitivity in catalysis has been published in Topics in Catalysis! Check it out here!

Jul 16, 2021
Invited Chemical Reviews paper published

Our Chemical Reviews on high-throughput screening and ML for transition metal chemistry was published online! Check it out here!

Jul 14, 2021
Zhongyue's paper on HypD published

Zhongyue’s (PD ‘20 now TT AP Vanderbilt) paper on substrate dynamics in HypD has been published in J. Phys. Chem. B! Check it out here!

Jun 25, 2021